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BioLiP

PDB CCD ID: 1XG
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N O3
InChI: InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m1/s1
InChIKey: QEPYZBPOTYDXNA-IZFUEKCOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CC/C=C/C/C=C/C)C(O)CC(=O)N
CACTVS 3.385CC=CCC=CCCC(=O)[CH](O)CC(N)=O
OpenEye OEToolkits 1.7.6C/C=C/C/C=C/CCC(=O)[C@@H](CC(=O)N)O
OpenEye OEToolkits 1.7.6CC=CCC=CCCC(=O)C(CC(=O)N)O
CACTVS 3.385C\C=C\C\C=C\CCC(=O)[C@H](O)CC(N)=O
Name:(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
ZINC: ZINC000103522523
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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