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- ChemComp-T42: MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: T42
NameName: morpholino-diphenylalanine-methoxypropylboronic acid

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Chemical information

Composition
Formula: C30H39BN4O7 / Number of atoms: 81 / Formula weight: 578.464 / Formal charge: 0
Others

1ai8

01J

PYC

01L

Type: peptide-like / PDB classification: HETAIN / Three letter code: T42 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AI8 / Subcomponent: 01J, PYC, 01L
History
Create componentJul 8, 1999
Modify subcomponent listFeb 22, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
CACTVS 3.370COCCC[CH](NC(=O)c1cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O

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SMILES CANONICAL

CACTVS 3.370COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O)O

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InChI

InChI 1.03InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1

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InChIKey

InChI 1.03DTJORIMAIDQZOF-NSROOHRNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid
OpenEye OEToolkits 1.7.0[(1R)-1-[[1-[(2R)-2-[[(S)-hydroxy(morpholin-4-yl)methyl]amino]-3,3-diphenyl-propanoyl]pyrrol-2-yl]carbonylamino]-4-methoxy-butyl]boronic acid

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PDB entries

Showing all 1 items

PDB-1ai8:
HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG

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