Chemical Components in the PDB

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B6B : Summary

Code

B6B

One-letter code

X

Molecule name

[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone

Formula

C17 H15 N5 O2

Formal charge

0

Molecular weight

321.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N
Canonical SMILES CACTVS 3.385 COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N

IUPAC InChI

InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)

IUPAC InChI key

WJYWQSXTQZIHBX-UHFFFAOYSA-N
B6B

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-19

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned