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BioLiP

PDB CCD ID: VFX
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N O2
InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1
InChIKey: PNVNVHUZROJLTJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@H](CN(C)C)C2(O)CCCCC2
OpenEye OEToolkits 2.0.7CN(C)C[C@@H](c1ccc(cc1)OC)C2(CCCCC2)O
ACDLabs 12.01OC1(CCCCC1)C(CN(C)C)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O
CACTVS 3.385COc1ccc(cc1)[CH](CN(C)C)C2(O)CCCCC2
Name:1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
ChEMBL: CHEMBL251694
ZINC: ZINC000000896698
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)(download the PDF file).
  • 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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