Chemical Components in the PDB

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2BB : Summary

Code

2BB

One-letter code

X

Molecule name

(2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide

Systematic names

ProgramVersionName
ACDLabs 11.02 (2S,3R)-N~4~-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
OpenEye OEToolkits 1.6.1 (2R,3S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

Formula

C16 H31 N3 O5

Formal charge

0

Molecular weight

345.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NO)C(O)C(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CC(C)C
SMILES CACTVS 3.352 CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C
Canonical SMILES CACTVS 3.352 CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C

IUPAC InChI

InChI=1S/C16H31N3O5/c1-9(2)8-10(11(20)14(22)18-24)13(21)17-12(16(3,4)5)15(23)19(6)7/h9-12,20,24H,8H2,1-7H3,(H,17,21)(H,18,22)/t10-,11+,12-/m1/s1

IUPAC InChI key

USHCFFHZEHRVBD-GRYCIOLGSA-N
2BB

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned