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- ChemComp-HAL: N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPH... -

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Basic information

EntryDatabase: PDB chemical components / ID: HAL
NameName: N-{[2-({[1-(4-carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine

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Chemical information

Composition
Formula: C23H29N2O7P / Number of atoms: 62 / Formula weight: 476.459 / Formal charge: 0
Others

1mj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HAL / Model coordinates PDB-ID: 1MJ7
History
Create componentAug 29, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / 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 10.04O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2
CACTVS 3.341OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1

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InChIKey

InChI 1.03DKQZZKSBRCTCQU-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide
OpenEye OEToolkits 1.5.05-[[(1S)-1-[hydroxy-[2-oxo-2-(phenethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 3 items

PDB-1mh5:
The Structure Of The Complex Of The Fab Fragment Of The Esterolytic Antibody MS6-164 and A Transition-State Analog

PDB-1mj7:
Crystal Structure Of The Complex Of The Fab fragment of Esterolytic Antibody MS5-393 and A Transition-State Analog

PDB-1mjj:
HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX OF THE FAB FRAGMENT OF ESTEROLYTIC ANTIBODY MS6-12 AND A TRANSITION-STATE ANALOG

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