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BioLiP

PDB CCD ID: B0L
Number of entries in BioLiP: 4
Chemical formula: C22 H25 N O3
InChI: InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1
InChIKey: YJRUCHHILBSMDC-GGXDDXSJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O
OpenEye OEToolkits 2.0.6CC=CC=CCCCC(C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O
CACTVS 3.385CC=CC=CCCC[CH](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
CACTVS 3.385C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
ACDLabs 12.01c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
Name:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
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)(download the PDF file).
  • 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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