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KH5 : Summary
Code ![](/pdbe/static/images/help.png)
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KH5
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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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1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-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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C28 H30 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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482.577 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 |
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2ccc(cc2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2ccc(cc2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H30N6O2/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HKYCPTFBXARDTR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (36 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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2019-05-21
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-03
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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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