Chemical Components in the PDB

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UM7 : Summary

Code

UM7

One-letter code

X

Molecule name

methyl (3S)-hexahydropyridazine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (3S)-hexahydropyridazine-3-carboxylate
OpenEye OEToolkits 2.0.7 methyl (3~{S})-1,2-diazinane-3-carboxylate

Formula

C6 H12 N2 O2

Formal charge

0

Molecular weight

144.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1NNC(CC1)C(=O)OC
SMILES CACTVS 3.385 COC(=O)[CH]1CCCNN1
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C1CCCNN1
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1CCCNN1
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)[C@@H]1CCCNN1

IUPAC InChI

InChI=1S/C6H12N2O2/c1-10-6(9)5-3-2-4-7-8-5/h5,7-8H,2-4H2,1H3/t5-/m0/s1

IUPAC InChI key

GAUFSAOOPHWSRO-YFKPBYRVSA-N

Is part of

ZXX
UM7

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-22

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned