Chemical Components in the PDB

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EZZ : Summary

Code

EZZ

One-letter code

X

Molecule name

(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

Formula

C19 H19 N3 O2

Formal charge

0

Molecular weight

321.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34
SMILES OpenEye OEToolkits 2.0.6 CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O
Canonical SMILES CACTVS 3.385 CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O

IUPAC InChI

InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1

IUPAC InChI key

MPCMVISHWIWVIQ-SFHVURJKSA-N
EZZ

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned