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- ChemComp-BD7: N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: BD7
NameName: N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide

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Chemical information

Composition
Formula: C33H36N6O7 / Number of atoms: 82 / Formula weight: 628.675 / Formal charge: 0
Others

3hxd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HXD
History
Create componentJun 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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(NO)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)Cc3ccccc3)Cc4ccc(O)cc4
CACTVS 3.341CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[nH]cnc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NO)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C33H36N6O7/c1-39(32(43)28(18-25-19-34-21-35-25)37-33(44)46-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)31(42)36-27(30(41)38-45)16-23-12-14-26(40)15-13-23/h2-15,19,21,27-29,40,45H,16-18,20H2,1H3,(H,34,35)(H,36,42)(H,37,44)(H,38,41)/t27-,28-,29-/m0/s1

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InChIKey

InChI 1.03SEPJJYNYJOZSET-AWCRTANDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-methyl-amino]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3hxd:
Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 9)

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