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U64 : Summary
Code
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U64
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One-letter code
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X
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Molecule name
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6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
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Systematic names
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Formula
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C25 H23 F2 N5 O2 S
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Formal charge
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0
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Molecular weight
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495.544 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N |
SMILES
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CACTVS |
3.385 |
C[C]1(N=C(N)S[C]2(C[CH]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5ccc(cn5)C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C2CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(c5ccc(cn5)C#N)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(cn5)C#N)\F |
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IUPAC InChI | InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1 |
IUPAC InChI key | VZHFJCNPAIRJSA-MYMUPAQMSA-N |
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wwPDB Information |
Atom count
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58 (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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2020-04-27
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Last modified at
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2020-05-29
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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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