P76

N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide

Created:	2010-10-20
Last modified:	2011-06-04

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1 entries where P76 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	12

2D diagram of P76

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Chemical Component Summary
Name	N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxo-butan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
Formula	C₂₄ H₂₇ N₃ O₄
Molecular Weight	421.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NO)C(O)C)N3CCC(c2ccc(C#Cc1ccccc1)cc2)CC3
SMILES	CACTVS	3.370	C[CH](O)[CH](NC(=O)N1CC[CH](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O
Canonical SMILES	CACTVS	3.370	C[C@@H](O)[C@H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@H]([C@@H](C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O
InChI	InChI	1.03	InChI=1S/C24H27N3O4/c1-17(28)22(23(29)26-31)25-24(30)27-15-13-21(14-16-27)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21-22,28,31H,13-16H2,1H3,(H,25,30)(H,26,29)/t17-,22+/m1/s1
InChIKey	InChI	1.03	SRSVRACVPWREJZ-VGSWGCGISA-N

Related Resource References

Resource Name	Reference
PubChem	45107817

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