Chemical Components in the PDB

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Y41 : Summary

Code

Y41

One-letter code

X

Molecule name

3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
OpenEye OEToolkits 2.0.7 3-azanyl-2-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]benzamide

Formula

C20 H20 N2 O

Formal charge

0

Molecular weight

304.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc3
SMILES CACTVS 3.385 C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cccc3

IUPAC InChI

InChI=1S/C20H20N2O/c1-13-16(10-6-12-19(13)21)20(23)22-14(2)17-11-5-8-15-7-3-4-9-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

IUPAC InChI key

PZEBTCMUWPLVEX-CQSZACIVSA-N
Y41

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

2020-08-04

Last modified at

2020-08-07

Status

Released

Obsoleted

Not Assigned