Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8X8 : Summary

Code

8X8

One-letter code

X

Molecule name

~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate

Formula

C20 H29 N3 O5

Formal charge

0

Molecular weight

391.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)NCc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(C(=O)NCc2ccccc2)O
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(=O)NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O

IUPAC InChI

InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-16,24H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16+/m0/s1

IUPAC InChI key

NGJBFZBVEKPTLR-HRCADAONSA-N
8X8

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-21

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned