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7GI : Summary
Code
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7GI
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One-letter code
|
X
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Molecule name
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Repotrectinib
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Synonyms
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TPX-0005
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Systematic names
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Not Assigned
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Formula
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C18 H18 F N5 O2
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Formal charge
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0
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Molecular weight
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355.366 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)F)C |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H]1CNC(=O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)C |
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IUPAC InChI | InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 |
IUPAC InChI key | FIKPXCOQUIZNHB-WDEREUQCSA-N |
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wwPDB Information |
Atom count
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44 (26 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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2021-10-01
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Last modified at
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2021-10-08
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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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