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A1ANL : Summary
Code ![](/pdbe/static/images/help.png)
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A1ANL
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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-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide
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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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C27 H31 N5 O5 S2
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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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569.696 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 |
OCCNS(=O)(=O)c1ccc(cc1)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)c3ccc(cc3)[S](=O)(=O)NCCO)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)c5ccc(cc5)S(=O)(=O)NCCO |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)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)c5ccc(cc5)S(=O)(=O)NCCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31N5O5S2/c1-17(2)25(20-6-5-19-4-3-13-38(34,35)24(19)14-20)32-27-22-15-23(31-26(22)28-16-29-27)18-7-9-21(10-8-18)39(36,37)30-11-12-33/h5-10,14-17,25,30,33H,3-4,11-13H2,1-2H3,(H2,28,29,31,32)/t25-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VZJNPQLAERMJHF-VWLOTQADSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (39 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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