Chemical Components in the PDB

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JWX : Summary

Code

JWX

One-letter code

X

Molecule name

(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
OpenEye OEToolkits 2.0.7 (1~{R})-~{N}-(1~{H}-indol-3-ylmethyl)-~{N}-methyl-1-naphthalen-1-yl-ethanamine

Formula

C22 H22 N2

Formal charge

0

Molecular weight

314.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(c1cccc2ccccc21)N(C)Cc1c[NH]c2ccccc21
SMILES CACTVS 3.385 C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 C[C@@H](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C22H22N2/c1-16(19-12-7-9-17-8-3-4-10-20(17)19)24(2)15-18-14-23-22-13-6-5-11-21(18)22/h3-14,16,23H,15H2,1-2H3/t16-/m1/s1

IUPAC InChI key

SKQKRKDBQBKZJK-MRXNPFEDSA-N
JWX

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-30

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned