Chemical Components in the PDB

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KR2 : Summary

Code

KR2

One-letter code

X

Molecule name

(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

Synonyms

(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-4-oxo-4-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.5.0 (3R)-3-amino-1-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Formula

C22 H24 F3 N3 O2

Formal charge

0

Molecular weight

419.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc(F)c(F)cc3F
SMILES CACTVS 3.341 N[CH](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N
Canonical SMILES CACTVS 3.341 N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)N2CCCCCN2C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N

IUPAC InChI

InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1

IUPAC InChI key

XXRHRPGYYNOBHO-QGZVFWFLSA-N
KR2

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned