Chemical Components in the PDB

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WXT : Summary

Code

WXT

One-letter code

X

Molecule name

1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
OpenEye OEToolkits 2.0.7 1-methyl-~{N}-[(2~{S})-3-methyl-2-(9~{H}-purin-6-ylamino)butyl]cyclobutane-1-carboxamide

Formula

C16 H24 N6 O

Formal charge

0

Molecular weight

316.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2

IUPAC InChI

InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1

IUPAC InChI key

RZITUVZKCFWKQP-LLVKDONJSA-N
WXT

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-21

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned