BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKE

Number of entries in BioLiP:

Chemical formula:

C16 H14 F2 N2 O3 S

InChI:

InChI=1S/C16H14F2N2O3S/c1-24(22,23)15-13(17)5-10(6-14(15)18)20-16(21)12-7-11(12)9-3-2-4-19-8-9/h2-6,8,11-12H,7H2,1H3,(H,20,21)/t11-,12+/m1/s1

InChIKey:

CNDFLDUSXNNHCV-NEPJUHHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1c(F)cc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1F
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1c(cc(cc1F)NC(=O)[C@H]2C[C@@H]2c3cccnc3)F
ACDLabs 14.52	CS(=O)(=O)c1c(F)cc(cc1F)NC(=O)C1CC1c1cccnc1
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1c(cc(cc1F)NC(=O)C2CC2c3cccnc3)F
CACTVS 3.385	C[S](=O)(=O)c1c(F)cc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1F

Name:

(1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-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).