Chemical Components in the PDB

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7MT : Summary

Code

7MT

One-letter code

X

Molecule name

1,4-Bis((6-carboxypyridin-2-yl)methyl)-1,4,7-triazacyclononane

Systematic names

Not Assigned

Formula

C20 H23 N5 O4 Tb

Formal charge

5

Molecular weight

556.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
SMILES OpenEye OEToolkits 2.0.6 c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
Canonical SMILES CACTVS 3.385 O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9

IUPAC InChI

InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2

IUPAC InChI key

JWLMJALAUZUFRC-UHFFFAOYSA-L
7MT

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-21

Last modified at

2018-07-18

Status

Released

Obsoleted

Not Assigned