Chemical Components in the PDB

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1IZ : Summary

Code

1IZ

One-letter code

X

Molecule name

N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[[(1~{R},2~{S})-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethyloxy)benzamide

Formula

C22 H25 F3 N2 O3

Formal charge

0

Molecular weight

422.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1cccc(c1)C(=O)NCC1CCCCC1CCOc1cccnc1
SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(c1)C(=O)NC[CH]2CCCC[CH]2CCOc3cccnc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)OC(F)(F)F)C(=O)NCC2CCCCC2CCOc3cccnc3
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(c1)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)OC(F)(F)F)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3

IUPAC InChI

InChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1

IUPAC InChI key

IERBKCIYEFEAOR-WMZOPIPTSA-N
1IZ

wwPDB Information

Atom count

55 (30 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