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89B : Summary
Code
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89B
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One-letter code
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X
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Molecule name
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N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
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Systematic names
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Formula
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C34 H35 F N4 O6
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Formal charge
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0
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Molecular weight
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614.663 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@@H]([C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CNC(=O)[C@H]([C@@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O |
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IUPAC InChI | InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26+,27-,30-/m0/s1 |
IUPAC InChI key | RXCWWLZLSPDOKP-SNJIXJEUSA-N |
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wwPDB Information |
Atom count
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80 (45 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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2021-11-30
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Last modified at
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2023-05-26
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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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