BioLiP

PDB

BioLiP

PDB CCD ID:

N6H

Number of entries in BioLiP:

Chemical formula:

C22 H24 Cl N3 O4

InChI:

InChI=1S/C22H24ClN3O4/c1-22(2)13-26(7-8-29-22)20(27)15-10-17-19(18(11-15)28-3)30-21(25-17)24-12-14-5-4-6-16(23)9-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,24,25)

InChIKey:

UZHJACGATLINFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4
OpenEye OEToolkits 2.0.7	CC1(CN(CCO1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl)C

Name:

[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone

ChEMBL:

CHEMBL4740641

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).