BioLiP

PDB

BioLiP

PDB CCD ID:

P3L

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl N2 O3

InChI:

InChI=1S/C15H17ClN2O3/c16-9-1-2-13-12(7-9)11(4-6-21-13)15(20)18-10-3-5-17-14(19)8-10/h1-2,7,10-11H,3-6,8H2,(H,17,19)(H,18,20)/t10-,11-/m1/s1

InChIKey:

LDVBEXIDVVQUFA-GHMZBOCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2OCC[CH](C(=O)N[CH]3CCNC(=O)C3)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)N[C@@H]3CCNC(=O)C3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)NC3CCNC(=O)C3
CACTVS 3.385	Clc1ccc2OCC[C@@H](C(=O)N[C@@H]3CCNC(=O)C3)c2c1
ACDLabs 12.01	O=C1CC(CCN1)NC(=O)C1CCOc2ccc(Cl)cc21

Name:

(4R)-6-chloro-N-[(4R)-2-oxopiperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-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).