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81V : Summary
Code
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81V
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One-letter code
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X
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Molecule name
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N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
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Systematic names
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Formula
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C25 H27 F2 N3 O5
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Formal charge
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0
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Molecular weight
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487.496 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3 |
SMILES
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CACTVS |
3.385 |
C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O |
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IUPAC InChI | InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1 |
IUPAC InChI key | QNQLYOFTAZBSGC-BWKNWUBXSA-N |
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wwPDB Information |
Atom count
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62 (35 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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2016-12-14
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Last modified at
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2017-08-04
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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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