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6AJ : Summary
Code
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6AJ
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One-letter code
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X
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Molecule name
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2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
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Systematic names
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Formula
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C21 H21 F N8 O2
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Formal charge
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0
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Molecular weight
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436.442 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O |
SMILES
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CACTVS |
3.385 |
CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O |
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IUPAC InChI | InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1 |
IUPAC InChI key | KMOYVYIQCXEQDG-OAHLLOKOSA-N |
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wwPDB Information |
Atom count
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53 (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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2016-02-26
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Last modified at
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2016-06-03
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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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