BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYK

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O2

InChI:

InChI=1S/C18H18ClN3O2/c1-11-6-7-12(10-13(11)17(20)23)21-15-8-9-22(18(15)24)16-5-3-2-4-14(16)19/h2-7,10,15,21H,8-9H2,1H3,(H2,20,23)/t15-/m0/s1

InChIKey:

QGUKHHBQJVYLMV-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)N)NC2CCN(C2=O)c3ccccc3Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)N)N[C@H]2CCN(C2=O)c3ccccc3Cl
CACTVS 3.385	Cc1ccc(N[CH]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O
CACTVS 3.385	Cc1ccc(N[C@H]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O

Name:

5-[[(3S)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide;
5-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino}-2-methylbenzamide

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).