NH1

3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE

Created:	2003-03-26
Last modified:	2011-06-04

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1 entries where NH1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	75
Aromatic Bond Count	12

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Chemical Component Summary
Name	3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE
Systematic Name (OpenEye OEToolkits)	(6S)-3-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5H-pyran-2-one
Formula	C₂₉ H₃₇ N O₄ S
Molecular Weight	495.673
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C)(C)C)C)CCc4ccc(O)cc4
SMILES	CACTVS	3.341	Cc1cc(SC2=C(O)C[C](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c(cc1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
Canonical SMILES	CACTVS	3.341	Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c(cc1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
InChI	InChI	1.03	InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKey	InChI	1.03	ZEBFKFGJWHOOST-LJAQVGFWSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB04298
Name	3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One
Groups	experimental
Synonyms	3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Genome polyprotein	MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682