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BioLiP

PDB CCD ID: YS3
Number of entries in BioLiP: 1
Chemical formula: C26 H42 O3
InChI: InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(27)18(2)24(28)16-19/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1
InChIKey: JLJBOAPFTSKXIR-PXIOBPQKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.7.6C[C@H](CCC(C)(C)O)[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[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.7.6CC(CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
ACDLabs 12.01OC3C(=C)\C(O)C\C(=C\C=C1/CCCC2(C)C(C(C)CCC(O)(C)C)CCC12)C3
Name:(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
ChEMBL: CHEMBL1214510
ZINC: ZINC000058583723
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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