BioLiP

PDB

BioLiP

PDB CCD ID:

UBR

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N2 O8 P

InChI:

InChI=1/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey:

SMILES:

Software	SMILES
ACDLabs 10.04	BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O

Name:

5-bromo-2'-deoxyuridine 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).