Chemical Components in the PDB

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1FY : Summary

Code

1FY

One-letter code

X

Molecule name

(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 1.7.6 (2S)-3-cyclohexyl-2-(4-methylsulfonyl-2-oxidanylidene-piperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide

Formula

C17 H26 N4 O4 S2

Formal charge

0

Molecular weight

414.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3
SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3

IUPAC InChI

InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1

IUPAC InChI key

MCVZXAIMSDHSPP-AWEZNQCLSA-N
1FY

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-18

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned