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Summary Geometry Related PDB entries

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Summary

Name:	2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:	C25 H22 N2 O2
Formal charge:	0
Formula weight:	382.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
OpenEye OEToolkits	2.0.6	2-cyclopentyl-4-(5-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5CC(c4c(C(O)=O)ccc(c3c2cc(c1ccccc1)cnc2nc3)c4)CC5
InChI	InChI	1.03	InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
InChIKey	InChI	1.03	WVSBGSNVCDAMCF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O

230083

PDB entries from 2025-01-15

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