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BioLiP

PDB CCD ID: L39
Number of entries in BioLiP: 2
Chemical formula: C27 H41 I O3
InChI: InChI=1S/C27H41IO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1
InChIKey: AWHQELOUIOILMT-WQTURIIHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CI
ACDLabs 12.01ICC(C)CCC(=O)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CI
CACTVS 3.370C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.370C[CH](CI)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
Name:(3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione
ZINC: ZINC000098209095
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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