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Summary Geometry Related PDB entries

PJT

Summary

Name:	(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
Formula:	C20 H21 N3 O3 S
Formal charge:	0
Formula weight:	383.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-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	1.03	InChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1
InChIKey	InChI	1.03	KUIAFBSRBMWQQP-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
SMILES	CACTVS	3.385	Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3[C@](C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O

223532

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