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BioLiP

PDB CCD ID: 4OH
Number of entries in BioLiP: 2
Chemical formula: C18 H24 O4
InChI: InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0CC12CCC3c4ccc(cc4CCC3C1C(C(C2O)O)O)O
OpenEye OEToolkits 1.7.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1[C@H]([C@H]([C@@H]2O)O)O)O
Name:(14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol;
Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
ChEMBL: CHEMBL1230314
DrugBank: DB12235
ZINC: ZINC000005764481
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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