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BioLiP

PDB CCD ID: 41V
Number of entries in BioLiP: 1
Chemical formula: C26 H44 O3
InChI: InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24-,26-/m1/s1
InChIKey: PKFBWEUIKKCWEW-VWYYVUTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3
ACDLabs 12.01OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C/C=C3C[C@H](C[C@@H](C3)O)O)C
Name:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
ZINC: ZINC000199535689
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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