BioLiP

PDB

BioLiP

PDB CCD ID:

CWD

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl N3 O4

InChI:

InChI=1S/C7H8ClN3O4/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:

HEHLSRRDKJVHOM-BYPYZUCNSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL121388

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).