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R78 : Summary
Code
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R78
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One-letter code
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X
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Molecule name
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4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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Systematic names
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Formula
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C28 H39 N7 O3
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Formal charge
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0
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Molecular weight
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521.654 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)N(C4CCCC4)C5CC)C |
SMILES
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CACTVS |
3.341 |
CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C |
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IUPAC InChI | InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 |
IUPAC InChI key | XQVVPGYIWAGRNI-JOCHJYFZSA-N |
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wwPDB Information |
Atom count
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77 (38 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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2007-12-18
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Last modified at
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2011-06-04
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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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