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AQT : Summary

Code

AQT

One-letter code

X

Molecule name

~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine

Formula

C25 H26 Cl N3 O

Formal charge

0

Molecular weight

419.946 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
SMILES OpenEye OEToolkits 2.0.6 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC
Canonical SMILES CACTVS 3.385 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC

IUPAC InChI

InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)

IUPAC InChI key

AJVQLZOVUZQUSB-UHFFFAOYSA-N
AQT

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-22

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned