BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITP

Number of entries in BioLiP:

Chemical formula:

C26 H21 Cl N2 O3

InChI:

InChI=1S/C26H21ClN2O3/c27-17-5-3-6-20(15-17)29(19-12-10-18(11-13-19)28-14-4-9-25(28)31)26(32)23-16-24(30)22-8-2-1-7-21(22)23/h1-3,5-8,10-13,15,23H,4,9,14,16H2/t23-/m1/s1

InChIKey:

QHXYLNDXNZHBPZ-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)N(C(=O)[CH]2CC(=O)c3ccccc23)c4ccc(cc4)N5CCCC5=O
CACTVS 3.385	Clc1cccc(c1)N(C(=O)[C@@H]2CC(=O)c3ccccc23)c4ccc(cc4)N5CCCC5=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CC2=O)C(=O)N(c3ccc(cc3)N4CCCC4=O)c5cccc(c5)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CC2=O)C(=O)N(c3ccc(cc3)N4CCCC4=O)c5cccc(c5)Cl

Name:

(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-~{N}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,2-dihydroindene-1-carboxamide;
(1R)-N-(3-chlorophenyl)-3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]indane-1-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).