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BioLiP

PDB CCD ID: MI4
Number of entries in BioLiP: 1
Chemical formula: C36 H54 O3
InChI: InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26-,27+,28-,30+,31+,32-,33+,34+,35+,36-/m0/s1
InChIKey: GRHLVEDNKGFBSH-QTTWWCOESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](\C=C\C[C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C
CACTVS 3.341C[C@@H](/C=C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O)C(=C)[C@H](O)C6
ACDLabs 10.04OC6\C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C3)CC(C4)C5)C)\C6
OpenEye OEToolkits 1.5.0CC(C=CCC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
CACTVS 3.341C[CH](C=CC[CH](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
Name:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
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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