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- ChemComp-59Z: {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 59Z
NameName: {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid

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Chemical information

Composition
Formula: C16H15N2O6P / Number of atoms: 40 / Formula weight: 362.274 / Formal charge: 0
Others

5dgm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DGM
History
Create componentAug 28, 2015
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / 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 12.01C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O)(=O)O
CACTVS 3.385OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)ccc3c2n(c(c3)C(=O)NCP(=O)(O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)ccc3c2n(c(c3)C(=O)NCP(=O)(O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H15N2O6P/c19-14(20)8-18-13(16(21)17-9-25(22,23)24)7-11-6-5-10-3-1-2-4-12(10)15(11)18/h1-7H,8-9H2,(H,17,21)(H,19,20)(H2,22,23,24)

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InChIKey

InChI 1.03JUZJWGPHICAWME-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
OpenEye OEToolkits 1.9.22-[2-(phosphonomethylcarbamoyl)benzo[g]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5dgm:
Crystal structure of human FPPS in complex with monophosphonate compound 7

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