SEQ2FUN

BioLiP

PDB CCD ID: 6JX
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N6 O3
InChI: InChI=1S/C14H14N6O3/c1-3-4-23-14(22)20-13-16-8-6-10-9(17-12(15-2)18-10)5-7(8)11(21)19-13/h3,5-6H,1,4H2,2H3,(H2,15,17,18)(H2,16,19,20,21,22)
InChIKey: SKMZNGUSNLOOPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1[nH]c2cc3N=C(NC(=O)OCC=C)NC(=O)c3cc2n1
OpenEye OEToolkits 2.0.4CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)NC(=O)OCC=C
ACDLabs 12.01c3(nc1c(cc2c(c1)N=C(NC2=O)NC(=O)OC[C@H]=C)n3)NC
Name:allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
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).