Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IRR : Summary

Code

IRR

One-letter code

X

Molecule name

N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
OpenEye OEToolkits 2.0.7 [(1~{R},2~{R})-2-propylcyclopropyl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

Formula

C21 H35 N3 O5

Formal charge

0

Molecular weight

409.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C=O
SMILES CACTVS 3.385 CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O
SMILES OpenEye OEToolkits 2.0.7 CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O
Canonical SMILES CACTVS 3.385 CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O

IUPAC InChI

InChI=1S/C21H35N3O5/c1-4-5-14-9-16(14)12-29-21(28)24-18(8-13(2)3)20(27)23-17(11-25)10-15-6-7-22-19(15)26/h11,13-18H,4-10,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)/t14-,15+,16+,17+,18+/m1/s1

IUPAC InChI key

JXXLXBAHHCCJDG-FPSMNIFISA-N
IRR

wwPDB Information

Atom count

64 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned