BioLiP

PDB

BioLiP

PDB CCD ID:

U5T

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O2

InChI:

InChI=1S/C16H15N3O2/c1-10-4-5-13(6-11(10)2)15-18-14(16(20)21-15)7-12-8-17-19(3)9-12/h4-9H,1-3H3/b14-7+

InChIKey:

BNKZAUBGRRNYQS-VGOFMYFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O2
CACTVS 3.385	Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c3
CACTVS 3.385	Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(C)c3

Name:

(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

ZINC:

ZINC000098053912

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).