Chemical Components in the PDB

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KP6 : Summary

Code

KP6

One-letter code

X

Molecule name

2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
OpenEye OEToolkits 1.9.2 2-(1,3,5-trimethylpyrazol-4-yl)ethanol

Formula

C8 H14 N2 O

Formal charge

0

Molecular weight

154.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCc1c(nn(c1C)C)C
SMILES CACTVS 3.385 Cn1nc(C)c(CCO)c1C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(n(n1)C)C)CCO
Canonical SMILES CACTVS 3.385 Cn1nc(C)c(CCO)c1C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(n(n1)C)C)CCO

IUPAC InChI

InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3

IUPAC InChI key

QESMYIFDOLAREQ-UHFFFAOYSA-N
KP6

wwPDB Information

Atom count

25 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-09

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned