English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

AL3

Summary

Name:	3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Synonyms:	AL5300
Formula:	C11 H12 N2 O5 S4
Formal charge:	0
Formula weight:	380.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-4-hydroxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits	1.5.0	(2R,4R)-4-hydroxy-1,1-dioxo-2-(thiophen-2-ylmethyl)-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(O)CN(Cc2sccc2)S3(=O)=O)N
SMILES_CANONICAL	CACTVS	3.341	N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN(Cc3sccc3)[S]2(=O)=O
SMILES	CACTVS	3.341	N[S](=O)(=O)c1sc2c(c1)[CH](O)CN(Cc3sccc3)[S]2(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(sc1)C[N@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
InChI	InChI	1.03	InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
InChIKey	InChI	1.03	HHPUQNGRNUOYCD-VIFPVBQESA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon