TA9

9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide

Created:	2010-06-30
Last modified:	2011-06-04

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1 entries where TA9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	5
Bond Count	53
Aromatic Bond Count	13

2D diagram of TA9

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Chemical Component Summary
Name	9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide
Systematic Name (OpenEye OEToolkits)	9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide
Formula	C₂₁ H₂₂ N₂ O₅
Molecular Weight	382.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3c4ccccc4c2cccc(C(=O)NCC1NC(C(O)C(O)C1O)C)c23
SMILES	CACTVS	3.352	C[CH]1N[CH](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.6.1	CC1C(C(C(C(N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O
Canonical SMILES	CACTVS	3.352	C[C@@H]1N[C@H](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.6.1	C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O
InChI	InChI	1.03	InChI=1S/C21H22N2O5/c1-10-17(24)20(27)19(26)15(23-10)9-22-21(28)14-8-4-7-12-11-5-2-3-6-13(11)18(25)16(12)14/h2-8,10,15,17,19-20,23-24,26-27H,9H2,1H3,(H,22,28)/t10-,15+,17+,19+,20+/m0/s1
InChIKey	InChI	1.03	NQPIYVRYYGVNCF-KOOFZGQNSA-N

Related Resource References

Resource Name	Reference
PubChem	11025362

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.