Chemical Components in the PDB

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M7T : Summary

Code

M7T

One-letter code

X

Molecule name

~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Formula

C22 H28 N4 O2 S

Formal charge

0

Molecular weight

412.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4
Canonical SMILES CACTVS 3.385 O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4

IUPAC InChI

InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)

IUPAC InChI key

UTOUOHONUGPBCF-UHFFFAOYSA-N
M7T

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-04

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned