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- ChemComp-B3C: benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: B3C
NameName: benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate

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Chemical information

Composition
Formula: C44H51N5O7 / Number of atoms: 107 / Formula weight: 761.905 / Formal charge: 0
Others

3e0p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E0P
History
Create componentAug 5, 2008
Modify aromatic flagJun 4, 2011
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(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6
CACTVS 3.341Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN)C(c5nc6ccccc6o5)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O

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InChI

InChI 1.03InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1

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InChIKey

InChI 1.03TVIIOXGKJUPSLO-XBIDFNDNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2R)-1-[(2S,4R)-2-[[(1S,2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-hydroxy-hexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3e0p:
The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor

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