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BioLiP

PDB CCD ID: OAM
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N8
InChI: InChI=1S/C13H18N8/c1-10-17-18-13(11-8-16-19(2)12(11)14)21(10)6-3-5-20-7-4-15-9-20/h4,7-9H,3,5-6,14H2,1-2H3
InChIKey: UZDLBPIOOFFHSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3cc(c1nnc(n1CCCn2ccnc2)C)c(N)n3C
CACTVS 3.370Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3
OpenEye OEToolkits 1.7.0Cc1nnc(n1CCCn2ccnc2)c3cnn(c3N)C
Name:4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine
ZINC: ZINC000001384160
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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