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BioLiP

PDB CCD ID: CBT
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Cl2 N5
InChI: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
InChIKey: UOUXILZUBDIWQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
CACTVS 3.341Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
ACDLabs 10.04Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
Name:N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
ChEMBL: CHEMBL186174
DrugBank: DB04037
ZINC: ZINC000006535578
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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