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BioLiP

PDB CCD ID: 5TF
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N7
InChI: InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1
InChIKey: PUIUZHJXBDSQEZ-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4
ACDLabs 12.01n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
OpenEye OEToolkits 1.9.2C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C
CACTVS 3.385CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
CACTVS 3.385CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1
Name:(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
ChEMBL: CHEMBL2431816
ZINC: ZINC000095920537
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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