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BioLiP

PDB CCD ID: 63N
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N8 O2 S
InChI: InChI=1S/C19H20N8O2S/c1-12(2)26-11-22-15-9-21-18(7-16(15)26)24-17-5-6-20-19(25-17)13-8-23-27(10-13)30(28,29)14-3-4-14/h5-12,14H,3-4H2,1-2H3,(H,20,21,24,25)
InChIKey: KFXLXULLMZFVJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc4)S(C5CC5)(=O)=O
OpenEye OEToolkits 2.0.4CC(C)n1cnc2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5
CACTVS 3.385CC(C)n1cnc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12
Name:N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
ZINC: ZINC000209497785
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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