Chemical Components in the PDB

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DZR : Summary

Code

DZR

One-letter code

X

Molecule name

~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide

Formula

C19 H27 Cl F N3 O2

Formal charge

0

Molecular weight

383.888 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F

IUPAC InChI

InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)

IUPAC InChI key

JOCLITFYIMJMNK-UHFFFAOYSA-N
DZR

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-26

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned