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35Q : Summary
Code
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35Q
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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-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
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Systematic names
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Formula
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C29 H32 F3 N5 O3
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Formal charge
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0
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Molecular weight
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555.591 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(c4)CN5CCOCC5 |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(c4)CN5CCOCC5 |
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IUPAC InChI | InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39) |
IUPAC InChI key | DJOVLOYCGXNVPI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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72 (40 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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2014-06-19
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Last modified at
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2015-03-27
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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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