BioLiP

PDB

BioLiP

PDB CCD ID:

NOQ

Number of entries in BioLiP:

Chemical formula:

C17 H26 N2 O4 S

InChI:

InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1

InChIKey:

QTGNVZPFJQOWFL-XJKSGUPXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1ccc(OC)cc1)CC2C(C(=O)NCCN)CCCC2
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)CC2CCCCC2C(=O)NCCN
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)C[CH]2CCCC[CH]2C(=O)NCCN
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN

Name:

(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE

DrugBank:

DB08287

ZINC:

ZINC000016052009

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).