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BioLiP

PDB CCD ID: 28S
Number of entries in BioLiP: 2
Chemical formula: C11 H10 Br N3
InChI: InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc2cc1c(ncnc1NC\C=C)cc2
OpenEye OEToolkits 1.7.6C=CCNc1c2cc(ccc2ncn1)Br
CACTVS 3.370Brc1ccc2ncnc(NCC=C)c2c1
Name:6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine;
SMER28
ChEMBL: CHEMBL494325
ZINC: ZINC000001766166
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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