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A1ANK : Summary
Code ![](/pdbe/static/images/help.png)
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A1ANK
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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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7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
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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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C25 H25 N7 O2 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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487.577 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 |
CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nncn2cc1)c1ccc2CCCS(=O)(=O)c2c1 |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H25N7O2S/c1-15(2)23(18-6-5-16-4-3-9-35(33,34)21(16)10-18)30-25-19-12-20(29-24(19)26-13-27-25)17-7-8-32-14-28-31-22(32)11-17/h5-8,10-15,23H,3-4,9H2,1-2H3,(H2,26,27,29,30)/t23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AFWGYYUKTDLUFR-QHCPKHFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (35 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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2024-04-15
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-10
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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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