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A1AMV : Summary
Code ![](/pdbe/static/images/help.png)
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A1AMV
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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-aminopyridin-4-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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C18 H23 N7 O
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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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353.422 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 |
Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)C(=O)NCC)C(C)C |
SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccnc(N)c3)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N)C(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc(N)c3)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H23N7O/c1-4-20-18(26)13-8-12-16(24-13)22-9-23-17(12)25-15(10(2)3)11-5-6-21-14(19)7-11/h5-10,15H,4H2,1-3H3,(H2,19,21)(H,20,26)(H2,22,23,24,25)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MUAFTXQYDRWOBC-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (26 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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