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BioLiP

PDB CCD ID: YS2
Number of entries in BioLiP: 1
Chemical formula: C24 H38 O3
InChI: InChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1
InChIKey: JPGZPBYJMAWTHF-HCMYXCKPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.7.6CC(CCCO)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
OpenEye OEToolkits 1.7.6C[C@H](CCCO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
CACTVS 3.370C[CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
ACDLabs 12.01OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3
Name:(1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
ChEMBL: CHEMBL1212956
ZINC: ZINC000058538292
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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