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BioLiP

PDB CCD ID: VD5
Number of entries in BioLiP: 1
Chemical formula: C27 H42 O3
InChI: InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18+/t23-,24+,25+,27+/m0/s1
InChIKey: PCPYFQNISYYIPU-QEWVMUDDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)CCCC(C)(C)O
ACDLabs 10.04OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(/C)CCCC(O)(C)C)\CCC12)C)\C3
CACTVS 3.341C\C(CCCC(C)(C)O)=C/1CC[C@H]2C(\CCC[C@]/12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3
OpenEye OEToolkits 1.5.0C/C(=C\1/CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O
CACTVS 3.341CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
Name:(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
ZINC: ZINC000016052267
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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