SEQ2FUN

BioLiP

PDB CCD ID: A1IIL
Number of entries in BioLiP: 2
Chemical formula: C27 H40 O
InChI: InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,13,15,17,19,22-25H,6,8-12,14,16H2,1-5H3/t19-,22-,23+,24-,25+,26+,27-/m1/s1
InChIKey: QZDFWWJJVPACDE-DZYNJOPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.385C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.7CC(CCC=C(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C
OpenEye OEToolkits 2.0.7C[C@H](CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=CC(=O)C=C[C@]34C)C
Name:(8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;
desmost-1,4-diene-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).