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X4F : Summary
Code ![](/pdbe/static/images/help.png)
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X4F
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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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(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
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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 H26 N6 O
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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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366.46 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 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CNCC4O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4O)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SMVTWEKPNPYGQX-DLBZAZTESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (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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2023-05-31
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Last modified at ![](/pdbe/static/images/help.png)
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2024-03-15
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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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