BioLiP

PDB

BioLiP

PDB CCD ID:

A1BH7

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O4

InChI:

InChI=1S/C16H18N2O4/c1-11-9-14(18-22-11)16(20)17-13-7-3-5-12(10-13)6-4-8-15(19)21-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,17,20)

InChIKey:

QXRDFNLRULOJRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1cc(no1)C(=O)Nc1cc(CCCC(=O)OC)ccc1
OpenEye OEToolkits 3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)CCCC(=O)OC
CACTVS 3.385	COC(=O)CCCc1cccc(NC(=O)c2cc(C)on2)c1

Name:

methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate

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).