SEQ2FUN

BioLiP

PDB CCD ID: BPQ
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N5 O3
InChI: InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKey: RXVQMCMIOHBKNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N
ACDLabs 10.04O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N
CACTVS 3.341CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
Name:tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
DrugBank: DB07481
ZINC: ZINC000039046718
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).