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- ChemComp-X32: N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L... -

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Basic information

EntryDatabase: PDB chemical components / ID: X32
NameName: N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine

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Chemical information

Composition
Formula: C24H32N3O7P / Number of atoms: 67 / Formula weight: 505.501 / Formal charge: 0
Others

4d9w

PHQ

PGL

LEU

PHE

Type: peptide-like / PDB classification: HETAIN / Three letter code: X32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D9W / Subcomponent: PHQ, PGL, LEU, PHE
History
Create componentJan 18, 2012
Initial releaseJan 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2
CACTVS 3.370CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C24H32N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1

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InChIKey

InChI 1.03LSBJYKCMZGPGPG-SFTDATJTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4d9w:
Thermolysin In Complex With UBTLN32

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