Chemical Components in the PDB

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CRL : Summary

Code

CRL

One-letter code

X

Molecule name

N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1R)-2-[(4-cyano-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]-2-oxo-1-[(trimethylsilyl)methyl]ethyl}morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[(2R)-1-[(4-cyano-1,1-dioxo-thian-4-yl)amino]-1-oxo-3-trimethylsilyl-propan-2-yl]morpholine-4-carboxamide

Formula

C17 H30 N4 O5 S Si

Formal charge

0

Molecular weight

430.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N1CCOCC1)C[Si](C)(C)C)CC2
SMILES CACTVS 3.341 C[Si](C)(C)C[CH](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
SMILES OpenEye OEToolkits 1.5.0 C[Si](C)(C)CC(C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2
Canonical SMILES CACTVS 3.341 C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[Si](C)(C)C[C@@H](C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2

IUPAC InChI

InChI=1S/C17H30N4O5SSi/c1-28(2,3)12-14(19-16(23)21-6-8-26-9-7-21)15(22)20-17(13-18)4-10-27(24,25)11-5-17/h14H,4-12H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1

IUPAC InChI key

VASVHRZIUGJLOH-AWEZNQCLSA-N
CRL

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned