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Summary Geometry Related PDB entries

1QA

Summary

Name:	(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
Formula:	C19 H14 N4 O4 S
Formal charge:	0
Formula weight:	394.404 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[2-[2-(5-cyano-3-oxidanyl-pyridin-2-yl)-1,3-thiazol-4-yl]ethanoylamino]-2-phenyl-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
InChI	InChI	1.03	InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKey	InChI	1.03	KPGRSPXHOOAVBE-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
SMILES	CACTVS	3.370	OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O

223532

数据于2024-08-07公开中

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