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31I : Summary
Code
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31I
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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-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en
-1-one
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Systematic names
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Formula
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C27 H30 N6 O3
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Formal charge
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0
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Molecular weight
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486.566 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C(C)C |
SMILES
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CACTVS |
3.370 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3C(C)C)c1OC |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
Canonical SMILES
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CACTVS |
3.370 |
COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C(C)C)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
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IUPAC InChI | InChI=1S/C27H30N6O3/c1-16(2)24-21-8-6-5-7-19(21)15-31-33(24)23(34)10-9-18-11-17(13-22(35-3)25(18)36-4)12-20-14-30-27(29)32-26(20)28/h5-11,13-16,24H,12H2,1-4H3,(H4,28,29,30,32)/b10-9+/t24-/m0/s1 |
IUPAC InChI key | QGKBSLZXGYTSQX-GTCGAKFVSA-N |
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wwPDB Information |
Atom count
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66 (36 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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2012-04-17
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Last modified at
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2020-06-17
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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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