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A1ANI : Summary
Code ![](/pdbe/static/images/help.png)
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A1ANI
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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-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-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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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 |
CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2nc(NC(C)=O)sc2c1)C(C)C |
SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AZJTVWHOYVAUON-SFHVURJKSA-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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2024-04-15
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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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