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28M : Summary
Code
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28M
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One-letter code
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X
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Molecule name
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N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
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Systematic names
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Formula
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C25 H32 N4 O4 S
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Formal charge
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0
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Molecular weight
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484.611 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC=CC=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C |
SMILES
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CACTVS |
3.385 |
COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[CH](CN[S](C)(=O)=O)C4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CCC(C3)CNS(=O)(=O)C)C4=CC=CNC4=O |
Canonical SMILES
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CACTVS |
3.385 |
COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S](C)(=O)=O)C4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CC[C@@H](C3)CNS(=O)(=O)C)C4=CC=CNC4=O |
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IUPAC InChI | InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1 |
IUPAC InChI key | QFGZCAFYEYRDGG-MRXNPFEDSA-N |
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wwPDB Information |
Atom count
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66 (34 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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2013-09-10
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Last modified at
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2014-05-02
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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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