Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MWN : Summary

Code

MWN

One-letter code

X

Molecule name

methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
OpenEye OEToolkits 2.0.7 methyl (3~{R})-5-bromanyl-3-oxidanyl-2-oxidanylidene-1,3-dihydroindole-7-carboxylate

Formula

C10 H8 Br N O4

Formal charge

0

Molecular weight

286.079 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c1cc(Br)cc2c1NC(=O)C2O
SMILES CACTVS 3.385 COC(=O)c1cc(Br)cc2[CH](O)C(=O)Nc12
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cc(cc2c1NC(=O)C2O)Br
Canonical SMILES CACTVS 3.385 COC(=O)c1cc(Br)cc2[C@@H](O)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cc(cc2c1NC(=O)[C@@H]2O)Br

IUPAC InChI

InChI=1S/C10H8BrNO4/c1-16-10(15)6-3-4(11)2-5-7(6)12-9(14)8(5)13/h2-3,8,13H,1H3,(H,12,14)/t8-/m1/s1

IUPAC InChI key

CLECANRFNXEJLT-MRVPVSSYSA-N
MWN

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned