Chemical Components in the PDB

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N2U : Summary

Code

N2U

One-letter code

X

Molecule name

O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-2,5-dihydro-1~{H}-pyridine-2,3,6-tricarboxylate

Formula

C24 H30 N2 O6

Formal charge

0

Molecular weight

442.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)C1=CC[C](N[CH]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C1=CCC(NC1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC
Canonical SMILES CACTVS 3.385 CCOC(=O)C1=CC[C@](N[C@@H]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C1=CC[C@@](N[C@@H]1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC

IUPAC InChI

InChI=1S/C24H30N2O6/c1-7-31-20(27)16-12-13-24(22(29)30-6,25-19(16)21(28)32-23(2,3)4)18-14-15-10-8-9-11-17(15)26(18)5/h8-12,14,19,25H,7,13H2,1-6H3/t19-,24+/m0/s1

IUPAC InChI key

KITXNGADRUMEPM-YADARESESA-N
N2U

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-11

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned