Chemical Components in the PDB

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D9W : Summary

Code

D9W

One-letter code

X

Molecule name

~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

Formula

C17 H17 Br N4 O2

Formal charge

0

Molecular weight

389.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
SMILES OpenEye OEToolkits 2.0.6 CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
Canonical SMILES CACTVS 3.385 C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

IUPAC InChI

InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1

IUPAC InChI key

HALWMQVNBCAXRZ-KRWDZBQOSA-N
D9W

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-11

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned