Chemical Components in the PDB

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98C : Summary

Code

98C

One-letter code

X

Molecule name

N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
OpenEye OEToolkits 2.0.7 ~{N}-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]ethanamide

Formula

C18 H22 N2 O3

Formal charge

0

Molecular weight

314.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
SMILES CACTVS 3.385 COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CNCC(=O)NCc2ccc(cc2)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CNCC(=O)NCc2ccc(cc2)OC

IUPAC InChI

InChI=1S/C18H22N2O3/c1-22-16-7-3-14(4-8-16)11-19-13-18(21)20-12-15-5-9-17(23-2)10-6-15/h3-10,19H,11-13H2,1-2H3,(H,20,21)

IUPAC InChI key

RXVZBFSJKBZCTM-UHFFFAOYSA-N
98C

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-05

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned