English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1CV8

Summary

Name:	2-({(1R)-1-[2-(1,3-dihydro-2H-isoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxo-3,4-dihydroquinazolin-8-yl]ethyl}amino)benzoic acid
Formula:	C31 H32 N4 O4
Formal charge:	0
Formula weight:	524.61 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-({(1R)-1-[2-(1,3-dihydro-2H-isoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxo-3,4-dihydroquinazolin-8-yl]ethyl}amino)benzoic acid
OpenEye OEToolkits	3.1.0.0	2-[[(1~{R})-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1ccccc1NC(C)c1cc(C)cc2C(=O)N(C3CCOCC3)C(=Nc21)N1Cc2ccccc2C1
InChI	InChI	1.06	InChI=1S/C31H32N4O4/c1-19-15-25(20(2)32-27-10-6-5-9-24(27)30(37)38)28-26(16-19)29(36)35(23-11-13-39-14-12-23)31(33-28)34-17-21-7-3-4-8-22(21)18-34/h3-10,15-16,20,23,32H,11-14,17-18H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKey	InChI	1.06	TYEGOGRZYHRNKH-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)N(C4CCOCC4)C(=Nc23)N5Cc6ccccc6C5
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)N(C4CCOCC4)C(=Nc23)N5Cc6ccccc6C5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)N=C(N(C2=O)C4CCOCC4)N5Cc6ccccc6C5
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(c(c1)C(C)Nc3ccccc3C(=O)O)N=C(N(C2=O)C4CCOCC4)N5Cc6ccccc6C5

260320

PDB entries from 2026-09-30

PDB statistics

PDBj update info

Contact PDBj

numon