Chemical Components in the PDB

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U6T : Summary

Code

U6T

One-letter code

X

Molecule name

4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

Formula

C19 H19 F3 N6 O3 S

Formal charge

0

Molecular weight

468.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+

IUPAC InChI key

QWZUCMUBFGMZFO-BJHJDKERSA-N
U6T

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-25

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned