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BioLiP

PDB CCD ID: IEH
Number of entries in BioLiP: 4
Chemical formula: C18 H19 N9 O2
InChI: InChI=1S/C18H19N9O2/c1-19-18(29)15-13(8-23-27(15)2)26-17(28)14-16(24-11-5-20-9-21-6-11)22-7-12(25-14)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,29)(H,22,24)(H,26,28)
InChIKey: WCFFGYGVMUTILN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4
ACDLabs 12.01O=C(Nc1cnn(C)c1C(=O)NC)c1nc(cnc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
ChEMBL: CHEMBL3685539
ZINC: ZINC000169701742
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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