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- ChemComp-PP7: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-AS... -

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Basic information

EntryDatabase: PDB chemical components / ID: PP7
NameName: methyl cyclo[(2S)-2-[[(1R)-1-(N-(L-N-(3-methylbutanoyl)valyl-L-aspartyl)amino)-3-methylbutyl]hydroxyphosphinyloxy]-3-(3-aminomethyl)phenylpropanoate

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Chemical information

Composition
Formula: C30H47N4O9P / Number of atoms: 91 / Formula weight: 638.689 / Formal charge: 0
Others

1bxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP7 / Model coordinates PDB-ID: 1BXO
History
Create componentAug 23, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C
CACTVS 3.341COC(=O)[CH]1Cc2cccc(CNC(=O)C[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(=O)N[CH](CC(C)C)[P](O)(=O)O1)c2
OpenEye OEToolkits 1.5.0CC(C)CC1NC(=O)C(CC(=O)NCc2cccc(c2)CC(OP1(=O)O)C(=O)OC)NC(=O)C(C(C)C)NC(=O)CC(C)C

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](O)(=O)O1)c2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCc2cccc(c2)C[C@H](O[P@]1(=O)O)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C

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InChI

InChI 1.03InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1

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InChIKey

InChI 1.03BOYAGOIPWLIWCX-IDJLGEMNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (6S,9R,10R,12S)-10-hydroxy-6-{[N-(3-methylbutanoyl)-L-valyl]amino}-9-(2-methylpropyl)-4,7-dioxo-11-oxa-3,8-diaza-10-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-12-carboxylate 10-oxide
OpenEye OEToolkits 1.5.0methyl (3S,5R,6R,9S)-5-hydroxy-9-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-6-(2-methylpropyl)-5,8,11-trioxo-4-oxa-7,12-diaza-5$l^{5}-phosphabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-3-carboxylate

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PDB entries

Showing all 1 items

PDB-1bxo:
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE

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