Chemical Components in the PDB

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K80 : Summary

Code

K80

One-letter code

X

Molecule name

(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol

Formula

C12 H17 N O2

Formal charge

0

Molecular weight

207.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(c1ccc(cc1)C)NC(C)C2O
SMILES CACTVS 3.370 C[CH]1N[CH]([CH](O)[CH]1O)c2ccc(C)cc2
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C2C(C(C(N2)C)O)O
Canonical SMILES CACTVS 3.370 C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2ccc(C)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O

IUPAC InChI

InChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1

IUPAC InChI key

VSLJKQDKGOXAQN-IXLVHKGHSA-N
K80

wwPDB Information

Atom count

32 (15 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

2013-09-13

Status

Released

Obsoleted

Not Assigned