BioLiP

PDB

BioLiP

PDB CCD ID:

AL4

Number of entries in BioLiP:

Chemical formula:

C11 H19 N3 O5 S3

InChI:

InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1

InChIKey:

XACIEZJJSXJZMD-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N
OpenEye OEToolkits 1.5.0	CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC
CACTVS 3.341	CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
CACTVS 3.341	CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0	CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC

Name:

(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL4623

DrugBank:

DB03877

ZINC:

ZINC000003870424

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).