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BioLiP Library

PDB CCD ID: CA9
Number of entries in BioLiP: 2
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/h9,16,18-19,22-25,28-30H,6-8,12-15,17H2,1-5H3/t18-,19-,22-,23-,24-,25-,27-/m1/s1
InChIKey: YCBJWNMIMDLOPD-ADFBMCJESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)O
OpenEye OEToolkits 1.7.0C[C@H]1[C@@H](CC(=C[C@H]1O)C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)O
CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)[C@@H](C)[C@H](O)C3
ACDLabs 12.01OC3C=C(C#CC1=CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C#CC3=C[CH](O)[CH](C)[CH](O)C3
Name:(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
ZINC: ZINC000095920587
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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