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BioLiP

PDB CCD ID: PLB
Number of entries in BioLiP: 7
Chemical formula: C18 H11 Cl2 N3 O4
InChI: InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
InChIKey: VNDRRWBKNSHALL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
ACDLabs 10.04Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
OpenEye OEToolkits 1.5.0c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl
Name:2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID;
5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
ChEMBL: CHEMBL1204498
DrugBank: DB08402
ZINC: ZINC000012358153
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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