Chemical Components in the PDB

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66V : Summary

Code

66V

One-letter code

X

Molecule name

1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
OpenEye OEToolkits 2.0.4 azanylidene-[8-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]amino]octylimino]azanium

Formula

C15 H31 N4 O5

Formal charge

1

Molecular weight

347.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
SMILES OpenEye OEToolkits 2.0.4 C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
Canonical SMILES OpenEye OEToolkits 2.0.4 C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO

IUPAC InChI

InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1

IUPAC InChI key

KPTZFIOZQLVZBJ-SAAWNECCSA-N
66V

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-09

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned