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BioLiP

PDB CCD ID: FMV
Number of entries in BioLiP: 2
Chemical formula: C28 H40 O4
InChI: InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1
InChIKey: LQSIVELXOQAADQ-YQCVTLPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](c1ccc(o1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
OpenEye OEToolkits 1.7.0CC(c1ccc(o1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
CACTVS 3.370C[CH]([CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)c4oc(cc4)C(C)(C)O
CACTVS 3.370C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O
ACDLabs 12.01OC(c1oc(cc1)C(C3CCC4C(=C\C=C2/C(=C)C(O)CC(O)C2)\CCCC34C)C)(C)C
Name:(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
ZINC: ZINC000098208894
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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