Chemical Components in the PDB

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277 : Summary

Code

277

One-letter code

X

Molecule name

N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(trans-4-{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)-N-methylacetamide
OpenEye OEToolkits 1.5.0 N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-butan-2-yl]cyclohexyl]-N-methyl-ethanamide

Formula

C17 H30 F N3 O2

Formal charge

0

Molecular weight

327.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC2CCN(C(=O)C(N)C(C)C1CCC(N(C(=O)C)C)CC1)C2
SMILES CACTVS 3.341 C[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)N(C)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C1CCC(CC1)N(C)C(=O)C)C(C(=O)N2CCC(C2)F)N
Canonical SMILES CACTVS 3.341 C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C1CCC(CC1)N(C)C(=O)C)[C@@H](C(=O)N2CC[C@@H](C2)F)N

IUPAC InChI

InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1

IUPAC InChI key

BZFQBRSDORUYAB-YDMUCJKGSA-N
277

wwPDB Information

Atom count

53 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned