BioLiP

PDB

BioLiP

PDB CCD ID:

8EQ

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N O5

InChI:

InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)

InChIKey:

KPOKXAQERBEAHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
CACTVS 3.385	CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl

Name:

3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

ChEMBL:

CHEMBL4072922

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).