Chemical Components in the PDB

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O9O : Summary

Code

O9O

One-letter code

X

Molecule name

N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-chloranyl-5-(6-methoxypyridin-2-yl)oxy-phenyl]-2-isoquinolin-4-yl-ethanamide

Formula

C23 H18 Cl N3 O3

Formal charge

0

Molecular weight

419.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cccc(Oc2cc(NC(=O)Cc3cncc4ccccc43)cc(Cl)c2)n1
SMILES CACTVS 3.385 COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C23H18ClN3O3/c1-29-22-7-4-8-23(27-22)30-19-11-17(24)10-18(12-19)26-21(28)9-16-14-25-13-15-5-2-3-6-20(15)16/h2-8,10-14H,9H2,1H3,(H,26,28)

IUPAC InChI key

ZJXCDXGMXIYGBJ-UHFFFAOYSA-N
O9O

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned