SEQ2FUN

BioLiP

PDB CCD ID: 5MX
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N7 O4
InChI: InChI=1S/C17H17N7O4/c18-16-23-13-12(15(26)24-16)21-8-11(22-13)14(25)19-6-7-20-17(27)28-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,25)(H,20,27)(H3,18,22,23,24,26)
InChIKey: FJTRYGAGSOPOQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3
ACDLabs 12.01O=C(OCc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2
Name:benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate
ChEMBL: CHEMBL3098919
ZINC: ZINC000098208522
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).