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1TI : Summary
Code 
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1TI
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One-letter code
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X
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Molecule name
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4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
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Systematic names
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Formula
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C27 H27 F N6 O2
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Formal charge
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0
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Molecular weight
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486.541 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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CACTVS |
3.385 |
Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2 |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C |
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Canonical SMILES
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CACTVS |
3.385 |
Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(C#N)C5(CC5)C |
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IUPAC InChI | InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m0/s1 |
IUPAC InChI key | PFICVJYRZDMEIX-MHZLTWQESA-N |
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wwPDB Information |
Atom count
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63 (36 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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2021-07-08
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Last modified at
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2022-07-01
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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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Protein Data Bank 
