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BioLiP

PDB CCD ID: CO1
Number of entries in BioLiP: 5
Chemical formula: C27 H44 O2
InChI: InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
ACDLabs 10.04OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
CACTVS 3.341C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
CACTVS 3.341C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
OpenEye OEToolkits 1.5.0C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
Name:17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL;
24,25(S)-EPOXYCHOLESTEROL
ChEMBL: CHEMBL434302
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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