Chemical Components in the PDB

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524 : Summary

Code

524

One-letter code

X

Molecule name

(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE

Synonyms

5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-5-ylcyclohexyl)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-5-yl)cyclohexyl]butanamide

Formula

C22 H31 F N6 O2

Formal charge

0

Molecular weight

430.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc2ncnn12)CC3)C4
SMILES CACTVS 3.341 CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)c3cccc4ncnn34
SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)C(C1CCC(CC1)c2cccc3n2ncn3)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)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3)[C@@H](C(=O)N4CC[C@@H](C4)F)N

IUPAC InChI

InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

IUPAC InChI key

ZPWDKZWKUOYOHA-UKSSEWCLSA-N
524

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned