Chemical Components in the PDB

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QTT : Summary

Code

QTT

One-letter code

X

Molecule name

2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid

Formula

C23 H32 N4 O2

Formal charge

0

Molecular weight

396.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)CC(=O)O
Canonical SMILES CACTVS 3.385 CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)CN(C)[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O

IUPAC InChI

InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1

IUPAC InChI key

SKWHQCFCFFYXHR-VXKWHMMOSA-N
QTT

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-07

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned