Chemical Components in the PDB

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1OJ : Summary

Code

1OJ

One-letter code

X

Molecule name

(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
OpenEye OEToolkits 1.7.6 (2R)-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonyl-ethanamide

Formula

C28 H30 N4 O7 S2

Formal charge

0

Molecular weight

598.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4
SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3
Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3

IUPAC InChI

InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1

IUPAC InChI key

QHVDUHFNSHQJRC-HHHXNRCGSA-N
1OJ

wwPDB Information

Atom count

71 (41 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