Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9XI : Summary

Code

9XI

One-letter code

X

Molecule name

1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione

Formula

C23 H20 N2 O5

Formal charge

0

Molecular weight

404.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3)C(=O)C4=C(CCCC4=O)O
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3)C(=O)C4=C(CCCC4=O)O

IUPAC InChI

InChI=1S/C23H20N2O5/c1-13-15(21(28)20-17(26)9-6-10-18(20)27)11-12-16-19(13)22(29)25(23(30)24(16)2)14-7-4-3-5-8-14/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3

IUPAC InChI key

WMCOSXYONDITDX-UHFFFAOYSA-N
9XI

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-14

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned