Ligand
Ligand Name:   cerulenin
Ligand Type:   non-polymer
Ligand ID:   COVPDB98 PubChem:   5282054
Synonym(s):  
  •   17397-89-6
  • helicocerin
  • unii-mf286y830q
  • (2r,3s)-3-[(4e,7e)-nona-4,7-dienoyl]oxirane-2-carboxamide
  • 2,3-epoxy-4-oxo-7,10-dodecadienamide
  • (2r,3s)-3-((4e,7e)-nona-4,7-dienoyl)oxirane-2-carboxamide
  • chembl45627
  • chebi:171741
  • mf286y830q
  • mfcd00077686
  • (2r,3s)-3-((4e,7e)-nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide
  • (2r,3s,e,e)-2,3-epoxy-4-oxo-7,10-dodecadienamide
  • sr-05000002362
  • einecs 241-424-8
  • nsc 116069
  • 3-(1-oxo-4,7-nonadienyl)oxiranecarboxamide
  • cerulenin, cephalosporium caerulens
  • 7,10-dodecadienamide, 2,3-epoxy-4-oxo-
  • oxiranecarboxamide, 3-(1-oxo-4,7-nonadienyl)-, (2r-(2alpha,3alpha(4e,7e)))-
  • (2r,3s)-2,3-epoxy-4-oxo-7e,10e-dodecadienamide
  • (2s)(3r)-2,3-epoxy-4-oxo-7,10-dodecadienoylamide
  • schembl41207
  • bspbio_001276
  • mls006010821
  • (2r,3s)-3-(nona-4,7-dienoyl)oxirane-2-carboxamide
  • dtxsid2040995
  • chebi:94649
  • hms1362p17
  • hms1792p17
  • hms1990p17
  • hms3403p17
  • hms3649f20
  • hy-a0210
  • zinc4102315
  • 1668ah
  • bdbm50009248
  • nsc764755
  • (2r,3s)-3-[(4e,7e)-1-oxo-4,7-nonadien-1-yl]-2-oxiranecarboxamide
  • (2r-(2alpha,3alpha(4e,7e)))-3-(1-oxonona-4,7-dienyl)oxirane-2-carboxamide
  • 2,3-epoxy-4-oxo-10-dodecadienamide
  • ccg-208171
  • cs-6992
  • db01034
  • nsc-764755
  • idi1_002233
  • ncgc00163492-01
  • ncgc00163492-02
  • g237
  • smr000058786
  • c12058
  • 3-nona-4,7-dienoyl-oxirane-2-carboxylic acid amide
  • j-010957
  • q5065296
  • sr-05000002362-2
  • sr-05000002362-3
  • brd-k52075040-001-02-2
  • brd-k52075040-001-03-0
  • brd-k52075040-001-04-8
  • cerulenin, >=98% (hplc), from cephalosporium caerulens
  • cerulenin, cephalosporium caerulens - cas 17397-89-6
  • (2r,3s)-3-[(4e,7e)-4,7-nonadienoyl]-2-oxiranecarboxamide
  • 2r,3s)-3-[(4e,7e)-nona-4,7-dienoyl]oxirane-2-carboxamide
  • 3-nona-4,7-dienoyl-oxirane-2-carboxylic acid amide(cerulenin)
  • oxiranecarboxamide, 3-[(4e,7e)-1-oxo-4,7-nonadienyl]-, (2r,3s)-
  • oxiranecarboxamide, 3-(1-oxo-4,7-nonadienyl)-, (2r-(2-alpha,3-alpha(4e,7e)))- (9ci)
  • 1x9
show 65 synonym(s)
DrugBank:   DB01034 ChEMBL:   CHEMBL45627
Canonical SMILES:   O=C(N)[C@@H]1O[C@@H]1C(=O)CC/C=C/C/C=C/C
Standard InChI:   InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
Molecular Formula:   C12H17NO3 Mol. Weight:   223.12085 logP:   1.1108
HBD:   1 HBA:   3
#Rotatable Bonds:   7 TPSA:   72.69

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Acyl-CoA:acyl-CoA alkyltransferase Q8PDX2 (OLEA_XANCP) Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25) 5VXE CER
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SHOW
3-oxoacyl-[acyl-carrier-protein] synthase 1 P0A953 (FABB_ECOLI) Escherichia coli (strain K12) 1FJ8 CER
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SHOW
3-oxoacyl-[acyl-carrier-protein] synthase 2 O34340 (FABF_BACSU) Bacillus subtilis (strain 168) 4LS8 1XG
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SHOW
NcmC A0A1X9WEN9 (A0A1X9WEN9_9PSEU) Saccharothrix syringae (Nocardiopsis syringae) 6E6T HVV
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SHOW
Acyl-CoA:acyl-CoA alkyltransferase Q8PDX2 (OLEA_XANCP) Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25) 5VXI CER
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SHOW
Acyl-CoA:acyl-CoA alkyltransferase Q8PDX2 (OLEA_XANCP) Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25) 3S21 CER
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SHOW
Acyl-CoA:acyl-CoA alkyltransferase Q8PDX2 (OLEA_XANCP) Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25) 5VXG CER
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SHOW
Acyl-CoA:acyl-CoA alkyltransferase Q8PDX2 (OLEA_XANCP) Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25) 3S20 CER
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SHOW