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BioLiP

PDB CCD ID: 2UQ
Number of entries in BioLiP: 3
Chemical formula: C13 H12 N4 O
InChI: InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
InChIKey: LOHVEJATQLMRBB-MKMNVTDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2
CACTVS 3.385N=Cc1ncc(cn1)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N
ACDLabs 12.01O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
Name:N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
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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