SEQ2FUN

BioLiP

PDB CCD ID: A1EIL
Number of entries in BioLiP: 1
Chemical formula: C31 H46 O3
InChI: InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30-,31+/m1/s1
InChIKey: KUTXFBIHPWIDJQ-BTPXSFBUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](CCC[C@@H](C)CCC/C(=C/C[C@]12C(=O)c3ccccc3C(=O)[C@]1(O2)C)/C)CCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)c3ccccc3C(=O)C1(O2)C)C
CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2=O
CACTVS 3.385CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\C[C@@]12O[C@]1(C)C(=O)c3ccccc3C2=O
Name:(1~{a}~{R},7~{a}~{S})-7~{a}-methyl-1~{a}-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione;
Vitamin K1 oxide;
Vitamin K epoxide
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).