Chemical Components in the PDB

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E5O : Summary

Code

E5O

One-letter code

X

Molecule name

2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

Formula

C11 H16 Br Cu N5 S

Formal charge

0

Molecular weight

393.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
SMILES OpenEye OEToolkits 2.0.7 CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br
Canonical SMILES CACTVS 3.385 CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br

IUPAC InChI

InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;

IUPAC InChI key

NRJWSXGYYTZDRJ-JPMXUBAOSA-L
E5O

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-18

Last modified at

2020-10-16

Status

Released

Obsoleted

Not Assigned