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A4J : Summary
Code ![](/pdbe/static/images/help.png)
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A4J
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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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6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
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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 H19 F3 N4 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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372.342 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 |
N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O |
SMILES
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CACTVS |
3.385 |
C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FAXXYODRCHXHTQ-HUBLWGQQSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (26 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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2017-07-05
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Last modified at ![](/pdbe/static/images/help.png)
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2017-09-08
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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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