Chemical Components in the PDB

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54R : Summary

Code

54R

One-letter code

X

Molecule name

N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
OpenEye OEToolkits 1.9.2 N-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]ethanamide

Formula

C18 H21 Cl N2 O

Formal charge

0

Molecular weight

316.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O
SMILES CACTVS 3.385 CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
Canonical SMILES CACTVS 3.385 CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

IUPAC InChI

InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)

IUPAC InChI key

YKOOMRAFJFSHPY-UHFFFAOYSA-N
54R

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2016-11-25

Status

Released

Obsoleted

Not Assigned