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6U3 : Summary
Code ![](/pdbe/static/images/help.png)
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6U3
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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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2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
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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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C28 H32 N4 O7 S
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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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568.641 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)CC(c4ccccc4OC)OC5CCOCC5 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)C[C@@H](c4ccccc4OC)OC5CCOCC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HSRWXLIYNCKHRZ-FQEVSTJZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (40 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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2016-06-23
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Last modified at ![](/pdbe/static/images/help.png)
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2016-07-08
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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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