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Summary Geometry Related PDB entries

O7I

Summary

Name:	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
Formula:	C22 H22 N2 O3
Formal charge:	0
Formula weight:	362.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
OpenEye OEToolkits	2.0.7	2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC
InChI	InChI	1.06	InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
InChIKey	InChI	1.06	LIZGTJPPOJGDHW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4
SMILES	CACTVS	3.385	CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(=O)O

223532

PDB entries from 2024-08-07

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