Chemical Components in the PDB

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GW1 : Summary

Code

GW1

One-letter code

X

Molecule name

(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

Formula

C10 H14 Cl N3 O

Formal charge

0

Molecular weight

227.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ncc(Cl)c1C(=O)N2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(cn1)Cl)C(=O)N2CCCCC2
Canonical SMILES CACTVS 3.385 Cn1ncc(Cl)c1C(=O)N2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(cn1)Cl)C(=O)N2CCCCC2

IUPAC InChI

InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3

IUPAC InChI key

KRGQOKCRZMRVRH-UHFFFAOYSA-N
GW1

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned