SEQ2FUN

BioLiP

PDB CCD ID: TDI
Number of entries in BioLiP: 12
Chemical formula: C13 H19 N5 O S
InChI: InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 10.04S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O
Name:(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL;
(3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE
ChEMBL: CHEMBL405346
DrugBank: DB08606
ZINC: ZINC000011686540
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).