Chemical Components in the PDB

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NJX : Summary

Code

NJX

One-letter code

X

Molecule name

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

Formula

C23 H26 N2 O5 Si

Formal charge

0

Molecular weight

438.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C[Si](C)(C)C)C(=O)C3=C(CCCC3=O)O
Canonical SMILES CACTVS 3.385 CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C[Si](C)(C)C)C(=O)C3=C(CCCC3=O)O

IUPAC InChI

InChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,26H,6,8-9,12H2,1-5H3

IUPAC InChI key

YTIYFYIVVDHCTC-UHFFFAOYSA-N
NJX

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-19

Last modified at

2021-03-05

Status

Released

Obsoleted

Not Assigned