Ligand

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Ligand Name:   CROTONYL COENZYME A
HET ID:   COO PubChem:   137349110, 92856
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Standard InChI:   InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
Molecular Formula:   C25H40N7O17P3S Mol. Weight:   835.6081 Heavy Atoms:   53
Charge:   0 Is Chiral:   True logP:   0.6038
HBD:   9 HBA:   25 TPSA:   418.36
#Bonds:   55 #Rotatable Bonds:   23 Shape Complexity:   0.6
Stereocomplexity:   0.28
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Bifunctional protein PaaZ P77455 (PAAZ_ECOLI) Escherichia coli 6JQO
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