Chemical Components in the PDB

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I5U : Summary

Code

I5U

One-letter code

X

Molecule name

N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N'-[3-[[(2R)-1-azanyl-3-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]propan-2-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

Formula

C27 H29 N5 O2 S2

Formal charge

0

Molecular weight

519.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@H])c2sccc2)c3)=C(\N)c4sccc4
SMILES CACTVS 3.385 NC[CH](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=N)c2cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N
Canonical SMILES CACTVS 3.385 NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc(c3)/N=C(\c4cccs4)/N

IUPAC InChI

InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m1/s1

IUPAC InChI key

KEUPBLDQGUHFOB-HSZRJFAPSA-N
I5U

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-17

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned