Chemical Components in the PDB

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92P : Summary

Code

92P

One-letter code

X

Molecule name

1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
OpenEye OEToolkits 1.9.2 methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

Formula

C9 H8 N2 O2

Formal charge

0

Molecular weight

176.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c2c1cccnc1nc2
SMILES CACTVS 3.385 COC(=O)c1c[nH]c2ncccc12
SMILES OpenEye OEToolkits 1.9.2 COC(=O)c1c[nH]c2c1cccn2
Canonical SMILES CACTVS 3.385 COC(=O)c1c[nH]c2ncccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)c1c[nH]c2c1cccn2

IUPAC InChI

InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)

IUPAC InChI key

XYRUNIAHPKBUJT-UHFFFAOYSA-N
92P

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned