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BioLiP

PDB CCD ID: RP9
Number of entries in BioLiP: 6
Chemical formula: C16 H13 Br N4 O2
InChI: InChI=1S/C16H13BrN4O2/c17-11-5-6-14(18-9-11)20-15(22)7-8-21-10-19-13-4-2-1-3-12(13)16(21)23/h1-6,9-10H,7-8H2,(H,18,20,22)
InChIKey: FGODKUDXJWXULG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)C(=O)N(C=N2)CCC(=O)Nc3ccc(cn3)Br
CACTVS 3.385Brc1ccc(NC(=O)CCN2C=Nc3ccccc3C2=O)nc1
Name:~{N}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide
ChEMBL: CHEMBL4558806
ZINC: ZINC000009304019
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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