BioLiP

PDB

BioLiP

PDB CCD ID:

D5Y

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N3 O4

InChI:

InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1

InChIKey:

SWCNOWRHWSFLMA-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N
CACTVS 3.385	COC(=O)[C@@H](N)CN1C=C(Br)C(=O)NC1=O
CACTVS 3.385	COC(=O)[CH](N)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 2.0.6	COC(=O)[C@H](CN1C=C(C(=O)NC1=O)Br)N
ACDLabs 12.01	O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O

Name:

methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate

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).