ChemComp-U51: (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2...

Basic information

• Entry: Database: PDB chemical components / ID: U51
• Name: 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

Chemical information

Composition

Formula: C₂₀H₃₂N₂O₂ / Number of atoms: 56 / Formula weight: 332.48 / Formal charge: 0

• Others: Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U51 / Ideal coordinates details: Corina

History

Create component	Nov 11, 2005
Modify descriptor	Jun 4, 2011
Other modification	Jun 25, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC
• CACTVS 3.370: CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC=CCCCC(O)=O
• OpenEye OEToolkits 1.7.6: CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2

SMILES CANONICAL

• CACTVS 3.370: CCCCCC\C=C\[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC(O)=O
• 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

SYSTEMATIC NAME

• ACDLabs 12.01: (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
• OpenEye OEToolkits 1.7.6: 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

PDB entries

Showing all 1 items

PDB-3b99:
Crystal structure of zebrafish prostacyclin synthase (cytochrome P450 8A1) in complex with substrate analog U51605