Chemical Components in the PDB

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M48 : Summary

Code

M48

One-letter code

X

Molecule name

7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine
OpenEye OEToolkits 1.9.2 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine

Formula

C19 H20 F N3

Formal charge

0

Molecular weight

309.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
SMILES CACTVS 3.385 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N

IUPAC InChI

InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)

IUPAC InChI key

UAVGQDSBRIPETE-UHFFFAOYSA-N
M48

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned