BioLiP

PDB

BioLiP

PDB CCD ID:

A1AN5

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O4 S

InChI:

InChI=1S/C19H23N3O4S/c1-12(2)16(22-18-17-19(21-11-20-18)26-8-7-25-17)14-6-5-13-4-3-9-27(23,24)15(13)10-14/h5-6,10-12,16H,3-4,7-9H2,1-2H3,(H,20,21,22)/t16-/m0/s1

InChIKey:

PIXRXRGTMYVVJI-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4
CACTVS 3.385	CC(C)[CH](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3
ACDLabs 12.01	CC(C)C(Nc1ncnc2OCCOc21)c1ccc2CCCS(=O)(=O)c2c1

Name:

7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

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).