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BioLiP

PDB CCD ID: 859
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N5 O2
InChI: InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
CACTVS 3.341NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2
Name:2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
ChEMBL: CHEMBL242237
DrugBank: DB07268
ZINC: ZINC000014960224
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)(download the PDF file).
  • 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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