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8GV : Summary
Code
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8GV
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One-letter code
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X
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Molecule name
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6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
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Systematic names
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Formula
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C24 H28 N6 O3
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Formal charge
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0
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Molecular weight
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448.518 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1cn(c(n1)c2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=O)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5CN(CCO5)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC[C@@H]5CN(CCO5)C |
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IUPAC InChI | InChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1 |
IUPAC InChI key | NRGCVZHEQBOONX-IBGZPJMESA-N |
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wwPDB Information |
Atom count
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61 (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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2017-02-05
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Last modified at
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2017-06-02
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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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