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- ChemComp-FM7: [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM7
NameName: [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid

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Chemical information

Composition
Formula: C23H20Cl2F3N2O5P / Number of atoms: 56 / Formula weight: 563.29 / Formal charge: 0
Others

3zhz

Type: non-polymer / PDB classification: HETAIN / Three letter code: FM7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZHZ
History
Create componentDec 30, 2012
Initial releaseOct 9, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
CACTVS 3.385ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1

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InChIKey

InChI 1.03UCTDTGFTTGTERG-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid
OpenEye OEToolkits 1.9.2[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid

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PDB entries

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

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