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BioLiP

PDB CCD ID: A56
Number of entries in BioLiP: 4
Chemical formula: C13 H10 Br N5
InChI: InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
InChIKey: RXSSKAZHCZWJPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br
CACTVS 3.341Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
ACDLabs 10.04Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
Name:6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
DrugBank: DB07319
ZINC: ZINC000036966120
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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