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BioLiP

PDB CCD ID: K8Y
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N O7
InChI: InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKey: JVZSGTXFIVTSIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O
ACDLabs 12.01c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O
Name:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
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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