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NBW : Summary
Code ![](/pdbe/static/images/help.png)
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NBW
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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},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-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 H30 N8 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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450.537 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 |
CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H30N8O2/c1-23(9-10-23)33-20-19-17(5-6-18(26-19)21(32)29(2)3)27-22(28-20)25-15-13-24-31(14-15)16-7-11-30(4)12-8-16/h5-6,13-14,16H,7-12H2,1-4H3,(H,25,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LBHMENCKRXLUJV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (33 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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2019-11-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-23
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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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