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V9T : Summary
Code ![](/pdbe/static/images/help.png)
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V9T
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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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4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
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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 H38 N6 O3
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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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506.64 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 |
CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O)CN4CC5(C4C6CC6)CCC5)O |
Canonical SMILES
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CACTVS |
3.385 |
CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)cc3O)C2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H]4C6CC6)CCC5)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H38N6O3/c1-29-23-13-24(32-18-31-23)33-11-3-10-28(37,17-33)15-30-26(36)21-7-4-19(12-22(21)35)14-34-16-27(8-2-9-27)25(34)20-5-6-20/h4,7,12-13,18,20,25,35,37H,2-3,5-6,8-11,14-17H2,1H3,(H,30,36)(H,29,31,32)/t25-,28+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JWBZACHWPMPYIU-LBNVMWSVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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75 (37 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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2021-05-03
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Last modified at ![](/pdbe/static/images/help.png)
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2021-10-15
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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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