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BioLiP

PDB CCD ID: 0C9
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N4 O4
InChI: InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKey: UIAQHDUGAOFVJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
ACDLabs 12.01O=C(O)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
Name:2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
ChEMBL: CHEMBL2170592
ZINC: ZINC000000075475
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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