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A1AOB : Summary
Code ![](/pdbe/static/images/help.png)
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A1AOB
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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-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-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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C25 H32 N6 O3 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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496.625 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 |
CN1CCC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CCN(C5)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@@H]5CCN(C5)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H32N6O3S/c1-15(2)22(17-7-6-16-5-4-10-35(33,34)21(16)11-17)30-24-19-12-20(29-23(19)26-14-27-24)25(32)28-18-8-9-31(3)13-18/h6-7,11-12,14-15,18,22H,4-5,8-10,13H2,1-3H3,(H,28,32)(H2,26,27,29,30)/t18-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QEVYAPKJBMOYGR-XMSQKQJNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (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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2024-04-18
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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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