Chemical Components in the PDB

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T9S : Summary

Code

T9S

One-letter code

X

Molecule name

ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

Formula

C10 H12 N2 O2

Formal charge

0

Molecular weight

192.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21CN(Cc1cncc2)C(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)N1Cc2ccncc2C1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)N1Cc2ccncc2C1
Canonical SMILES CACTVS 3.385 CCOC(=O)N1Cc2ccncc2C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)N1Cc2ccncc2C1

IUPAC InChI

InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3

IUPAC InChI key

NXDYQBHSITTWJS-UHFFFAOYSA-N
T9S

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-18

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned