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BioLiP

PDB CCD ID: INL
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O6 S3
InChI: InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
InChIKey: XSUAVPPTKHUTDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4
Name:6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE;
AL-6629;
[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-;
1,1-DIOXIDE]
ChEMBL: CHEMBL433921
DrugBank: DB03598
ZINC: ZINC000012503776
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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