BioLiP

PDB

BioLiP

PDB CCD ID:

I23

Number of entries in BioLiP:

Chemical formula:

C22 H34 N2 O3 S

InChI:

InChI=1S/C22H34N2O3S/c1-16-14-17(2)21(18(3)15-16)28(26,27)24-12-10-19(11-13-24)22(25)23-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,23,25)

InChIKey:

GTZJATJFRQCZIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C
CACTVS 3.370	Cc1cc(C)c(c(C)c1)[S](=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3
ACDLabs 12.01	O=S(=O)(c1c(cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3

Name:

N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide

ChEMBL:

CHEMBL469792

ZINC:

ZINC000002647124

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).