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BioLiP

PDB CCD ID: CV7
Number of entries in BioLiP: 2
Chemical formula: C28 H38 O6
InChI: InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKey: OXPLANUPKBHPMS-ZXBNPROVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CCCCC6
ACDLabs 12.01O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C
OpenEye OEToolkits 1.7.6C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
OpenEye OEToolkits 1.7.6CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O
CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6
Name:DESISOBUYTYRYL CICLESONIDE
ChEMBL: CHEMBL4594374
ZINC: ZINC000003931014
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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