Chemical Components in the PDB

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1OK : Summary

Code

1OK

One-letter code

X

Molecule name

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
OpenEye OEToolkits 1.7.6 (2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-(phenylsulfonyl)ethanamide

Formula

C28 H30 N4 O5 S

Formal charge

0

Molecular weight

534.627 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N

IUPAC InChI

InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1

IUPAC InChI key

ICZUITMFGXCICW-AREMUKBSSA-N
1OK

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned