SEQ2FUN

BioLiP

PDB CCD ID: A1IF2
Number of entries in BioLiP: 4
Chemical formula: C27 H42 O2
InChI: InChI=1S/C27H42O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h12,15,17-18,21-24,29H,6-11,13-14,16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey: PFXYJIRDMVQBGX-REEZCCHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C
CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C
Name:25-OH-cholest-1,4-diene-3-one;
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).