Chemical Components in the PDB

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OVN : Summary

Code

OVN

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Formula

C21 H39 N5 O8 S

Formal charge

0

Molecular weight

521.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CCCCO)nn2)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CCCCO)O)O)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CCCCO)O)O)N

IUPAC InChI

InChI=1S/C21H39N5O8S/c1-14(2)10-17(22)21(30)24-35(31,32)34-13-18-20(29)19(28)15(12-33-18)6-5-8-26-11-16(23-25-26)7-3-4-9-27/h11,14-15,17-20,27-29H,3-10,12-13,22H2,1-2H3,(H,24,30)/t15-,17+,18-,19+,20-/m1/s1

IUPAC InChI key

GYRXQACHPUUHBN-MTEHYEEQSA-N
OVN

wwPDB Information

Atom count

74 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-06

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned