Chemical Components in the PDB

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FV8 : Summary

Code

FV8

One-letter code

X

Molecule name

(4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide

Formula

C16 H18 N4 O5

Formal charge

0

Molecular weight

346.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1OC(=N[CH]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O
SMILES OpenEye OEToolkits 2.0.6 CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O
Canonical SMILES CACTVS 3.385 C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O

IUPAC InChI

InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1

IUPAC InChI key

FCWIGDCVHNNXFS-RNCFNFMXSA-N
FV8

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-31

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned