Chemical Components in the PDB

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SW3 : Summary

Code

SW3

One-letter code

X

Molecule name

1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
OpenEye OEToolkits 1.7.2 (1,5-dimethylpyrazol-3-yl)methanamine

Formula

C6 H11 N3

Formal charge

0

Molecular weight

125.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cc(n1C)C)CN
SMILES CACTVS 3.370 Cn1nc(CN)cc1C
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nn1C)CN
Canonical SMILES CACTVS 3.370 Cn1nc(CN)cc1C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nn1C)CN

IUPAC InChI

InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3

IUPAC InChI key

JGYXJOBBROGMLL-UHFFFAOYSA-N
SW3

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-08

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned