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BioLiP

PDB CCD ID: 74Q
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N9
InChI: InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6
Name:3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
ChEMBL: CHEMBL4061634
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)(download the PDF file).
  • 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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