Chemical Components in the PDB

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UHI : Summary

Code

UHI

One-letter code

X

Molecule name

(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.7 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-phenyl]-2-methyl-isoquinolin-1-one

Formula

C21 H21 N O4 S

Formal charge

0

Molecular weight

383.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)c1cc(C2=CN(C)C(=O)c3ccccc23)c(OCC2CC2)cc1
SMILES CACTVS 3.385 CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C

IUPAC InChI

InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3

IUPAC InChI key

UWZAJPITKGWMFJ-UHFFFAOYSA-N
UHI

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-18

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned