BioLiP

PDB

BioLiP

PDB CCD ID:

BTD

Number of entries in BioLiP:

Chemical formula:

C13 H13 Br N2 O5 S

InChI:

InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1

InChIKey:

IGUZFFOBAZCVRK-VAOFZXAKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH](C[CH]1O)N2C=C(C(=O)NC2=O)c3sc(Br)cc3
ACDLabs 10.04	Brc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(CO)C(O)C2)cc3
OpenEye OEToolkits 1.5.0	c1cc(sc1C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)Br
OpenEye OEToolkits 1.5.0	c1cc(sc1C2=CN(C(=O)NC2=O)C3CC(C(O3)CO)O)Br
CACTVS 3.341	OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)c3sc(Br)cc3

Name:

5-BROMOTHIENYLDEOXYURIDINE

ChEMBL:

CHEMBL1231486

DrugBank:

DB03804

ZINC:

ZINC000003802687

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).