Chemical Components in the PDB

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80X : Summary

Code

80X

One-letter code

X

Molecule name

N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(3-chlorophenyl)-2-[(2~{R})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide

Formula

C14 H16 Cl N3 O3

Formal charge

0

Molecular weight

309.748 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCNC(=O)C1CC(=O)Nc2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(c2)Cl

IUPAC InChI

InChI=1S/C14H16ClN3O3/c1-9(19)18-6-5-16-14(21)12(18)8-13(20)17-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,16,21)(H,17,20)/t12-/m1/s1

IUPAC InChI key

VFCHONURCHBPEO-GFCCVEGCSA-N
80X

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-09

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned