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A1IE5 : Summary
Code ![](/pdbe/static/images/help.png)
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A1IE5
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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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2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-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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C20 H22 N4 O3
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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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366.414 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCNC(=O)O4)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@@]4(CCNC(=O)O4)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H22N4O3/c1-12-10-16(24-17(22-12)13-6-7-13)18(25)23-15-5-3-4-14(11-15)20(2)8-9-21-19(26)27-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,26)(H,23,25)/t20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GEVKVDLYMGMTDW-FQEVSTJZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (27 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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2024-06-18
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Last modified at ![](/pdbe/static/images/help.png)
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2024-07-26
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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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