SEQ2FUN

BioLiP

PDB CCD ID: AGV
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N5 O3
InChI: InChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/t7-,8+,11-/m1/s1
InChIKey: RCLRGJMFVIDWTM-VHSKPIJISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](O)[CH]3CO)c[nH]c12
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@@H]([C@H]3CO)O)O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3CO)O)O
ACDLabs 12.01OCC3N(Cc2cnc1c2ncnc1N)CC(O)C3O
CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12
Name:(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
ChEMBL: CHEMBL493457
ZINC: ZINC000040430062
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).