Chemical Components in the PDB

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K06 : Summary

Code

K06

One-letter code

X

Molecule name

6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one

Formula

C27 H29 N3 O3

Formal charge

0

Molecular weight

443.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN1C(=O)COc2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc12)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CCCN1c2cc(c(nc2OCC1=O)c3ccc(cc3)C4(CC(C4)(C)O)N)c5ccccc5
Canonical SMILES CACTVS 3.385 CCCN1C(=O)COc2nc(c3ccc(cc3)[C@@]4(N)C[C@@](C)(O)C4)c(cc12)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN1c2cc(c(nc2OCC1=O)c3ccc(cc3)C4(CC(C4)(C)O)N)c5ccccc5

IUPAC InChI

InChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3/t26-,27-

IUPAC InChI key

TVEPNGFDBLRHKR-MCZWQBSQSA-N
K06

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2023-08-11

Status

Released

Obsoleted

Not Assigned