BioLiP

PDB

BioLiP

PDB CCD ID:

5C3

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O3 S

InChI:

InChI=1S/C14H20N2O3S/c15-10-11-6-8-12(9-7-11)14(17)16-20(18,19)13-4-2-1-3-5-13/h1-5,11-12H,6-10,15H2,(H,16,17)/t11-,12-

InChIKey:

BCEUUNKKXUMFST-HAQNSBGRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)S(=O)(=O)NC(=O)C2CCC(CC2)CN
CACTVS 3.385	NC[C@H]1CC[C@@H](CC1)C(=O)N[S](=O)(=O)c2ccccc2
ACDLabs 12.01	O=S(=O)(c1ccccc1)NC(=O)C2CCC(CN)CC2
CACTVS 3.385	NC[CH]1CC[CH](CC1)C(=O)N[S](=O)(=O)c2ccccc2

Name:

4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide

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).