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JE9 : Summary
Code ![](/pdbe/static/images/help.png)
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JE9
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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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3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
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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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C27 H26 F N5 O5
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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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519.524 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 |
CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UMURGYUDULFAPH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (38 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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2021-05-26
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Last modified at ![](/pdbe/static/images/help.png)
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2022-02-11
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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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