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BioLiP

PDB CCD ID: 0GV
Number of entries in BioLiP: 3
Chemical formula: C27 H44 O2
InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey: YIKKMWSQVKJCOP-ABXCMAEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
ACDLabs 12.01O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
CACTVS 3.370CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]12C)[C]4(C)CC[CH](O)CC4=CC3=O
CACTVS 3.370CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O
Name:(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one;
7-ketocholesterol
ChEMBL: CHEMBL1278177
ZINC: ZINC000005758789
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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