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J4S : Summary
Code ![](/pdbe/static/images/help.png)
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J4S
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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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(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
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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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C19 H17 F3 N2 O3
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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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378.345 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(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O |
SMILES
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CACTVS |
3.385 |
ONC(=O)[CH](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3 |
Canonical SMILES
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CACTVS |
3.385 |
ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NTFRXTZRHZAHBL-GOSISDBHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (27 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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2018-08-13
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Last modified at ![](/pdbe/static/images/help.png)
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2018-12-21
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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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