BioLiP

PDB

BioLiP

PDB CCD ID:

JDT

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O8 P

InChI:

InChI=1S/C11H17N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

InChIKey:

PKJQLAZOOFOCPH-DJLDLDEBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.370	CCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O
CACTVS 3.370	CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0	CCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O

Name:

2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)

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).