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- ChemComp-CPD: [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-A... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CPD
NameName: [1-(3-dimethylamino-propyl)-3-ethyl-ureido]-[4-(2,2,2-trifluoro-acetylamino)-benzyl]phosphinic acid-2-(2,2-dihydro-acetylamino)-3-hydroxy-1-(4-nitrophenyl)-propyl ester

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Chemical information

Composition
Formula: C28H36Cl2F3N6O8P / Number of atoms: 84 / Formula weight: 743.496 / Formal charge: 0
Others

1hyx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPD / Model coordinates PDB-ID: 1HYX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C
CACTVS 3.341CCNC(=O)N(CCCN(C)C)[P](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCNC(=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(=O)C(Cl)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C28H36Cl2F3N6O8P/c1-4-34-27(43)38(15-5-14-37(2)3)48(46,17-18-6-10-20(11-7-18)35-26(42)28(31,32)33)47-23(22(16-40)36-25(41)24(29)30)19-8-12-21(13-9-19)39(44)45/h6-13,22-24,40H,4-5,14-17H2,1-3H3,(H,34,43)(H,35,42)(H,36,41)/t22-,23+,48+/m1/s1

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InChIKey

InChI 1.03SITLNJAUKLVJOA-CTQJRONWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl (S)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-P-{4-[(trifluoroacetyl)amino]benzyl}phosphonamidoate
OpenEye OEToolkits 1.5.0N-[4-[[[(1S,2R)-2-(2,2-dichloroethanoylamino)-3-hydroxy-1-(4-nitrophenyl)propoxy]-(3-dimethylaminopropyl-(ethylcarbamoyl)amino)phosphoryl]methyl]phenyl]-2,2,2-trifluoro-ethanamide

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PDB entries

Showing all 2 items

PDB-2dqt:
High resolution crystal structure of the complex of the hydrolytic antibody Fab 6D9 and a transition-state analog

PDB-2dqu:
Crystal form II: high resolution crystal structure of the complex of the hydrolytic antibody Fab 6D9 and a transition-state analog

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