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JI8 : Summary
Code
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JI8
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One-letter code
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X
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Molecule name
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~{N}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{N}3-(2-phenyl-3~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-3,4-dicarboxamide
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Systematic names
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Formula
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C22 H23 N8 O3
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Formal charge
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0
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Molecular weight
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447.47 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1NCC(=C1C(=O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=NCCO5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4=[N](CC(=N4)c5ccccc5)C=C3 |
Canonical SMILES
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CACTVS |
3.385 |
CN1NCC(=C1C(=O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=NCCO5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4=[N](CC(=N4)c5ccccc5)C=C3 |
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IUPAC InChI | InChI=1S/C22H23N8O3/c1-29-19(15(11-25-29)20(31)24-12-18-23-8-10-33-18)21(32)27-17-7-9-30-13-16(26-22(30)28-17)14-5-3-2-4-6-14/h2-7,9,25H,8,10-13H2,1H3,(H,24,31)(H,27,28,32) |
IUPAC InChI key | AVVCXVRZOIOIOX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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56 (33 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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2022-02-01
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Last modified at
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2022-10-07
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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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