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2V2 : Summary
Code
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2V2
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One-letter code
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X
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Molecule name
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1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
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Systematic names
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Formula
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C27 H29 N5 O3
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Formal charge
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0
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Molecular weight
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471.551 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C |
SMILES
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CACTVS |
3.385 |
CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C |
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IUPAC InChI | InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35) |
IUPAC InChI key | MCCQXDYJMDEUOT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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64 (35 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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