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OWG : Summary
Code ![](/pdbe/static/images/help.png)
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OWG
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C33 H38 N6 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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614.691 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c5(c(CCC(N1C(c2c(CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc4c(nc(N)nc4)N)cc5OC)OC |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)[CH]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)C2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)[C@@H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)[C@H]2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H38N6O6/c1-41-24-9-6-20(7-10-24)30-25-16-27(43-3)26(42-2)15-22(25)18-37-39(30)29(40)11-8-21-12-19(14-28(44-4)31(21)45-5)13-23-17-36-33(35)38-32(23)34/h6-7,9-10,12,14-17,30,37H,8,11,13,18H2,1-5H3,(H4,34,35,36,38)/t30-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LGRHLMMHEUVVCK-PMERELPUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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83 (45 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-07-12
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-12
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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