Chemical Components in the PDB

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M0A : Summary

Code

M0A

One-letter code

X

Molecule name

1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine

Formula

C22 H25 N5

Formal charge

0

Molecular weight

359.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
SMILES OpenEye OEToolkits 1.9.2 CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N
Canonical SMILES CACTVS 3.385 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N

IUPAC InChI

InChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)

IUPAC InChI key

AKLBWCHTGHQPMA-UHFFFAOYSA-N
M0A

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-07

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned