Chemical Components in the PDB

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H57 : Summary

Code

H57

One-letter code

X

Molecule name

(3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene

Synonyms

(2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene
OpenEye OEToolkits 1.7.6 cyclopenta-2,4-dien-1-yl-[3-[[2-[5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]ethylamino]methyl]cyclopenta-2,4-dien-1-yl]iron

Formula

C18 H26 Fe N2 O2

Formal charge

0

Molecular weight

358.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C3O)C
SMILES CACTVS 3.385 C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O

IUPAC InChI

InChI=1S/C13H21N2O2.C5H5.Fe/c1-9-12(16)13(17)11(15-9)6-7-14-8-10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,9,11-17H,6-8H2,1H3;1-5H;/t9-,11-,12+,13-;;/m0../s1

IUPAC InChI key

ZWSGRBUXVKPKCO-IMFJELSCSA-N
H57

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-08

Last modified at

2014-06-26

Status

Released

Obsoleted

Not Assigned