Chemical Components in the PDB

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2XI : Summary

Code

2XI

One-letter code

X

Molecule name

(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide

Formula

C24 H33 N3 O3

Formal charge

0

Molecular weight

411.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)C(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)C(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C)O

IUPAC InChI

InChI=1S/C24H33N3O3/c1-16(28)22(30)27(19-12-10-18(11-13-19)23(2,3)4)20(17-9-8-14-25-15-17)21(29)26-24(5,6)7/h8-16,20,28H,1-7H3,(H,26,29)/t16-,20-/m1/s1

IUPAC InChI key

VNQJAMKKDIWKCG-OXQOHEQNSA-N
2XI

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-09

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned