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- ChemComp-TAA: [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TAA
NameName: [4-(2,2,2-trifluoro-acetylamino)-benzyl]-phosphonic acid mono-[2-(2,2-dichloro-1-hydroxy-ethylamino)-3-hydroxy-1-(4-nitro-phenyl)-propyl] ester

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Chemical information

Composition
Formula: C20H21Cl2F3N3O8P / Number of atoms: 58 / Formula weight: 590.271 / Formal charge: 0
Others

1ct8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TAA / Model coordinates PDB-ID: 1CT8
History
Create componentSep 2, 1999
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)CO)O
CACTVS 3.341OC[CH](N[CH](O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H21Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-18,27,29-30H,9-10H2,(H,26,31)(H,34,35)/t15-,16-,18+/m1/s1

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InChIKey

InChI 1.03PXDSVFRUDNCBRZ-NUJGCVRESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R)-2-{[(1S)-2,2-dichloro-1-hydroxyethyl]amino}-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen (S)-{4-[(trifluoroacetyl)amino]benzyl}phosphonate
OpenEye OEToolkits 1.5.0[(1R,2R)-2-[(2,2-dichloro-1-hydroxy-ethyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-(2,2,2-trifluoroethanoylamino)phenyl]methyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-1ct8:
CATALYTIC ANTIBODY 7C8 COMPLEX

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