U51

(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid

Created:	2005-11-11
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where U51 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid
Synonyms	9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605
Systematic Name (OpenEye OEToolkits)	7-[(1S,4R,5R,6R)-5-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid
Formula	C₂₀ H₃₂ N₂ O₂
Molecular Weight	332.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC
SMILES	CACTVS	3.370	CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC=CCCCC(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2
Canonical SMILES	CACTVS	3.370	CCCCCC\C=C\[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCC/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CC=CCCCC(=O)O)N=N2
InChI	InChI	1.03	InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1
InChIKey	InChI	1.03	SRIZDZJPKIYUPZ-IDUFWMFESA-N

Drug Info: DrugBank

DrugBank ID	DB08675
Name	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid
Groups	experimental
Synonyms	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prostacyclin synthase	MAWAALLGLLAALLLLLLLSRRRTRRPGEPPLDLGSIPWLGYALDFGKDA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682