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TKS : Summary

Code

TKS

One-letter code

X

Molecule name

2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [2-(3-chlorophenyl)-2-methyl-propyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-sulfanyl-propan-2-yl]amino]propan-2-yl]carbamate

Formula

C27 H40 Cl N3 O5 S

Formal charge

0

Molecular weight

554.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
SMILES CACTVS 3.385 CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(O)S)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1

IUPAC InChI key

MEDRHFREPGGTSN-OPQSODGTSA-N
TKS

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-24

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned