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Summary Geometry Related PDB entries

AL8

Summary

Name:	(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Synonyms:	AL7089A
Formula:	C14 H17 N3 O5 S3
Formal charge:	0
Formula weight:	403.497 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits	1.5.0	(2R,4R)-2-(3-methoxyphenyl)-4-methylamino-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N
SMILES_CANONICAL	CACTVS	3.341	CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
SMILES	CACTVS	3.341	CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC
SMILES	OpenEye OEToolkits	1.5.0	CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC
InChI	InChI	1.03	InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
InChIKey	InChI	1.03	RMOXCYSVWCHXII-LBPRGKRZSA-N

222415

PDB entries from 2024-07-10

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