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KK8 : Summary
Code ![](/pdbe/static/images/help.png)
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KK8
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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-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-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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C22 H18 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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382.418 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 |
N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O |
SMILES
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CACTVS |
3.385 |
O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SZZKJPNBENKCOL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (29 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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2018-07-13
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-14
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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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