Chemical Components in the PDB

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UI3 : Summary

Code

UI3

One-letter code

X

Molecule name

7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]naphthalene-2-carboximidamide
OpenEye OEToolkits 1.5.0 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboximidamide

Formula

C16 H16 N4 O3 S

Formal charge

0

Molecular weight

344.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(n3ncc(c1c(OC)ccc2c1cc(C(=[N@H])N)cc2)c3)C
SMILES CACTVS 3.341 COc1ccc2ccc(cc2c1c3cnn(c3)[S](C)(=O)=O)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)N
Canonical SMILES CACTVS 3.341 COc1ccc2ccc(cc2c1c3cnn(c3)[S](C)(=O)=O)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)\N

IUPAC InChI

InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)

IUPAC InChI key

KQUXAFOLFXHVQN-UHFFFAOYSA-N
UI3

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned