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BioLiP

PDB CCD ID: NHU
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N6 O2
InChI: InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24)
InChIKey: DYZNHQCKJOEZRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N
CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
ACDLabs 12.01O=C(N)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
Name:2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
ChEMBL: CHEMBL2170596
ZINC: ZINC000089469954
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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