Chemical Components in the PDB

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HKO : Summary

Code

HKO

One-letter code

X

Molecule name

N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3~{S},4~{S},5~{S},6~{R})-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide

Formula

C24 H40 N6 O9 S

Formal charge

0

Molecular weight

588.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)N[S](=O)(=O)c5cccnc5
SMILES OpenEye OEToolkits 2.0.7 CNC1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O4)CN)N)N)NS(=O)(=O)c5cccnc5)O
Canonical SMILES CACTVS 3.385 CN[C@H]1[C@H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@@H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@H]1[C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H](C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC[C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O

IUPAC InChI

InChI=1S/C24H40N6O9S/c1-28-21-18(32)23(37-16-8-24(16,21)33)39-20-15(30-40(34,35)12-3-2-6-29-10-12)7-14(27)19(17(20)31)38-22-13(26)5-4-11(9-25)36-22/h2-3,6,10-11,13-23,28,30-33H,4-5,7-9,25-27H2,1H3/t11-,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-/m0/s1

IUPAC InChI key

PLNNWXHFRHQFIG-QUYPYEIISA-N
HKO

wwPDB Information

Atom count

80 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-15

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned