Chemical Components in the PDB

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9MT : Summary

Code

9MT

One-letter code

X

Molecule name

3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanyl]propanenitrile
OpenEye OEToolkits 1.9.2 3-(3-butyl-6-methoxy-2-methyl-quinolin-4-yl)sulfanylpropanenitrile

Formula

C18 H22 N2 O S

Formal charge

0

Molecular weight

314.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
SMILES CACTVS 3.385 CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
SMILES OpenEye OEToolkits 1.9.2 CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C
Canonical SMILES CACTVS 3.385 CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C

IUPAC InChI

InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3

IUPAC InChI key

UJFIVLIFWNFOIZ-UHFFFAOYSA-N
9MT

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-24

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned