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BioLiP

PDB CCD ID: DJK
Number of entries in BioLiP: 6
Chemical formula: C17 H13 Br N4 O
InChI: InChI=1S/C17H13BrN4O/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/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
Name:N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
ChEMBL: CHEMBL285063
DrugBank: DB07662
ZINC: ZINC000001488208
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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