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1UI : Summary
Code ![](/pdbe/static/images/help.png)
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1UI
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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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4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-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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C28 H26 F N5 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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499.536 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 |
COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC(C4=O)(C#N)C5CC5 |
Canonical SMILES
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CACTVS |
3.385 |
COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C#N)C5CC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RXELMDABJFGOHE-MUUNZHRXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (37 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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2021-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2022-07-01
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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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