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BioLiP

PDB CCD ID: YI4
Number of entries in BioLiP: 1
Chemical formula: C31 H50 O4
InChI: InChI=1S/C31H50O4/c1-6-8-23-14-17-31(5)26(21(2)9-7-16-30(3,4)35)12-13-27(31)24(23)11-10-22-19-28(33)25(15-18-32)29(34)20-22/h6,10-11,15,21,23,26-29,32-35H,1,7-9,12-14,16-20H2,2-5H3/b22-10-,24-11+,25-15+/t21-,23-,26-,27+,28-,29-,31-/m1/s1
InChIKey: VQPYCEUJPLIUFQ-ZVOFGSMJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC3C(=C\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)C3
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H](/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)CC=C)C
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C]12C)CC=C
CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)[C@@H](CC[C@]12C)CC=C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)CC=C)C
Name:(1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
ChEMBL: CHEMBL2426446
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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