Structure of PDB 7nb2 Chain AAA Binding Site BS01 |
|
|
Ligand ID | U6E |
InChI | InChI=1S/C16H18ClN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)/t9-,10+ |
InChIKey | JIOZKGZDCQTDDN-AOOOYVTPSA-N |
SMILES | Software | SMILES |
---|
CACTVS 3.385 | Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(Cl)nc34)n1 | CACTVS 3.385 | Cc1csc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(Cl)nc34)n1 | OpenEye OEToolkits 2.0.7 | Cc1csc(n1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl |
|
Formula | C16 H18 Cl N7 O S |
Name | 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide |
ChEMBL | CHEMBL5085127 |
DrugBank | |
ZINC |
|
PDB chain | 7nb2 Chain AAA Residue 503
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|