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BioLiP

PDB CCD ID: 17M
Number of entries in BioLiP: 2
Chemical formula: C19 H22 O2
InChI: InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
InChIKey: FQMQOMRDADWGJJ-GBESFXJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2(C)O)O
CACTVS 3.341C[C]1(O)CC[CH]2c3ccc4cc(O)ccc4c3CC[C]12C
CACTVS 3.341C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C
ACDLabs 10.04Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
OpenEye OEToolkits 1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CC[C@@]2(C)O)O
Name:17-METHYL-17-ALPHA-DIHYDROEQUILENIN
DrugBank: DB06871
ZINC: ZINC000005048688
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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