Chemical Components in the PDB

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3KZ : Summary

Code

3KZ

One-letter code

X

Molecule name

(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
OpenEye OEToolkits 1.7.6 (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

Formula

C24 H27 F N4 O2

Formal charge

0

Molecular weight

422.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1c4cc3OCC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C
SMILES CACTVS 3.385 C[CH]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4COc3cc2c5ccccc5F
SMILES OpenEye OEToolkits 1.7.6 CC1CN(CCC1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)[C@H](N35)C)C

IUPAC InChI

InChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16+/m1/s1

IUPAC InChI key

BLWOBXIQFDYTRF-OAGGEKHMSA-N
3KZ

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-10

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned