SEQ2FUN

BioLiP

PDB CCD ID: 3WN
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N5 O
InChI: InChI=1S/C13H11N5O/c14-8-2-1-3-9(6-8)18-13-11-10(19)4-5-15-12(11)16-7-17-13/h1-7H,14H2,(H2,15,16,17,18,19)
InChIKey: ZHTCGJQGXHCVHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(Nc2ncnc3NC=CC(=O)c23)c1
ACDLabs 12.01O=C3c1c(ncnc1Nc2cccc(N)c2)NC=C3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Nc2c3c(ncn2)NC=CC3=O)N
Name:4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one
ChEMBL: CHEMBL3353018
ZINC: ZINC000263621342
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).