OPI

PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

Created:	2003-03-28
Last modified:	2011-06-04

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1 entries where OPI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	0

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Chemical Component Summary
Name	PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
Systematic Name (OpenEye OEToolkits)	[(3R)-3-hydroxy-4-[[3-(2-hydroxyethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate
Formula	C₁₆ H₃₀ N₂ O₆
Molecular Weight	346.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCC(=O)NCCO)C(O)C(COC(=O)C(C)(C)C)(C)C
SMILES	CACTVS	3.341	CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCO
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCO)O
Canonical SMILES	CACTVS	3.341	CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O
InChI	InChI	1.03	InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
InChIKey	InChI	1.03	BUEKNBNKVUKNIB-LBPRGKRZSA-N

Drug Info: DrugBank

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

DrugBank ID	DB08328
Name	PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
Groups	experimental
Synonyms	PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

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
Acetyl-CoA acetyltransferase	MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVN...	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