BioLiP

PDB

BioLiP

PDB CCD ID:

80X

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N3 O3

InChI:

InChI=1S/C14H16ClN3O3/c1-9(19)18-6-5-16-14(21)12(18)8-13(20)17-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,16,21)(H,17,20)/t12-/m1/s1

InChIKey:

VFCHONURCHBPEO-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(c2)Cl
CACTVS 3.385	CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCNC(=O)C1CC(=O)Nc2cccc(c2)Cl
CACTVS 3.385	CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(Cl)c2

Name:

N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide

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).