Chemical Components in the PDB

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724 : Summary

Code

724

One-letter code

X

Molecule name

(5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-methyl-imidazolidine-2,4-dione

Formula

C13 H14 N4 O4

Formal charge

0

Molecular weight

290.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ccc2NN(C[C]3(C)NC(=O)NC3=O)C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.0 CC1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC
Canonical SMILES CACTVS 3.352 COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=O)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@]1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC

IUPAC InChI

InChI=1S/C13H14N4O4/c1-13(11(19)14-12(20)15-13)6-17-10(18)8-5-7(21-2)3-4-9(8)16-17/h3-5,16H,6H2,1-2H3,(H2,14,15,19,20)/t13-/m1/s1

IUPAC InChI key

PIEMRKVLYXWKFP-CYBMUJFWSA-N
724

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned