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BioLiP

PDB CCD ID: 6WW
Number of entries in BioLiP: 2
Chemical formula: C25 H31 N O
InChI: InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey: IDPMXHQQTVPBJQ-VAFBSOEGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2N(C)c5ccccc5)O
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CCC2N(C)c5ccccc5)O
CACTVS 3.385CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)c5ccccc5
Name:(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
ZINC: ZINC000584905041
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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