BioLiP

PDB

BioLiP

PDB CCD ID:

FYK

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N O5

InChI:

InChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)

InChIKey:

AYXQPTCYJAJHBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12
OpenEye OEToolkits 2.0.6	c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O

Name:

3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

ChEMBL:

CHEMBL4061542

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).