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- ChemComp-T16: BOROLOG2 -

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Basic information

EntryDatabase: PDB chemical components / ID: T16
NameName: borolog2

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Chemical information

Composition
Formula: C23H32BBr2N3O6 / Number of atoms: 67 / Formula weight: 617.136 / Formal charge: 0
Others

1a3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T16 / Model coordinates PDB-ID: 1A3E
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
CACTVS 3.341OB(O)[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CCCC=O
OpenEye OEToolkits 1.5.0B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CCCC=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)[C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O
OpenEye OEToolkits 1.5.0B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O

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InChI

InChI 1.03InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1

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InChIKey

InChI 1.03UBBUVYGQLRDKJX-FHWLQOOXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide
OpenEye OEToolkits 1.5.0[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]butyl]boronic acid

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PDB entries

Showing all 1 items

PDB-1a3e:
COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2

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