Ligand

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Ligand Name:   (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
HET ID:   76U PubChem:   124222740
DrugBank:   - ChEMBL:   -
Canonical SMILES:   FC[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
Standard InChI:   InChI=1S/C13H20FN2O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1
Molecular Formula:   C13H20FN2O7P Mol. Weight:   366.27927 Heavy Atoms:   24
Charge:   0 Is Chiral:   True logP:   1.3883
HBD:   5 HBA:   9 TPSA:   159.02
#Bonds:   25 #Rotatable Bonds:   10 Shape Complexity:   0.53846157
Stereocomplexity:   0.07692308
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
HTH-type transcriptional regulatory protein GabR P94426 (GABR_BACSU) Bacillus subtilis 5T4K
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