Chemical Components in the PDB

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WI2 : Summary

Code

WI2

One-letter code

X

Molecule name

1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
OpenEye OEToolkits 1.6.1 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid

Formula

C17 H20 N4 O3

Formal charge

0

Molecular weight

328.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3
SMILES CACTVS 3.352 COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
Canonical SMILES CACTVS 3.352 COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N

IUPAC InChI

InChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)14-10-19-15(18)16(20-14)21-7-5-11(6-8-21)17(22)23/h2-4,9-11H,5-8H2,1H3,(H2,18,19)(H,22,23)

IUPAC InChI key

DXJSLXVHZRWEMR-UHFFFAOYSA-N
WI2

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned