BioLiP

PDB

BioLiP

PDB CCD ID:

ZUE

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N3 O5

InChI:

InChI=1S/C21H20ClN3O5/c1-30-16-8-3-2-5-13(16)11-23-18(26)12-25-17(9-10-19(27)28)24-20-14(21(25)29)6-4-7-15(20)22/h2-8H,9-12H2,1H3,(H,23,26)(H,27,28)

InChIKey:

YLHSFRZHEMHKAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccccc1CNC(=O)CN1C(=Nc2c(cccc2Cl)C1=O)CCC(=O)O
OpenEye OEToolkits 2.0.7	COc1ccccc1CNC(=O)CN2C(=Nc3c(cccc3Cl)C2=O)CCC(=O)O
CACTVS 3.385	COc1ccccc1CNC(=O)CN2C(=O)c3cccc(Cl)c3N=C2CCC(O)=O

Name:

3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid

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).