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BioLiP

PDB CCD ID: CIZ
Number of entries in BioLiP: 1
Chemical formula: C5 H6 O4
InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6C/C(=C/C(=O)O)/C(=O)O
CACTVS 3.385CC(=C/C(O)=O)/C(O)=O
ACDLabs 12.01O=C(O)C(C)=[C@H]C(O)=O
CACTVS 3.385CC(=CC(O)=O)C(O)=O
Name:(~{Z})-2-methylbut-2-enedioic acid;
CITRACONATE
DrugBank: DB04734
ZINC: ZINC000003860287
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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