Ligand
Ligand Name:   (3aR,7aR)-tetrahydro-2H-[1,2]dithiino[4,5-d][1,3]dioxol-2-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB682 PubChem:   102246352
Synonym(s):  
  •   (3aalpha,7abeta)-3a,4,7,7a-tetrahydro-1,3-dioxa-5,6-dithia-2h-indene-2-one
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C(O1)O[C@H]([C@@H]12)CSSC2
Standard InChI:   InChI=1S/C5H6O3S2/c6-5-7-3-1-9-10-2-4(3)8-5/h3-4H,1-2H2/t3-,4-/m0/s1
Molecular Formula:   C5H6O3S2 Mol. Weight:   177.97583 logP:   1.2854
HBD:   0 HBA:   5
#Rotatable Bonds:   0 TPSA:   35.53

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3I2G DBC
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-
SHOW
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3IDA DBC
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-
SHOW
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3I2I DBC
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SHOW
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3I2F DBC
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-
SHOW
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3I2H DBC
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-
SHOW
Cocaine esterase Q9L9D7 (COCE_RHOSM) Rhodococcus sp. (strain MB1 Bresler) 3I2K DBC
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SHOW