Chemical Components in the PDB

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E7Q : Summary

Code

E7Q

One-letter code

X

Molecule name

~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide

Formula

C16 H19 Cl N2 O4

Formal charge

0

Molecular weight

338.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=O)N(C1CC(=O)N(C1=O)c2ccc(cc2)Cl)O
Canonical SMILES CACTVS 3.385 CCCCCC(=O)N(O)[C@H]1CC(=O)N(C1=O)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2)Cl)O

IUPAC InChI

InChI=1S/C16H19ClN2O4/c1-2-3-4-5-14(20)19(23)13-10-15(21)18(16(13)22)12-8-6-11(17)7-9-12/h6-9,13,23H,2-5,10H2,1H3/t13-/m0/s1

IUPAC InChI key

ZAMVBYSBDZJLIX-ZDUSSCGKSA-N
E7Q

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned