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BioLiP

PDB CCD ID: BVS
Number of entries in BioLiP: 1
Chemical formula: C11 H10 O4
InChI: InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-
InChIKey: HTHFQYJFCHROLP-POHAHGRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C(=O)/C=C(O)/C(O)=O
CACTVS 3.385Cc1ccc(cc1)C(=O)C=C(O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C(=O)C=C(C(=O)O)O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01C(/C(c1ccc(C)cc1)=O)=C(\C(O)=O)O
Name:(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
ZINC: ZINC000100006608
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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