BioLiP

PDB

BioLiP

PDB CCD ID:

H5D

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N2 O2

InChI:

InChI=1S/C20H21ClN2O2/c1-14(24)23-10-4-9-19(23)16-6-2-5-15(11-16)12-20(25)22-18-8-3-7-17(21)13-18/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3,(H,22,25)/t19-/m0/s1

InChIKey:

VRSVKGOGNLDSRR-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc3)=O
CACTVS 3.385	CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2
OpenEye OEToolkits 2.0.6	CC(=O)N1CCC[C@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
CACTVS 3.385	CC(=O)N1CCC[CH]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2
OpenEye OEToolkits 2.0.6	CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl

Name:

2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide

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).