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- ChemComp-T10: [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: T10
NameName: [1-(1-benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester

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Chemical information

Composition
Formula: C27H28N2O5 / Number of atoms: 62 / Formula weight: 460.522 / Formal charge: 0
Others

1me4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T10 / Model coordinates PDB-ID: 1ME4
History
Create componentAug 14, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

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InChIKey

InChI 1.03OACUXIVGLLCILS-ZEQRLZLVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenyl-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1me4:
High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)

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