BioLiP

PDB

BioLiP

PDB CCD ID:

64D

Number of entries in BioLiP:

Chemical formula:

C13 H17 Cl N2 O4 S

InChI:

InChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)

InChIKey:

CFNWARLITZSZQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 12.01	Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2
OpenEye OEToolkits 1.7.6	c1cc(ccc1S(=O)(=O)NCC2CCN(CC2)C(=O)O)Cl

Name:

4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid

ZINC:

ZINC000222803114

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).