BioLiP

PDB

BioLiP

PDB CCD ID:

8KV

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O3

InChI:

InChI=1S/C19H19N3O3/c1-13(21-19(23)22-15-6-4-3-5-7-15)14-8-9-16(17(10-14)24-2)18-11-20-12-25-18/h3-13H,1-2H3,(H2,21,22,23)/t13-/m0/s1

InChIKey:

UDNLNRJCNHAFEZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3ccccc3
ACDLabs 12.01	c3(NC(NC(C)c1cc(OC)c(cc1)c2cnco2)=O)ccccc3
CACTVS 3.385	COc1cc(ccc1c2ocnc2)[CH](C)NC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6	CC(c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3

Name:

N-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N'-phenylurea

ZINC:

ZINC000584905513

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).