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Summary Geometry Related PDB entries

A1IMR

Summary

Name:	(9R)-12-[4-(dimethylamino)phenyl]-5-methyl-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
Formula:	C18 H19 N3 O2 S
Formal charge:	0
Formula weight:	341.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(9~{R})-12-[4-(dimethylamino)phenyl]-5-methyl-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19N3O2S/c1-11-10-14-15(22)18(23)8-9-21(17(18)19-16(14)24-11)13-6-4-12(5-7-13)20(2)3/h4-7,10,23H,8-9H2,1-3H3/t18-/m0/s1
InChIKey	InChI	1.06	UYMINPUMBJLDGI-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N2CC[C@]3(O)C(=O)c4cc(C)sc4N=C23
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N2CC[C]3(O)C(=O)c4cc(C)sc4N=C23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3[C@@](C2=O)(CCN3c4ccc(cc4)N(C)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N(C)C)O

262513

PDB entries from 2026-11-04

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