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- ChemComp-HJ5: [(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJ5
NameName: [(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium

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Chemical information

Composition
Formula: C24H32N3O4P / Number of atoms: 64 / Formula weight: 457.502 / Formal charge: 2
Others

6q4r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q4R
History
Create componentDec 7, 2018
Other modificationDec 10, 2018
Initial releaseApr 10, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O
OpenEye OEToolkits 2.0.6C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O
OpenEye OEToolkits 2.0.6C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]

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InChI

InChI 1.03InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1

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InChIKey

InChI 1.03QCPJTEUURKCRNT-BHIFYINESA-P

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PDB entries

Showing all 1 items

PDB-6q4r:
High-resolution crystal structure of ERAP1 with bound phosphinic transition-state analogue inhibitor

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