Chemical Components in the PDB

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N6H : Summary

Code

N6H

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone

Formula

C22 H24 Cl N3 O4

Formal charge

0

Molecular weight

429.897 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

UZHJACGATLINFM-UHFFFAOYSA-N
N6H

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned