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XCK : Summary

Code

XCK

One-letter code

X

Molecule name

N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
OpenEye OEToolkits 2.0.7 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C24 H36 N4 O4 S

Formal charge

0

Molecular weight

476.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)OCC(C)(C)Sc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2

IUPAC InChI

InChI=1S/C24H36N4O4S/c1-16(2)12-20(22(30)27-18(14-25)13-17-10-11-26-21(17)29)28-23(31)32-15-24(3,4)33-19-8-6-5-7-9-19/h5-9,14,16-18,20,25H,10-13,15H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/b25-14-/t17-,18-,20-/m0/s1

IUPAC InChI key

ZIDTZUSIKUZLIR-WNPRXXRGSA-N
XCK

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned