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- ChemComp-DI2: AC-(D)PHE-PRO-BOROLYS-OH -

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Basic information

EntryDatabase: PDB chemical components / ID: DI2
NameName: ac-(D)phe-pro-borolys-oh

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Chemical information

Composition
Formula: C21H33BN4O5 / Number of atoms: 64 / Formula weight: 432.322 / Formal charge: 0
Others

1lhd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DI2 / Model coordinates PDB-ID: 1LHD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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(NC(B(O)O)CCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCN)B(O)O
OpenEye OEToolkits 1.5.0B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O

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InChI

InChI 1.03InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1

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InChIKey

InChI 1.03UCQIHCRMWNRFNP-QYZOEREBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-D-phenylalanyl-N-[(1R)-5-amino-1-(dihydroxyboranyl)pentyl]-L-prolinamide
OpenEye OEToolkits 1.5.0[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-amino-pentyl]boronic acid

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PDB entries

Showing all 1 items

PDB-1lhd:
HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROLYS-OH

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