Chemical Components in the PDB

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C9Q : Summary

Code

C9Q

One-letter code

X

Molecule name

4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

Formula

C16 H14 Cl N3 O

Formal charge

0

Molecular weight

299.755 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1
SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C16H14ClN3O/c1-2-18-16(21)14-9-13-12(6-7-19-15(13)20-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,21)(H,19,20)

IUPAC InChI key

AWWOSFPXOHAONT-UHFFFAOYSA-N
C9Q

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned