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Summary Geometry Related PDB entries

A1EEC

Summary

Name:	(2~{R})-2-[2-[1-[(1~{R})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid
Formula:	C26 H23 Cl2 N3 O2
Formal charge:	0
Formula weight:	480.386 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-[1-[(1~{R})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/t14-,15-/m1/s1
InChIKey	InChI	1.06	JPJWHCNGSBCZMI-HUUCEWRRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](n1cnc2cnc(cc12)c3ccccc3[C@@H](C)C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl
SMILES	CACTVS	3.385	C[CH](n1cnc2cnc(cc12)c3ccccc3[CH](C)C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1c2cc3c(cn2)ncn3[C@H](C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1c2cc3c(cn2)ncn3C(C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O

247536

PDB entries from 2026-01-14

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