SEQ2FUN

BioLiP

PDB CCD ID: D41
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6 O
InChI: InChI=1S/C16H18N6O/c1-16(2,3)15-20-11(10-5-4-6-19-10)8-7-9(13(18)23)12(17)21-14(8)22-15/h4-7,19H,1-3H3,(H2,18,23)(H2,17,20,21,22)
InChIKey: QZUNGZQACLCXSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C(N)=O
ACDLabs 12.01O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)c3cccn3
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(=O)N)c3ccc[nH]3
Name:7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL3634880
ZINC: ZINC000263620962
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).