Chemical Components in the PDB

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R56 : Summary

Code

R56

One-letter code

X

Molecule name

5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 (3R,6R,8aS)-N-(3-carbamimidamidopropyl)-5-oxo-6-(phenylmethylsulfonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[2,3-f]pyridine-3-carboxamide

Formula

C19 H28 N6 O4 S2

Formal charge

0

Molecular weight

468.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
SMILES CACTVS 3.341 NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCCNC(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N

IUPAC InChI

InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1

IUPAC InChI key

SOIIHESTBYNJRH-PMPSAXMXSA-N
R56

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned