BioLiP

PDB

BioLiP

PDB CCD ID:

62J

Number of entries in BioLiP:

Chemical formula:

C20 H25 N O2 S

InChI:

InChI=1S/C20H25NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-4,9-11,14-15,17,21H,5-8,12-13H2,1H3/t15-,17+

InChIKey:

YJJNZSNCUYMDTL-WOVMCDHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COC(=O)C1CCC(CC1)CNCc2cccc(c2)c3ccsc3
CACTVS 3.385	COC(=O)[CH]1CC[CH](CC1)CNCc2cccc(c2)c3cscc3
ACDLabs 12.01	C1C(C(=O)OC)CCC(C1)CNCc3cc(c2ccsc2)ccc3
CACTVS 3.385	COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(c2)c3cscc3

Name:

methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate

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).