Chemical Components in the PDB

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77O : Summary

Code

77O

One-letter code

X

Molecule name

6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
OpenEye OEToolkits 2.0.6 6-chloranyl-~{N}-(furan-2-ylmethyl)pyrazin-2-amine

Formula

C9 H8 Cl N3 O

Formal charge

0

Molecular weight

209.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ncc(Cl)nc1NCc2ccco2
SMILES CACTVS 3.385 Clc1cncc(NCc2occc2)n1
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)CNc2cncc(n2)Cl
Canonical SMILES CACTVS 3.385 Clc1cncc(NCc2occc2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)CNc2cncc(n2)Cl

IUPAC InChI

InChI=1S/C9H8ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h1-3,5-6H,4H2,(H,12,13)

IUPAC InChI key

PEEZSSNXCUTRPK-UHFFFAOYSA-N
77O

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-08

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned