Chemical Components in the PDB

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6E5 : Summary

Code

6E5

One-letter code

X

Molecule name

N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[3-[[(2S,4S)-4-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]pyrrolidin-2-yl]methoxymethyl]phenyl]thiophene-2-carboximidamide

Formula

C29 H31 N5 O2 S2

Formal charge

0

Molecular weight

545.719 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
SMILES CACTVS 3.385 N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5
Canonical SMILES CACTVS 3.385 N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5

IUPAC InChI

InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1

IUPAC InChI key

GPVRORSBZUBDJB-DQEYMECFSA-N
6E5

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-18

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned