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BioLiP

PDB CCD ID: YUN
Number of entries in BioLiP: 7
Chemical formula: C17 H15 Br N4 O
InChI: InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.385CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Name:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
ChEMBL: CHEMBL188762
ZINC: ZINC000001488953
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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