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BioLiP

PDB CCD ID: S5H
Number of entries in BioLiP: 2
Chemical formula: C25 H38 O5
InChI: InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
InChIKey: UVTGFMKBPVLATL-DSOJQRAMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(=O)C)CC2)CCC3C4)C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
Name:5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
DrugBank: DB08510
ZINC: ZINC000011422518
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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