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- ChemComp-FIP: 5-FLUOROINDOLE PROPANOL PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: FIP
NameName: 5-fluoroindole propanol phosphate

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Chemical information

Composition
Formula: C11H13FNO4P / Number of atoms: 31 / Formula weight: 273.197 / Formal charge: 0
Others

1a5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIP / Model coordinates PDB-ID: 1A5S
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04Fc1cc2c(cc1)ncc2CCCOP(=O)(O)O
CACTVS 3.341O[P](O)(=O)OCCCc1c[nH]c2ccc(F)cc12
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)c(c[nH]2)CCCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)OCCCc1c[nH]c2ccc(F)cc12
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)c(c[nH]2)CCCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)

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InChIKey

InChI 1.03YVYGGBFCYXRNKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-fluoro-1H-indol-3-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.5.03-(5-fluoro-1H-indol-3-yl)propyl dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-1a50:
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE

PDB-1a5s:
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE AND L-SER BOUND AS AMINO ACRYLATE TO THE BETA SITE

PDB-1fuy:
CRYSTAL STRUCTURE OF BETAA169L/BETAC170W DOUBLE MUTANT OF TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUORO-INDOLE-PROPANOL PHOSPHATE

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