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TBK : Summary
Code ![](/pdbe/static/images/help.png)
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TBK
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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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~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
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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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C32 H42 N6 O5 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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622.778 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 |
C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5 |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WGMNFJAFXXXRLZ-SVBPBHIXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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86 (44 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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2020-12-20
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Last modified at ![](/pdbe/static/images/help.png)
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2021-02-26
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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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