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BioLiP

PDB CCD ID: QC7
Number of entries in BioLiP: 1
Chemical formula: C25 H44 O3
InChI: InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
InChIKey: SZOBNGKCEOANMX-IBSCZREMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C2C(CCC1(C)C(C)C(C)CCC(=O)C)C3(CCC(CC3CC2O)O)C
CACTVS 3.385C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C
ACDLabs 12.01CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]2[C@H](CC[C@]1(C)[C@H](C)[C@H](C)CCC(=O)C)[C@]3(CC[C@H](C[C@H]3C[C@H]2O)O)C
CACTVS 3.385C[CH](CCC(C)=O)[CH](C)[C]1(C)CC[CH]2[CH]([CH](O)C[CH]3C[CH](O)CC[C]23C)[CH]1C
Name:(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
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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