Chemical Components in the PDB

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BRW : Summary

Code

BRW

One-letter code

X

Molecule name

6-BROMOINDIRUBIN-3'-OXIME

Synonyms

(3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime
OpenEye OEToolkits 1.5.0 (3Z)-6-bromo-3-[(3E)-3-hydroxyimino-1H-indol-2-ylidene]-1H-indol-2-one

Formula

C16 H10 Br N3 O2

Formal charge

0

Molecular weight

356.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc\2c(c1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4
SMILES CACTVS 3.341 ON=C1C(Nc2ccccc12)=C3C(=O)Nc4cc(Br)ccc34
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2
Canonical SMILES CACTVS 3.341 O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2

IUPAC InChI

InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

IUPAC InChI key

DDLZLOKCJHBUHD-WAVHTBQISA-N
BRW

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned