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0XH : Summary
Code ![](/pdbe/static/images/help.png)
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0XH
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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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2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
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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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C16 H12 Cl2 F N3 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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368.19 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 |
O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F |
SMILES
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CACTVS |
3.370 |
F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3F)Cl |
Canonical SMILES
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CACTVS |
3.370 |
F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)[C@H]3C[C@H]3F)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H12Cl2FN3O2/c17-10-2-1-3-11(18)14(10)16(24)21-8-4-5-20-13(6-8)22-15(23)9-7-12(9)19/h1-6,9,12H,7H2,(H2,20,21,22,23,24)/t9-,12+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RBNYBLHXBHWSCZ-JOYOIKCWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (24 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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2012-08-28
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Last modified at ![](/pdbe/static/images/help.png)
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2013-05-24
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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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