BioLiP

PDB

BioLiP

PDB CCD ID:

A1BR0

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl2 N2 O2

InChI:

InChI=1S/C14H16Cl2N2O2/c15-11-5-1-3-9(13(11)16)7-12(19)18-6-2-4-10(8-18)14(17)20/h1,3,5,10H,2,4,6-8H2,(H2,17,20)/t10-/m0/s1

InChIKey:

TXWPVJKFUSGQMQ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(Cl)c2Cl
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(Cl)c2Cl
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)Cl)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Cc1cccc(Cl)c1Cl)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2,3-dichlorophenyl)acetyl]piperidine-3-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).