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N14 : Summary
Code
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N14
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One-letter code
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X
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Molecule name
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5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
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Systematic names
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Formula
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C23 H29 F N8
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Formal charge
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0
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Molecular weight
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436.528 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F |
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IUPAC InChI | InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1 |
IUPAC InChI key | UHCMUGYUWQCODZ-INIZCTEOSA-N |
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wwPDB Information |
Atom count
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61 (32 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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2019-04-29
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Last modified at
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2020-07-24
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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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