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BioLiP

PDB CCD ID: M3J
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Br N4
InChI: InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)
InChIKey: MPGNABXYXOGUGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br
CACTVS 3.385Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
ACDLabs 12.01c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3
Name:6-bromo-N~2~-phenylquinazoline-2,4-diamine
ChEMBL: CHEMBL4869271
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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