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OWJ : Summary
Code
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OWJ
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One-letter code
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X
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Molecule name
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(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
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Systematic names
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Formula
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C32 H32 N6 O3
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Formal charge
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0
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Molecular weight
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548.635 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C=N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(N)nc5N |
SMILES
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CACTVS |
3.385 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5cc(C)cc(C)c5)c1OC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1)C2c3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1)[C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C |
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IUPAC InChI | InChI=1S/C32H32N6O3/c1-19-11-20(2)13-24(12-19)29-26-8-6-5-7-23(26)18-36-38(29)28(39)10-9-22-14-21(16-27(40-3)30(22)41-4)15-25-17-35-32(34)37-31(25)33/h5-14,16-18,29H,15H2,1-4H3,(H4,33,34,35,37)/b10-9+/t29-/m0/s1 |
IUPAC InChI key | YJNMFIWPSJEFDR-MOGHOSLNSA-N |
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wwPDB Information |
Atom count
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73 (41 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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2019-07-12
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Last modified at
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2020-06-12
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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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