Chemical Components in the PDB

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OMI : Summary

Code

OMI

One-letter code

X

Molecule name

1-methyl-1,2-dihydro-3H-indol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-1,2-dihydro-3H-indol-3-one
OpenEye OEToolkits 2.0.4 1-methyl-2~{H}-indol-3-one

Formula

C9 H9 N O

Formal charge

0

Molecular weight

147.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(c2c(C1=O)cccc2)C
SMILES CACTVS 3.385 CN1CC(=O)c2ccccc12
SMILES OpenEye OEToolkits 2.0.4 CN1CC(=O)c2c1cccc2
Canonical SMILES CACTVS 3.385 CN1CC(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CC(=O)c2c1cccc2

IUPAC InChI

InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

IUPAC InChI key

DYPFVQQCYZKNMK-UHFFFAOYSA-N
OMI

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-29

Last modified at

2017-03-31

Status

Released

Obsoleted

Not Assigned