BioLiP

PDB

BioLiP

PDB CCD ID:

8DT

Number of entries in BioLiP:

Chemical formula:

C14 H20 N3 O9 P

InChI:

InChI=1S/C14H20N3O9P/c1-8(18)15-4-2-3-9-6-17(14(21)16-13(9)20)12-5-10(19)11(26-12)7-25-27(22,23)24/h2-3,6,10-12,19H,4-5,7H2,1H3,(H,15,18)(H,16,20,21)(H2,22,23,24)/b3-2+/t10-,11+,12+/m0/s1

InChIKey:

JBKMBEZUJCTZND-FBUKTIRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(=O)NCC=CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.5	CC(=O)NC/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385	CC(=O)NC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.385	CC(=O)NCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O

Name:

5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine

ZINC:

ZINC000584905393

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).