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Summary Geometry Related PDB entries

PSB

Summary

Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE
Formula:	C25 H21 N7 O3 S
Formal charge:	0
Formula weight:	499.544 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide
OpenEye OEToolkits	1.5.0	3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-e]pyrimidin-2-yl)-N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO
SMILES	CACTVS	3.341	Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO
InChI	InChI	1.03	InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)
InChIKey	InChI	1.03	IXDQOBDHBWEZOH-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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