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BioLiP

PDB CCD ID: IL9
Number of entries in BioLiP: 4
Chemical formula: C21 H25 N9 O3
InChI: InChI=1S/C21H25N9O3/c1-21(2,33)10-25-20(32)17-15(9-26-30(17)3)29-19(31)16-18(27-13-6-22-11-23-7-13)24-8-14(28-16)12-4-5-12/h6-9,11-12,33H,4-5,10H2,1-3H3,(H,24,27)(H,25,32)(H,29,31)
InChIKey: FCCVUUNSJVFWLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1C(=O)NCC(C)(C)O
ACDLabs 12.01O=C(Nc1cnn(C)c1C(=O)NCC(C)(C)O)c1nc(cnc1Nc1cncnc1)C1CC1
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4)O
Name:6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
ChEMBL: CHEMBL3685542
ZINC: ZINC000169701745
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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