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BioLiP

PDB CCD ID: 0YZ
Number of entries in BioLiP: 3
Chemical formula: C20 H28 O5
InChI: InChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,22H,2-9,13H2,1H3,(H,23,24)/b19-15-
InChIKey: QHFZPXDAWCLNPO-CYVLTUHYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)C=C(O)C(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)C=C(C(=O)O)O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)c1cc(OCCCCCCCCCC)ccc1
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C(O)=O
Name:(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
ChEMBL: CHEMBL2063258
ZINC: ZINC000101516206
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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