Misplaced Pages:WikiProject Chemicals/Chembox validation/VerifiedDataSandbox: Difference between revisions

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Revision as of 10:11, 21 November 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 461587485 of page Nimetazepam for the Chem/Drugbox validation project (updated: 'DrugBank', 'CAS_number').← Previous edit		Revision as of 10:12, 21 November 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 461587796 of page Bombesin for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').Next edit →
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	{{ambox \| text = This page contains a copy of the infobox ({{tl\|~~drugbox~~}}) taken from revid of page ] with values updated to verified values.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{~~Drugbox~~		{{Chembox
		⚫	\| verifiedrevid = 461586545
	\| Verifiedfields = changed
			\|ImageFile=Bombesin_full.png
⚫	\| verifiedrevid = ~~408769163~~
			\|ImageSize=400px
	\| IUPAC_name = 2-methyl-9-nitro-6-phenyl-<br>2,5-diazabicycloundeca-5,8,10,12-tetraen-3-one
			\|IUPACName=
	\| image = Nimetazepam.svg
			\|OtherNames= Pyr-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2
	\| width = 150
			\|Section1= {{Chembox Identifiers
	\| image2 = Nimetazepam3d.png
		⚫	\| CASNo_Ref = {{cascite\|correct\|??}}

		⚫	\| CASNo = <!-- blanked - oldvalue: 31362-50-2 -->
	<!--Clinical data-->
		⚫	\| PubChem=16133891
	\| tradename =
	\| Drugs.com = {{drugs.com\|international\|nimetazepam}}
	\| pregnancy_category = X
	\| legal_AU = S9
	\| legal_US = Schedule IV
	\| legal_status = ]<small> (])</small>
	\| routes_of_administration = Oral

	<!--Pharmacokinetic data-->
	\| bioavailability = 95%
	\| metabolism = ]
	\| elimination_half-life = 14-30 hours
	\| excretion = ]

	<!--Identifiers-->
⚫	\| ~~CAS_number_Ref~~ = {{cascite\|correct\|??}}
⚫	\| ~~CAS_number~~ = <!-- blanked - oldvalue: ~~2011~~-67-8 -->
	\| ATC_prefix = N05
⚫	\| PubChem = ~~4496~~
	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
	\| DrugBank = <!-- blanked - oldvalue: ? -->
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
⚫	\| ChemSpiderID = ~~4340~~
	\| UNII_Ref = {{fdacite\|changed\|FDA}}
	\| UNII = 4532264KW6
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| KEGG = D01593
	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}		\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| ChEMBL = ~~13341~~		\| ChEMBL = <!-- blanked - oldvalue: 437027 -->
			\| IUPHAR_ligand = 616

		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	<!--Chemical data-->
		⚫	\| ChemSpiderID = 26286924
	\| C=16 \| H=13 \| N=3 \| O=3
			\| SMILES = C(C(=O)N(C(C)C)C(=O)NCC(=O)N(Cc1cnc1)C(=O)N(CC(C)C)C(=O)N(CCSC)C(=O)N)NC(=O)(Cc2cc3ccccc32)NC(=O)(CCC(=O)N)NC(=O)(CC(=O)N)NC(=O)CNC(=O)(CC(C)C)NC(=O)(CCCNC(=N)N)NC(=O)(CCC(=O)N)NC(=O)4CCC(=O)N4
	\| molecular_weight = 295.3
			\| InChI = 1/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)80-31-56(100)87-51(29-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-50(27-39-26-38-12-9-10-13-41(38)84-39)66(109)83-37(7)60(103)95-58(36(5)6)70(113)81-32-57(101)86-49(28-40-30-78-33-82-40)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,26,30,33-37,42-51,58,84H,11,14-25,27-29,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,82)(H,80,104)(H,81,113)(H,83,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
	\| smiles = (=O)c3cc\1c(N(C(=O)C/N=C/1c2ccccc2)C)cc3
			\| InChIKey = DNDCVAGJPBKION-DOPDSADYBW
	\| InChI = 1/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
		⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| InChIKey = GWUSZQUVEVMBPI-UHFFFAOYAS
			\| StdInChI = 1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)80-31-56(100)87-51(29-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-50(27-39-26-38-12-9-10-13-41(38)84-39)66(109)83-37(7)60(103)95-58(36(5)6)70(113)81-32-57(101)86-49(28-40-30-78-33-82-40)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,26,30,33-37,42-51,58,84H,11,14-25,27-29,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,82)(H,80,104)(H,81,113)(H,83,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
⚫	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
		⚫	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChI = 1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
		⚫	\| StdInChIKey = DNDCVAGJPBKION-DOPDSADYSA-N
⚫	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
			}}
⚫	\| StdInChIKey = ~~GWUSZQUVEVMBPI~~-~~UHFFFAOYSA~~-N
			\|Section2= {{Chembox Properties
			\| Formula=C<sub>71</sub>H<sub>110</sub>N<sub>24</sub>O<sub>18</sub>S
			\| MolarMass=1619.85
			\| Appearance=
			\| Density=
			\| MeltingPt=
			\| BoilingPt=
			\| Solubility=
			}}
			\|Section3= {{Chembox Hazards
			\| MainHazards=
			\| FlashPt=
			\| Autoignition=
			}}
	}}		}}

Revision as of 10:12, 21 November 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 461587796 of page Bombesin with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
File:Bombesin full.png
Other names Pyr-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Identifiers
3D model (JSmol)	Interactive image
ChemSpider	26286924
IUPHAR/BPS	616
PubChem CID	16133891
InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)80-31-56(100)87-51(29-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-50(27-39-26-38-12-9-10-13-41(38)84-39)66(109)83-37(7)60(103)95-58(36(5)6)70(113)81-32-57(101)86-49(28-40-30-78-33-82-40)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,26,30,33-37,42-51,58,84H,11,14-25,27-29,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,82)(H,80,104)(H,81,113)(H,83,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1Key: DNDCVAGJPBKION-DOPDSADYSA-N InChI=1/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)80-31-56(100)87-51(29-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-50(27-39-26-38-12-9-10-13-41(38)84-39)66(109)83-37(7)60(103)95-58(36(5)6)70(113)81-32-57(101)86-49(28-40-30-78-33-82-40)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,26,30,33-37,42-51,58,84H,11,14-25,27-29,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,82)(H,80,104)(H,81,113)(H,83,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1Key: DNDCVAGJPBKION-DOPDSADYBW
SMILES C(C(=O)N(C(C)C)C(=O)NCC(=O)N(Cc1cnc1)C(=O)N(CC(C)C)C(=O)N(CCSC)C(=O)N)NC(=O)(Cc2cc3ccccc32)NC(=O)(CCC(=O)N)NC(=O)(CC(=O)N)NC(=O)CNC(=O)(CC(C)C)NC(=O)(CCCNC(=N)N)NC(=O)(CCC(=O)N)NC(=O)4CCC(=O)N4
Properties
Chemical formula	C₇₁H₁₁₀N₂₄O₁₈S
Molar mass	1619.85
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Tracking categories (test):

SizeSet

Chemical compound