BioLiP

PDB

BioLiP

PDB CCD ID:

E0K

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O3

InChI:

InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1

InChIKey:

CMSYOXFBNZPEJB-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4
CACTVS 3.385	Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4

Name:

(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one

ChEMBL:

CHEMBL4175060

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).