Ligand

Download

Ligand Name:   N,N,N-trimethyl-histidine
HET ID:   AVJ PubChem:   440727
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1
Standard InChI:   InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
Molecular Formula:   C9H16N3O2+ Mol. Weight:   198.24223 Heavy Atoms:   14
Charge:   1 Is Chiral:   True logP:   0.1116
HBD:   2 HBA:   3 TPSA:   65.98
#Bonds:   16 #Rotatable Bonds:   4 Shape Complexity:   0.5555556
Stereocomplexity:   0.11111111
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KTW
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KVZ
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KVW
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KTV
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KTZ
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6KVY
-
-
SHOW
Sulfurtransferase B3ECE3 (B3ECE3_CHLL2) Chlorobium limicola 6H9A
-
-
SHOW