SEQ2FUN

BioLiP

PDB CCD ID: IM5
Number of entries in BioLiP: 38
Chemical formula: C12 H17 N5 O3
InChI: InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1
InChIKey: GSPTUGDLYPMLCQ-SFYZADRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3CC(C(C3)O)CO
CACTVS 3.370NC1=Nc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c2C(=O)N1
CACTVS 3.370NC1=Nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2C(=O)N1
ACDLabs 12.01O=C2NC(=Nc1c(cnc12)CN3CC(C(O)C3)CO)N
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3C[C@@H]([C@H](C3)O)CO
Name:2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
DADMe-ImmG
ChEMBL: CHEMBL475750
ZINC: ZINC000004846228
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).