BioLiP

PDB

BioLiP

PDB CCD ID:

MTH

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O3 S

InChI:

InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

InChIKey:

WBPLMFVTQMIPLW-MFYTUXHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O
CACTVS 3.341	CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23
CACTVS 3.341	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23
ACDLabs 10.04	S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O

Name:

2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN

ChEMBL:

CHEMBL551561

DrugBank:

DB02933

ZINC:

ZINC000005141416

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).