Chemical Components in the PDB

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QQN : Summary

Code

QQN

One-letter code

X

Molecule name

[2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone

Formula

C22 H24 Cl N3 O4

Formal charge

0

Molecular weight

429.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[CH](O)[CH](C)C4
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl
Canonical SMILES CACTVS 3.385 COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[C@@H](O)[C@H](C)C4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl

IUPAC InChI

InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-17(13)27)21(28)15-9-18(29-2)20-19(10-15)30-22(25-20)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,17,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,17-/m1/s1

IUPAC InChI key

KWIHKRFBOTYCIM-CXAGYDPISA-N
QQN

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

2020-07-24

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned