Chemical Components in the PDB

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P64 : Summary

Code

P64

One-letter code

X

Molecule name

7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
OpenEye OEToolkits 2.0.6 7-[[2-[4-(dimethylamino)phenyl]ethylamino]methyl]quinolin-2-amine

Formula

C20 H24 N4

Formal charge

0

Molecular weight

320.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
SMILES CACTVS 3.385 CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CN(C)c1ccc(cc1)CCNCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)c1ccc(cc1)CCNCc2ccc3ccc(nc3c2)N

IUPAC InChI

InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)

IUPAC InChI key

SYHMYZCWRIEYOI-UHFFFAOYSA-N
P64

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned