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- ChemComp-PP6: METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: PP6
NameName: methyl[cyclo-7[(2R)-((N-valyl)amino)-2-(hydroxyl-(1S)-1-methyloxycarbonyl-2-phenylethoxy)phosphinyloxy-ethyl]-1-naphthaleneacetamide]

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Chemical information

Composition
Formula: C29H32N2O7P / Number of atoms: 71 / Formula weight: 551.547 / Formal charge: -1
Others

2wea

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP6 / Model coordinates PDB-ID: 2WEA
History
Create componentJul 8, 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 10.04O=C(OC)C(OP([O-])(=O)C3NC(=O)C(NC(=O)Cc1c2c(ccc1)ccc(c2)C3)C(C)C)Cc4ccccc4
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH]2Cc3ccc4cccc(CC(=O)N[CH](C(C)C)C(=O)N2)c4c3
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)NC(Cc2ccc3cccc(c3c2)CC(=O)N1)P(=O)([O-])OC(Cc4ccccc4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@@H]2Cc3ccc4cccc(CC(=O)N[C@@H](C(C)C)C(=O)N2)c4c3
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc3cccc(c3c2)CC(=O)N1)[P@@](=O)([O-])O[C@@H](Cc4ccccc4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C29H33N2O7P/c1-18(2)27-28(33)31-26(39(35,36)38-24(29(34)37-3)15-19-8-5-4-6-9-19)16-20-12-13-21-10-7-11-22(23(21)14-20)17-25(32)30-27/h4-14,18,24,26-27H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/p-1/t24-,26+,27-/m0/s1

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InChIKey

InChI 1.03BJANYCOFDSBOJK-OIKPOIBNSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-benzyl-2-methoxy-2-oxoethyl [(4S,7R)-4-(1-methylethyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydro-9,11-etheno-3,6-benzodiazacyclododecin-7-yl]phosphonate

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PDB entries

Showing all 2 items

PDB-2wea:
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT

PDB-2wed:
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE MACROCYCLIC INHIBITOR:METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT

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