BioLiP

PDB

BioLiP

PDB CCD ID:

NWD

Number of entries in BioLiP:

Chemical formula:

C7 H8 N4 O6

InChI:

InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1

InChIKey:

IEBVITXSHAFLJR-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370	N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.2	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370	N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O

Name:

3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine;
nitrowillardiine

ChEMBL:

CHEMBL121191

ZINC:

ZINC000001702710

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).