BioLiP

PDB

BioLiP

PDB CCD ID:

QCE

Number of entries in BioLiP:

Chemical formula:

C13 H20 N3 O8 P

InChI:

InChI=1S/C13H20N3O8P/c1-7-4-15(13(20)16(12(7)19)5-10(18)14-2)11-3-8(17)9(24-11)6-23-25(21)22/h4,8-9,11,17,21-22H,3,5-6H2,1-2H3,(H,14,18)/t8-,9+,11+/m0/s1

InChIKey:

IFRBNITUSZIOEY-IQJOONFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)N(C1=O)CC(=O)NC)C2CC(C(O2)COP(O)O)O
CACTVS 3.385	CNC(=O)CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](COP(O)O)O2
CACTVS 3.385	CNC(=O)CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](COP(O)O)O2
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)N(C1=O)CC(=O)NC)[C@H]2C[C@@H]([C@H](O2)COP(O)O)O

Name:

N3-(N-(1-amino-4-methyl-1-oxopentan-2-yl)-2-amino-2-oxo-ethyl)-2'-deoxythymidine;
[(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

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).