Chemical Components in the PDB

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8BY : Summary

Code

8BY

One-letter code

X

Molecule name

5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
OpenEye OEToolkits 2.0.6 5-(4-cyanophenyl)-3-propan-2-yloxy-naphthalene-2-carboxamide

Formula

C21 H18 N2 O2

Formal charge

0

Molecular weight

330.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N
SMILES CACTVS 3.385 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N
Canonical SMILES CACTVS 3.385 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N

IUPAC InChI

InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)

IUPAC InChI key

IDCYKLUUMJIGRR-UHFFFAOYSA-N
8BY

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-18

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned