BioLiP

PDB

BioLiP

PDB CCD ID:

BWD

Number of entries in BioLiP:

Chemical formula:

C7 H8 Br N3 O4

InChI:

InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

InChIKey:

AEKIJKSVXKWGRJ-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O
CACTVS 3.341	N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.5.0	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br
ACDLabs 10.04	O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O

Name:

2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
BROMO-WILLARDIINE

ChEMBL:

CHEMBL333964

DrugBank:

DB04000

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).