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HU5 : Summary
Code
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HU5
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One-letter code
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X
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Molecule name
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(1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET
HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE
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Synonyms
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Boceprevir
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Systematic names
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Formula
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C27 H45 N5 O5
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Formal charge
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0
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Molecular weight
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519.677 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C |
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IUPAC InChI | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1 |
IUPAC InChI key | LHHCSNFAOIFYRV-ZYNAIFEFSA-N |
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wwPDB Information |
Atom count
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82 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-01-09
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Last modified at
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2020-10-22
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Status
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Released
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Obsoleted
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Not Assigned
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