Chemical Components in the PDB

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5ML : Summary

Code

5ML

One-letter code

X

Molecule name

3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide

Formula

C28 H28 N4 O

Formal charge

0

Molecular weight

436.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
SMILES OpenEye OEToolkits 2.0.4 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4

IUPAC InChI

InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)

IUPAC InChI key

SGTMEYAZQRHDJV-UHFFFAOYSA-N
5ML

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-22

Last modified at

2015-10-30

Status

Released

Obsoleted

Not Assigned