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2V1 : Summary
Code
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2V1
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One-letter code
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X
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Molecule name
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4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
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Systematic names
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Formula
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C31 H28 N6 O5 S
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Formal charge
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0
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Molecular weight
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596.656 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6 |
SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6 |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6 |
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IUPAC InChI | InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38) |
IUPAC InChI key | LFFYDKBUCGOOED-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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71 (43 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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2014-02-19
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Last modified at
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2014-05-09
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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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