Chemical Components in the PDB

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IRZ : Summary

Code

IRZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 2.0.7 [(1~{R},2~{R})-2-(3-chlorophenyl)cyclopropyl]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

C24 H32 Cl N3 O5

Formal charge

0

Molecular weight

477.981 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC[CH]1C[CH]1c2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)C=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C24H32ClN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1

IUPAC InChI key

MMZNSFGNZLNDCE-XYYCENQHSA-N
IRZ

wwPDB Information

Atom count

65 (33 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

2022-06-17

Status

Released

Obsoleted

Not Assigned