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Summary Geometry Related PDB entries

7JI

Summary

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
Formula:	C19 H12 Cl3 N3 O2 S
Formal charge:	0
Formula weight:	452.741 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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
InChIKey	InChI	1.03	PVDQXPBKBSCNJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4
SMILES	CACTVS	3.385	CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC=CN2C1=[N+](C(=C(C2=O)c3cc(cc(c3)Cl)Cl)[O-])Cc4cnc(s4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC=CN2C1=[N+](C(=C(C2=O)c3cc(cc(c3)Cl)Cl)[O-])Cc4cnc(s4)Cl

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