Chemical Components in the PDB

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NQN : Summary

Code

NQN

One-letter code

X

Molecule name

2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

Formula

C18 H18 Cl N5 O2

Formal charge

0

Molecular weight

371.821 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
SMILES OpenEye OEToolkits 2.0.7 CC(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O

IUPAC InChI

InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1

IUPAC InChI key

YEBUIPXITBJLFQ-LLVKDONJSA-N
NQN

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-11

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned