BioLiP

PDB

BioLiP

PDB CCD ID:

U6T

Number of entries in BioLiP:

Chemical formula:

C19 H19 F3 N6 O3 S

InChI:

InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+

InChIKey:

QWZUCMUBFGMZFO-BJHJDKERSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F

Name:

4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

ChEMBL:

CHEMBL5089380

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).