Chemical Components in the PDB

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L3U : Summary

Code

L3U

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Formula

C16 H26 N4 O9 S

Formal charge

0

Molecular weight

450.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)N(C)C2=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=O)N(C2=O)C)O)O)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)N(C)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)N(C2=O)C)O)O)N

IUPAC InChI

InChI=1S/C16H26N4O9S/c1-8(2)6-9(17)14(24)18-30(26,27)28-7-10-12(22)13(23)15(29-10)20-5-4-11(21)19(3)16(20)25/h4-5,8-10,12-13,15,22-23H,6-7,17H2,1-3H3,(H,18,24)/t9-,10+,12+,13+,15+/m0/s1

IUPAC InChI key

IHQCOGYAMSEDBL-KHBBOIOASA-N
L3U

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-17

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned