Chemical Components in the PDB

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H76 : Summary

Code

H76

One-letter code

X

Molecule name

(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
OpenEye OEToolkits 1.9.2 (2S,3S,4R,5S)-2-ethynyl-5-methyl-pyrrolidine-3,4-diol

Formula

C7 H11 N O2

Formal charge

0

Molecular weight

141.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#C)C1NC(C)C(O)C1O
SMILES CACTVS 3.385 C[CH]1N[CH](C#C)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 CC1C(C(C(N1)C#C)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O

IUPAC InChI

InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1

IUPAC InChI key

GZJFMFYHQIVXNV-YTLHQDLWSA-N
H76

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned