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MT5 : Summary

Code

MT5

One-letter code

X

Molecule name

N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3E,5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2H)-ylidene]octan-1-aminium
OpenEye OEToolkits 1.6.1 (E)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-imidazo[5,1-f]pyridin-3-ylidene]-octyl-azanium

Formula

C15 H30 N3 O4

Formal charge

1

Molecular weight

316.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C1N(C(/NC1)=[NH+]\CCCCCCCC)C(O)C(O)C2O
SMILES CACTVS 3.352 CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
SMILES OpenEye OEToolkits 1.6.1 CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O
Canonical SMILES CACTVS 3.352 CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
Canonical SMILES OpenEye OEToolkits 1.6.1 CCCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O

IUPAC InChI

InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1

IUPAC InChI key

DGGJYTDCPYQDLL-RKQHYHRCSA-O
MT5

wwPDB Information

Atom count

52 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned