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BioLiP

PDB CCD ID: F1U
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[C]2(O)CCCC[CH]2CN(C)C
OpenEye OEToolkits 2.0.7CN(C)C[C@@H]1CCCC[C@]1(c2cccc(c2)OC)O
OpenEye OEToolkits 2.0.7CN(C)CC1CCCCC1(c2cccc(c2)OC)O
CACTVS 3.385COc1cccc(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, Peter L 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).

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