BioLiP

PDB

BioLiP

PDB CCD ID:

MWA

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl F N2 O3 S

InChI:

InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1

InChIKey:

GRRLMNOEYDEZJF-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
ACDLabs 12.01	c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
CACTVS 3.385	C[S](=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

Name:

(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide

ChEMBL:

CHEMBL4468918

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).