BioLiP

PDB

BioLiP

PDB CCD ID:

BZU

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3 O5 S3

InChI:

InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

InChIKey:

BHFKHYVXDQDFSR-JTQLQIEISA-N

SMILES:

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

Name:

(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

ZINC:

ZINC000008577174

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).