SEQ2FUN

BioLiP

PDB CCD ID: CT8
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Br N6
InChI: InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKey: YWBFPKPWMSWWEA-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
CACTVS 3.341Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
ACDLabs 10.04Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
Name:(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE;
TRIAZOLOPYRIMIDINE
DrugBank: DB04669
ZINC: ZINC000012504458
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).