Chemical Components in the PDB

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W0J : Summary

Code

W0J

One-letter code

X

Molecule name

(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
OpenEye OEToolkits 2.0.7 (3~{R})-~{N}-methyl-1-pyridazin-3-yl-piperidin-3-amine

Formula

C10 H16 N4

Formal charge

0

Molecular weight

192.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCCC(C1)NC)c2nnccc2
SMILES CACTVS 3.385 CN[CH]1CCCN(C1)c2cccnn2
SMILES OpenEye OEToolkits 2.0.7 CNC1CCCN(C1)c2cccnn2
Canonical SMILES CACTVS 3.385 CN[C@@H]1CCCN(C1)c2cccnn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H]1CCCN(C1)c2cccnn2

IUPAC InChI

InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1

IUPAC InChI key

QLSDWIHANVSIEK-SECBINFHSA-N
W0J

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned