BioLiP

PDB

BioLiP

PDB CCD ID:

HWD

Number of entries in BioLiP:

Chemical formula:

C7 H9 N3 O4

InChI:

InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

InChIKey:

FACUYWPMDKTVFU-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CN1C=CC(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CN1C=CC(=O)NC1=O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)CC(C(=O)O)N
CACTVS 3.341	N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O

Name:

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

ChEMBL:

CHEMBL122005

ZINC:

ZINC000000901774

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).