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IZA : Summary
Code
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IZA
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One-letter code
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X
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Molecule name
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2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE
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Systematic names
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Formula
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C18 H16 F N3 O
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Formal charge
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0
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Molecular weight
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309.338 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34 |
SMILES
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CACTVS |
3.341 |
CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3 |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3 |
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IUPAC InChI | InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) |
IUPAC InChI key | VNDWQCSOSCCWIP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (23 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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2005-10-05
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Last modified at
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2021-03-13
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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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