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DVD : Summary
Code ![](/pdbe/static/images/help.png)
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DVD
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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-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-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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C27 H25 N7 O3 S
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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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527.597 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 |
C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C |
SMILES
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CACTVS |
3.385 |
CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CO)NC(=O)c5cc6ccccc6s5)C1 |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CO)NC(=O)c5cc6ccccc6s5)C1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OVVJBKJSJVGGOF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (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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2017-11-09
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Last modified at ![](/pdbe/static/images/help.png)
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2018-11-02
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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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