Chemical Components in the PDB

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OV3 : Summary

Code

OV3

One-letter code

X

Molecule name

(1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid

Formula

C11 H16 F3 N O7

Formal charge

0

Molecular weight

331.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1C[CH](O)[CH]([CH](OCCNC(=O)C(F)(F)F)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 3.1.0.0 C1C(C(C(C(C1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@H](O)[C@@H]([C@@H](OCCNC(=O)C(F)(F)F)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O

IUPAC InChI

InChI=1S/C11H16F3NO7/c12-11(13,14)10(21)15-1-2-22-8-6(9(19)20)4(16)3-5(17)7(8)18/h4-8,16-18H,1-3H2,(H,15,21)(H,19,20)/t4-,5-,6-,7+,8+/m0/s1

IUPAC InChI key

LCSQNEOJAYNASK-QYYLWSOASA-N
OV3

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-21

Last modified at

2022-12-23

Status

Released

Obsoleted

Not Assigned