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15G : Summary
Code
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15G
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One-letter code
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X
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Molecule name
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2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
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Systematic names
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Formula
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C20 H17 F2 N3 O3
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Formal charge
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0
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Molecular weight
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385.364 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F |
SMILES
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CACTVS |
3.370 |
COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F |
Canonical SMILES
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CACTVS |
3.370 |
COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F |
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IUPAC InChI | InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26) |
IUPAC InChI key | GMIKNOQZLHKCFH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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45 (28 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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2012-10-11
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Last modified at
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2012-11-16
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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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