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- ChemComp-A8X: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarba... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A8X
NameName: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Synonyms: Ramatroban
Commentantagonist*YM

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Chemical information

Composition
Formula: C21H21FN2O4S / Number of atoms: 50 / Formula weight: 416.466 / Formal charge: 0
Others

6iiu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IIU
History
Create componentOct 23, 2018
Initial releaseDec 19, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

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InChIKey

InChI 1.03LDXDSHIEDAPSSA-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6iiu:
Crystal structure of the human thromboxane A2 receptor bound to ramatroban

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