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BioLiP

PDB CCD ID: II5
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N8 O3
InChI: InChI=1S/C21H24N8O3/c1-22-21(31)19-17(11-25-29(19)7-8-32-2)28-20(30)18-16(26-14-9-23-12-24-10-14)6-5-15(27-18)13-3-4-13/h5-6,9-13,26H,3-4,7-8H2,1-2H3,(H,22,31)(H,28,30)
InChIKey: ZWUJHQATHVUVOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC
Name:6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3685439
ZINC: ZINC000140735966
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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