Chemical Components in the PDB

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5RJ : Summary

Code

5RJ

One-letter code

X

Molecule name

5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one

Formula

C23 H23 N3 O4

Formal charge

0

Molecular weight

405.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)C4C(CCCC4=O)O)C
Canonical SMILES CACTVS 3.385 Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)[C@@H]4[C@H](CCCC4=O)O)C

IUPAC InChI

InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1

IUPAC InChI key

WGYHEGBXADFJIU-GHTZIAJQSA-N
5RJ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-24

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned