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Y2I : Summary
Code ![](/pdbe/static/images/help.png)
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Y2I
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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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N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
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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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C30 H36 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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512.646 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 |
CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1 |
SMILES
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CACTVS |
3.385 |
C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IVASDCDNDJPYPH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (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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2023-11-14
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Last modified at ![](/pdbe/static/images/help.png)
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2024-03-29
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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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