BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMT

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2 S

InChI:

InChI=1S/C18H21N5O2S/c1-11(2)15(23-18-16-17(20-9-19-16)21-10-22-18)13-6-5-12-4-3-7-26(24,25)14(12)8-13/h5-6,8-11,15H,3-4,7H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1

InChIKey:

AFWXUUKRKMPOIZ-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]cnc21)c1ccc2CCCS(=O)(=O)c2c1

Name:

7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-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).