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Summary Geometry Related PDB entries

A1A45

Summary

Name:	2-({1-[(4-bromonaphthalen-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)-2-methylpropanoic acid
Formula:	C21 H18 Br N3 O2 S
Formal charge:	0
Formula weight:	456.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-({1-[(4-bromonaphthalen-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)-2-methylpropanoic acid
OpenEye OEToolkits	2.0.7	2-[1-[(4-bromanylnaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(C)(C)Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc21
InChI	InChI	1.06	InChI=1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)
InChIKey	InChI	1.06	VKHXJKYGFGXZSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(Sc1nc2ncccc2n1Cc3ccc(Br)c4ccccc34)C(O)=O
SMILES	CACTVS	3.385	CC(C)(Sc1nc2ncccc2n1Cc3ccc(Br)c4ccccc34)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C(=O)O)Sc1nc2c(n1Cc3ccc(c4c3cccc4)Br)cccn2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C(=O)O)Sc1nc2c(n1Cc3ccc(c4c3cccc4)Br)cccn2

247536

PDB entries from 2026-01-14

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