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Summary Geometry Related PDB entries

RLN

Summary

Name:	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
Formula:	C17 H14 N2 O3 S
Formal charge:	0
Formula weight:	326.37 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[(thieno[3,2-b]pyridin-7-ylcarbonylamino)methyl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12
InChI	InChI	1.06	InChI=1S/C17H14N2O3S/c20-15(21)9-11-1-3-12(4-2-11)10-19-17(22)13-5-7-18-14-6-8-23-16(13)14/h1-8H,9-10H2,(H,19,22)(H,20,21)
InChIKey	InChI	1.06	CLXWTDODTCGGCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1
SMILES	CACTVS	3.385	OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3

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PDB entries from 2024-10-09

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