BioLiP

PDB

BioLiP

PDB CCD ID:

NYM

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O7 P

InChI:

InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey:

BQZMHQZNZNBJNF-XLPZGREQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N
ACDLabs 10.04	O=C1NC(=O)N(C=C1C)C2OC(C(N)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N
CACTVS 3.341	CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O

Name:

3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE;
PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER

ChEMBL:

CHEMBL1160597

DrugBank:

DB03233

ZINC:

ZINC000006069512

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).