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EE7 : Summary
Code
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EE7
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One-letter code
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X
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Molecule name
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1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
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Systematic names
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Formula
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C32 H36 F4 N8 O S
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Formal charge
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0
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Molecular weight
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656.74 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F |
SMILES
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CACTVS |
3.385 |
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
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IUPAC InChI | InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40) |
IUPAC InChI key | LEXHBKLOMBAPDX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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82 (46 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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2018-01-03
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Last modified at
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2018-11-23
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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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