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3WE : Summary

Code

3WE

One-letter code

X

Molecule name

(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one

Formula

C15 H14 Br N5 O

Formal charge

0

Molecular weight

360.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5
SMILES CACTVS 3.385 Brc1c2ccccc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4)Br
Canonical SMILES CACTVS 3.385 Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@@H]2[C@@]3(N1)CCCN3C(=O)c4n2c5ccccc5c4Br

IUPAC InChI

InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1

IUPAC InChI key

STFYSQROIBDKFP-DZGCQCFKSA-N
3WE

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-25

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned