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IJW : Summary
Code ![](/pdbe/static/images/help.png)
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IJW
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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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6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-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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C23 H27 N5 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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421.492 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 |
O=C(NC1CCOC1)c1nc(cnc1OCC1=NC(CN1C)c1ccccc1)C1CC1 |
SMILES
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CACTVS |
3.385 |
CN1C[CH](N=C1COc2ncc(nc2C(=O)N[CH]3CCOC3)C4CC4)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)NC4CCOC4)c5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
CN1C[C@@H](N=C1COc2ncc(nc2C(=O)N[C@@H]3CCOC3)C4CC4)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)N[C@H]4CCOC4)c5ccccc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H27N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11,16-17,19H,7-10,12-14H2,1H3,(H,25,29)/t17?,19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MLECUKPIXKDSAC-WHCXFUJUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (31 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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2022-01-26
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Last modified at ![](/pdbe/static/images/help.png)
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2022-10-07
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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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