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BioLiP

PDB CCD ID: M23
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N4 O
InChI: InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)
InChIKey: YCEDXTDKSNASDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C
ACDLabs 12.01Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br
Name:7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
ChEMBL: CHEMBL1818124
ZINC: ZINC000072142444
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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