BioLiP

PDB

BioLiP

PDB CCD ID:

PHX

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O4

InChI:

InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)

InChIKey:

PXGNVFUWTUIRCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1OC(=N\C1=C\NCCCC(=O)O)c2ccccc2
CACTVS 3.385	OC(=O)CCCNC=C1N=C(OC1=O)c2ccccc2
CACTVS 3.385	OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2

Name:

4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID

DrugBank:

DB08396

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).