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BioLiP

PDB CCD ID: SIH
Number of entries in BioLiP: 2
Chemical formula: C25 H34 O6
InChI: InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
InChIKey: JBBNFGYRYNBDIH-DBGGZKJISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C]12C)OC(=O)CCC(O)=O
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C(=O)C)C
Name:PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
DrugBank: DB08547
ZINC: ZINC000013512622
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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