Chemical Components in the PDB

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C71 : Summary

Code

C71

One-letter code

X

Molecule name

N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-N-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-3-(1-methylcyclopentyl)-2-[(C-methyl-N-(phenylsulfonyl)carbonimidoyl)amino]propanamide

Formula

C23 H36 N4 O5 S2

Formal charge

0

Molecular weight

512.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN
SMILES CACTVS 3.341 CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
Canonical SMILES CACTVS 3.341 CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN

IUPAC InChI

InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1

IUPAC InChI key

HHATUZWPRPHWDY-FQEVSTJZSA-N
C71

wwPDB Information

Atom count

70 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned