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BioLiP

PDB CCD ID: 2WG
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N5 O3
InChI: InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22)
InChIKey: FGIRBKPXCMZGGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N
ACDLabs 12.01O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)C3CC3
Name:2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide
ChEMBL: CHEMBL3410110
ZINC: ZINC000230838485
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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