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9P4 : Summary
Code
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9P4
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One-letter code
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X
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Molecule name
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7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
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Systematic names
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Formula
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C18 H19 F N4
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Formal charge
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0
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Molecular weight
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310.369 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N |
SMILES
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CACTVS |
3.385 |
Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F |
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IUPAC InChI | InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23) |
IUPAC InChI key | GIUCGMWNASMMOJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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42 (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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2017-05-24
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Last modified at
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2017-08-11
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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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