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BioLiP

PDB CCD ID: 93C
Number of entries in BioLiP: 4
Chemical formula: C20 H17 N5 O2
InChI: InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
InChIKey: MYYXEGDPWAHVAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4
CACTVS 3.385O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)c4ccccn4)cc2
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2ncc(cn2)C(=O)Nc3ccc(cc3)N4CCCC4=O
Name:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
ChEMBL: CHEMBL4238290
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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