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ILS : Summary
Code ![](/pdbe/static/images/help.png)
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ILS
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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-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-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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C19 H22 N6 O2
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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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366.417 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(c1cnn(C)c1C(=O)NCCc1nc2ccccc2n1C)N1CCC1 |
SMILES
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CACTVS |
3.385 |
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4 |
Canonical SMILES
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CACTVS |
3.385 |
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N6O2/c1-23-15-7-4-3-6-14(15)22-16(23)8-9-20-18(26)17-13(12-21-24(17)2)19(27)25-10-5-11-25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RDRUHVXSVRSDJK-UHFFFAOYSA-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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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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