Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HMM : Summary

Code

HMM

One-letter code

X

Molecule name

5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
OpenEye OEToolkits 1.5.0 (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

Formula

C8 H11 N3 O3

Formal charge

0

Molecular weight

197.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(=O)N2N1C(C=CC2)CO)C
SMILES CACTVS 3.341 CN1C(=O)N2CC=C[CH](CO)N2C1=O
SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)N2CC=CC(N2C1=O)CO
Canonical SMILES CACTVS 3.341 CN1C(=O)N2CC=C[C@@H](CO)N2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)N2CC=C[C@H](N2C1=O)CO

IUPAC InChI

InChI=1S/C8H11N3O3/c1-9-7(13)10-4-2-3-6(5-12)11(10)8(9)14/h2-3,6,12H,4-5H2,1H3/t6-/m0/s1

IUPAC InChI key

YXLVIORYJGPOCZ-LURJTMIESA-N
HMM

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned