BioLiP

PDB

BioLiP

PDB CCD ID:

3RO

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl N2 O4

InChI:

InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)

InChIKey:

QORUWPNKQKIBAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370	OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2

Name:

5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990764

ZINC:

ZINC000095920707

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).