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FY9 : Summary
Code ![](/pdbe/static/images/help.png)
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FY9
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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,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
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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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C26 H32 N2 O5 S
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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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484.608 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 |
C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RNBZGRMVKCFVJP-LOSJGSFVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (34 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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2020-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2020-11-27
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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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