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BioLiP Library

PDB CCD ID: 7FQ
Number of entries in BioLiP: 2
Chemical formula: C26 H32 O3
InChI: InChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1
InChIKey: BREKPNLFASZYNM-NIPAYODJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C
CACTVS 3.385COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O
CACTVS 3.385COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
Name:(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
ZINC: ZINC000584905350
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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