Chemical Components in the PDB

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9JN : Summary

Code

9JN

One-letter code

X

Molecule name

~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

Formula

C20 H18 N4 O S

Formal charge

0

Molecular weight

362.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4
Canonical SMILES CACTVS 3.385 NC[C@@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4

IUPAC InChI

InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1

IUPAC InChI key

ZNBOMXQVNVLXCZ-QGZVFWFLSA-N
9JN

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-25

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned