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Summary Geometry Related PDB entries

YQQ

Summary

Name:	(2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid
Formula:	C19 H16 Br N3 O4 S
Formal charge:	0
Formula weight:	462.317 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid
OpenEye OEToolkits	2.0.7	2-[2-[[3-[[(5-bromanyl-2-oxidanyl-phenyl)carbonylamino]methyl]phenyl]amino]-1,3-thiazol-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(c(O)cc1)C(=O)NCc1cc(ccc1)Nc1nc(cs1)CC(=O)O
InChI	InChI	1.06	InChI=1S/C19H16BrN3O4S/c20-12-4-5-16(24)15(7-12)18(27)21-9-11-2-1-3-13(6-11)22-19-23-14(10-28-19)8-17(25)26/h1-7,10,24H,8-9H2,(H,21,27)(H,22,23)(H,25,26)
InChIKey	InChI	1.06	CANFWKOSIVKKCK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1csc(Nc2cccc(CNC(=O)c3cc(Br)ccc3O)c2)n1
SMILES	CACTVS	3.385	OC(=O)Cc1csc(Nc2cccc(CNC(=O)c3cc(Br)ccc3O)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Nc2nc(cs2)CC(=O)O)CNC(=O)c3cc(ccc3O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Nc2nc(cs2)CC(=O)O)CNC(=O)c3cc(ccc3O)Br

225946

PDB entries from 2024-10-09

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