BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQA

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl N2 O2

InChI:

InChI=1S/C15H17ClN2O2/c16-12-5-1-3-9-7-11(13(9)12)15(20)18-6-2-4-10(8-18)14(17)19/h1,3,5,10-11H,2,4,6-8H2,(H2,17,19)/t10-,11+/m0/s1

InChIKey:

PSMBGTQKKMWRON-WDEREUQCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2Cc3cccc(Cl)c23
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)Cl)[C@H](C2)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2Cc3cccc(Cl)c23
ACDLabs 14.52	O=C(C1Cc2cccc(Cl)c21)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)Cl)C(C2)C(=O)N3CCCC(C3)C(=O)N

Name:

(3S)-1-[(7R)-5-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]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).