BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGR

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N3 O5

InChI:

InChI=1S/C16H18ClN3O5/c1-16(2,8-21)19-14(23)9-4-10(17)6-11(5-9)18-15(24)12-7-13(22)20(3)25-12/h4-7,21H,8H2,1-3H3,(H,18,24)(H,19,23)

InChIKey:

CSQNGCOGZOXVAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)C2=CC(=O)N(O2)C
CACTVS 3.385	CN1OC(=CC1=O)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO
ACDLabs 14.52	O=C(Nc1cc(cc(Cl)c1)C(=O)NC(C)(C)CO)C1=CC(=O)N(C)O1

Name:

N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide

ChEMBL:

CHEMBL5607540

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).