Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M3B : Summary

Code

M3B

One-letter code

X

Molecule name

(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine

Formula

C8 H22 N4 O

Formal charge

0

Molecular weight

190.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCN[CH](N)NCCCCN
SMILES OpenEye OEToolkits 2.0.7 COCCNC(N)NCCCCN
Canonical SMILES CACTVS 3.385 COCCN[C@@H](N)NCCCCN
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCN[C@@H](N)NCCCCN

IUPAC InChI

InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1

IUPAC InChI key

HBYRDDGQNQMGCZ-QMMMGPOBSA-N
M3B

wwPDB Information

Atom count

35 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-02

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned