Chemical Components in the PDB

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7JI : Summary

Code

7JI

One-letter code

X

Molecule name

3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-1-ium-2-olate

Formula

C19 H12 Cl3 N3 O2 S

Formal charge

0

Molecular weight

452.741 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4
SMILES OpenEye OEToolkits 2.0.7 CC1=CC=CN2C1=[N+](C(=C(C2=O)c3cc(cc(c3)Cl)Cl)[O-])Cc4cnc(s4)Cl
Canonical SMILES CACTVS 3.385 CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC=CN2C1=[N+](C(=C(C2=O)c3cc(cc(c3)Cl)Cl)[O-])Cc4cnc(s4)Cl

IUPAC InChI

InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3

IUPAC InChI key

PVDQXPBKBSCNJZ-UHFFFAOYSA-N
7JI

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-09

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned