BioLiP

PDB

BioLiP

PDB CCD ID:

NTV

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N O2

InChI:

InChI=1S/C12H14ClNO2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1

InChIKey:

BKWNJEPRFSSIFE-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C(=O)C1CCCO1)c2cccc(c2C)Cl
OpenEye OEToolkits 2.0.6	Cc1c(cccc1Cl)NC(=O)[C@@H]2CCCO2
CACTVS 3.385	Cc1c(Cl)cccc1NC(=O)[C@@H]2CCCO2
CACTVS 3.385	Cc1c(Cl)cccc1NC(=O)[CH]2CCCO2
OpenEye OEToolkits 2.0.6	Cc1c(cccc1Cl)NC(=O)C2CCCO2

Name:

(2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide

ChEMBL:

CHEMBL4998099

ZINC:

ZINC000000804572

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).