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68F : Summary

Code

68F

One-letter code

X

Molecule name

(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
OpenEye OEToolkits 2.0.4 (2~{S},3~{R},4~{S},5~{S})-2-methyl-5-[4-[(2~{S},3~{S},4~{R},5~{S})-5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]butyl]pyrrolidine-3,4-diol

Formula

C14 H28 N2 O4

Formal charge

0

Molecular weight

288.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
SMILES CACTVS 3.385 C[CH]1N[CH](CCCC[CH]2N[CH](C)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.4 CC1C(C(C(N1)CCCCC2C(C(C(N2)C)O)O)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H]1[C@H]([C@H]([C@@H](N1)CCCC[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O)O)O

IUPAC InChI

InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1

IUPAC InChI key

FSZVPMVCORPBFY-OPEDVLRTSA-N
68F

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-17

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned