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BioLiP

PDB CCD ID: A1AVC
Number of entries in BioLiP: 5
Chemical formula: C31 H48 O2
InChI: InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey: BUFJIHPUGZHTHL-NKFFZRIASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/Cc1c(C)c(O)c2ccccc2c1O
CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCc1c(C)c(O)c2ccccc2c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2c1O)O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2c1O)O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
ACDLabs 12.01CC(C)CCCC(C)CCCC(C)CCCC(\C)=C\Cc1c(C)c(O)c2ccccc2c1O
Name:vitamin K1 hydroquinone;
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
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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