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BioLiP

PDB CCD ID: 0GY
Number of entries in BioLiP: 3
Chemical formula: C7 H6 O7
InChI: InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
InChIKey: QWLUKZXOQAQUFQ-NAOWAUKJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
OpenEye OEToolkits 1.7.6C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
CACTVS 3.370OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
CACTVS 3.370OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O
Name:(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
ZINC: ZINC000100085022
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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