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- ChemComp-VPX: ethyl -

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Basic information

EntryDatabase: PDB chemical components / ID: VPX
NameName: ethyl / Synonyms: vorapaxar
Commentantagonist*YM

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Chemical information

Composition
Formula: C29H33FN2O4 / Number of atoms: 69 / Formula weight: 492.582 / Formal charge: 0
Others

3vw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VPX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VW7
History
Create componentAug 23, 2012
Initial releaseDec 7, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1cccc(c1)c2ccc(nc2)\C=C\C4C3C(CC(NC(=O)OCC)CC3)CC5C(=O)OC(C45)C
CACTVS 3.370CCOC(=O)N[CH]1CC[CH]2[CH](C1)C[CH]3[CH]([CH](C)OC3=O)[CH]2C=Cc4ccc(cn4)c5cccc(F)c5
OpenEye OEToolkits 1.7.6CCOC(=O)NC1CCC2C(C1)CC3C(C2C=Cc4ccc(cn4)c5cccc(c5)F)C(OC3=O)C

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5
OpenEye OEToolkits 1.7.6CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc(cn4)c5cccc(c5)F)[C@H](OC3=O)C

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InChI

InChI 1.03InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1

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InChIKey

InChI 1.03ZBGXUVOIWDMMJE-QHNZEKIYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate
OpenEye OEToolkits 1.7.6ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3vw7:
Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist vorapaxar at 2.2 angstrom

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