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A1ALR : Summary
Code ![](/pdbe/static/images/help.png)
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A1ALR
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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-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-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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C22 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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451.545 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 |
Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25N7O2S/c1-13(2)20(15-5-4-14-6-7-26-32(30,31)19(14)8-15)28-22-17-9-18(16-10-25-29(3)11-16)27-21(17)23-12-24-22/h4-5,8-13,20,26H,6-7H2,1-3H3,(H2,23,24,27,28)/t20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QVUKXGBFXJCECS-FQEVSTJZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (32 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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2024-04-09
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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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