BioLiP

PDB

BioLiP

PDB CCD ID:

3DT

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O5

InChI:

InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1

InChIKey:

JCVDICFLPGDHAT-DJLDLDEBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)CO)O
CACTVS 3.352	CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO)O2
CACTVS 3.352	CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO)O2

Name:

3-methylthymidine

ChEMBL:

CHEMBL1230115

ZINC:

ZINC000004428195

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).