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- ChemComp-T19: PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METH... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: T19
NameName: phenylmethylenecarboxy-(methyleneamino-formyl-diphenylmethyl)methy-pro-boroval

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Chemical information

Composition
Formula: C32H34BN3O6 / Number of atoms: 76 / Formula weight: 567.44 / Formal charge: 0
Others

1aix

PHQ

00O

PYC

B2V

Type: peptide-like / PDB classification: HETAIN / Three letter code: T19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AIX / Subcomponent: PHQ, 00O, PYC, B2V
History
Create componentJul 8, 1999
Modify subcomponent listFeb 22, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listApr 2, 2012
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 12.01O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)NC(B(O)O)C(C)C
CACTVS 3.370CC(C)[CH](NC(=O)c1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B(C(C(C)C)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O
OpenEye OEToolkits 1.7.0B([C@H](C(C)C)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O

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InChI

InChI 1.03InChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1

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InChIKey

InChI 1.03HDJOUHBCHJHXKC-WDYNHAJCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-1-{[(1-{N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-2-methylpropyl]boronic acid
OpenEye OEToolkits 1.7.0[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrol-2-yl]carbonylamino]-2-methyl-propyl]boronic acid

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PDB entries

Showing all 1 items

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

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