Chemical Components in the PDB

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1IF : Summary

Code

1IF

One-letter code

X

Molecule name

3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 2.0.7 3-[2-(6-azanylpyridin-3-yl)ethynyl]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Formula

C21 H14 F3 N3 O

Formal charge

0

Molecular weight

381.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1
SMILES CACTVS 3.385 Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N

IUPAC InChI

InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)

IUPAC InChI key

MWTXIEKNSGTHCF-UHFFFAOYSA-N
1IF

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-22

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned