BioLiP

PDB

BioLiP

PDB CCD ID:

F1U

Number of entries in BioLiP:

Chemical formula:

C16 H25 N O2

InChI:

InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1

InChIKey:

TVYLLZQTGLZFBW-GOEBONIOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)[C]2(O)CCCC[CH]2CN(C)C
OpenEye OEToolkits 2.0.7	CN(C)C[C@@H]1CCCC[C@]1(c2cccc(c2)OC)O
OpenEye OEToolkits 2.0.7	CN(C)CC1CCCCC1(c2cccc(c2)OC)O
CACTVS 3.385	COc1cccc(c1)[C@]2(O)CCCC[C@H]2CN(C)C

Name:

(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;
(s,s)-tramadol

ChEMBL:

CHEMBL4059722

ZINC:

ZINC000000002200

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).