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BioLiP

PDB CCD ID: QM1
Number of entries in BioLiP: 2
Chemical formula: C8 H7 N O4
InChI: InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey: HQPMJFFEXJELOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1cccnc1C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(nc1)C(=O)O)CC(=O)O
ACDLabs 12.01c1cnc(c(c1)CC(O)=O)C(=O)O
Name:3-(carboxymethyl)pyridine-2-carboxylic acid
ChEMBL: CHEMBL280828
ZINC: ZINC000002558689
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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