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S14 : Summary

Code

S14

One-letter code

X

Molecule name

6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide
OpenEye OEToolkits 1.5.0 (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[5,1-f]pyridin-6-yl)phenyl]butanamide

Formula

C22 H25 F N6 O2

Formal charge

0

Molecular weight

424.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc2ncnn2c1)cc3)C4
SMILES CACTVS 3.341 CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)c2ccc(cc2)c3ccc4ncnn4c3
SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)C(c1ccc(cc1)c2ccc3ncnn3c2)C(C(=O)N4CCC(C4)F)N
Canonical SMILES CACTVS 3.341 CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc4ncnn4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)[C@@H](c1ccc(cc1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CC[C@@H](C4)F)N

IUPAC InChI

InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

IUPAC InChI key

ZNHVIJAGMFQGMS-IHPCNDPISA-N
S14

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned