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BioLiP

PDB CCD ID: 3JM
Number of entries in BioLiP: 1
Chemical formula: C11 H10 O6
InChI: InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey: KVTUASDNLLIPPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O
CACTVS 3.385OC(=O)CCc1cccc(C(O)=O)c1C(O)=O
Name:3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid;
3-carboxy-ethyl-phthalic acid
ZINC: ZINC000219657871
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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