SEQ2FUN

BioLiP

PDB CCD ID: PRC
Number of entries in BioLiP: 2
Chemical formula: C22 H18 N6 O
InChI: InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
InChIKey: YWQVBESSYLICRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4
ACDLabs 10.04O=C(c1cccnc1)Nc2cc(c(cc2)C)Nc3nc(ccn3)c4cccnc4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4
Name:N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE
DrugBank: DB03878
ZINC: ZINC000008656718
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).