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- ChemComp-FM8: [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylm... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM8
NameName: [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid

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Chemical information

Composition
Formula: C19H19Cl2N4O5P / Number of atoms: 50 / Formula weight: 485.258 / Formal charge: 0
Others

3zi0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FM8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZI0
History
Create componentJan 2, 2013
Initial releaseOct 9, 2013
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 12.01Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
CACTVS 3.370ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Cn2cncn2)C(=O)N(CCC(c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Cn2cncn2)C(=O)N(CC[C@@H](c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1

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InChIKey

InChI 1.03CGKYBZFXVQNZBL-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
OpenEye OEToolkits 1.7.6[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]carbonyl-amino]propyl]phosphonic acid

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PDB entries

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PDB-3zi0:
Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue

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