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BioLiP

PDB CCD ID: 0YY
Number of entries in BioLiP: 2
Chemical formula: C18 H24 O5
InChI: InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
InChIKey: LOLDLWKHRAJWHI-LGMDPLHJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O
CACTVS 3.370CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.370CCCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1
Name:(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
ChEMBL: CHEMBL2063259
ZINC: ZINC000101516214
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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