Ligand
Ligand Name:   Orlistat
Ligand Type:   non-polymer
Ligand ID:   COVPDB694 PubChem:   3034010
Synonym(s):  
  •   96829-58-2
  • tetrahydrolipstatin
  • xenical
  • alli
  • orlipastat
  • (-)-tetrahydrolipstatin
  • orlipastatum [inn-latin]
  • ro-18-0647
  • [(2s)-1-[(2s,3s)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2s)-2-formamido-4-methylpentanoate
  • ro 18-0647/002
  • unii-95m8r751w8
  • n-formyl-l-leucine (1s)-1-[[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester
  • orlistat (alli, xenical)
  • (2s)-1-[(2s,3s)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2s)-2-formamido-4-methylpentanoate
  • c29h53no5
  • mls002207022
  • chembl175247
  • mfcd05662360
  • l-leucine, n-formyl-, (1s)-1-(((2s,3s)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester
  • 95m8r751w8
  • orlipastatum
  • smr000466339
  • thlp
  • (s)-1-((2s,3s)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl formyl-l-leucinate
  • l-leucine, n-formyl-, (1s)-1-[[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester
  • tetrahydrolipastatin
  • xenical (tn)
  • sr-01000759417
  • orlistatum
  • orlistat [usan:inn:ban]
  • hsdb 7556
  • n-formyl-l-leucine (1s)-1-{[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester
  • thl
  • zlchem 13
  • n-formyl-l-leucine, ester with (3s,4s)-3-hexyl-4-((2s)-2-hydroxytridecyl)-2-oxetanone
  • ks-1183
  • pubchem18271
  • (-)-tetrahydrolipostatin
  • r-212
  • orlistat (jan/usp/inn)
  • orlistat, >=98%, solid
  • schembl16408
  • l-leucine, n-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2s-(2alpha(r*),3beta))-
  • mls000759448
  • mls001423955
  • bidd:gt0853
  • gtpl5277
  • leu002
  • dtxsid8023395
  • bdbm24567
  • chebi:94686
  • aob6737
  • zla0015
  • tetrahydrolipstatin;ro-18-0647
  • hms2051i08
  • hms3413p06
  • hms3677p06
  • hy-b0218
  • zinc8214635
  • s1629
  • akos015894875
  • bcp9001031
  • ccg-100851
  • db01083
  • nc00101
  • (2s)-1-[(2s,3s)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl n-formyl-l-leucinate
  • ncgc00165856-01
  • ncgc00165856-02
  • [(1s)-1-[[(2s,3s)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2s)-2-formamido-4-methyl-pentanoate
  • bcp0726000044
  • tetrahydrolipstatin|||ro 18-0647/002
  • ro-180647002
  • o0381
  • ro-180647-002
  • sw197481-2
  • ro-18-0647/002
  • d04028
  • j90006
  • ab00639987-09
  • ab00639987_10
  • 829o582
  • q424163
  • q-201519
  • sr-01000759417-5
  • sr-01000759417-7
  • z2379810072
  • orlistat, united states pharmacopeia (usp) reference standard
  • orlistat, pharmaceutical secondary standard; certified reference material
  • 2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate
  • n-formyl-l-leucine (s)-1-[[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester
  • n-formyl-l-leucine-(s)-1-[[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester
  • (2s)-2-formamido-4-methylpentanoic acid [(2s)-1-[(2s,3s)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester
  • (s)-((s)-1-((2s,3s)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate
  • 104872-04-0
show 93 synonym(s)
DrugBank:   DB01083 ChEMBL:   CHEMBL175247
Canonical SMILES:   CCCCCCCCCCC[C@H](OC(=O)[C@@H](NC=O)CC(C)C)C[C@@H]1OC(=O)[C@H]1CCCCCC
Standard InChI:   InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
Molecular Formula:   C29H53NO5 Mol. Weight:   495.39236 logP:   6.8819
HBD:   1 HBA:   5
#Rotatable Bonds:   23 TPSA:   81.7

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Diacylglycerol acyltransferase/mycolyltransferase Ag85C P9WQN8 (A85C_MYCTO) Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) 5VNS DH9
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SHOW
Fatty acid synthase P49327 (FAS_HUMAN) Homo sapiens (Human) 2PX6 DH9
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SHOW
Triacylglycerol lipase A0A0U1MWF9 (A0A0U1MWF9_STAAU) Staphylococcus aureus 6KSM DH9
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SHOW