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BioLiP

PDB CCD ID: A1AT1
Number of entries in BioLiP: 1
Chemical formula: C31 H40 O3
InChI: InChI=1S/C31H40O3/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/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/t30-,31+/m0/s1
InChIKey: TUZHANAISKEZFG-YNKDMHFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)c3ccccc3C(=O)C1(O2)C)C)C)C)C
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c3ccccc3C2=O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2=O
ACDLabs 12.01C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CCC(\C)=C\CC12OC2(C)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C[C@@]12C(=O)c3ccccc3C(=O)[C@@]1(O2)C)/C)/C)/C)C
Name:(1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione;
menaquinone-4 epoxide
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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