BioLiP

PDB

BioLiP

PDB CCD ID:

QQE

Number of entries in BioLiP:

Chemical formula:

C24 H28 Cl N3 O5

InChI:

InChI=1S/C24H28ClN3O5/c1-14-12-28(19(7-8-29)13-32-14)23(30)17-10-20-22(21(11-17)31-3)33-24(27-20)26-15(2)16-5-4-6-18(25)9-16/h4-6,9-11,14-15,19,29H,7-8,12-13H2,1-3H3,(H,26,27)/t14-,15+,19-/m0/s1

InChIKey:

DMTPPQGUBJBLMN-KHYOSLBOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO
OpenEye OEToolkits 2.0.7	C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c4)Cl
CACTVS 3.385	COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO
OpenEye OEToolkits 2.0.7	CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cccc(c4)Cl

Name:

[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone

ChEMBL:

CHEMBL4786634

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).