PM4

S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE

Created:	2005-12-19
Last modified:	2024-09-27

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1 entries where PM4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	0

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Chemical Component Summary
Name	S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE
Systematic Name (OpenEye OEToolkits)	[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid
Formula	C₁₇ H₃₃ N₂ O₇ P S
Molecular Weight	440.492
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCC
SMILES	CACTVS	3.385	CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
SMILES	OpenEye OEToolkits	1.7.5	CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
InChI	InChI	1.03	InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	RXYQLYCKZTXHTF-HNNXBMFYSA-N

Drug Info: DrugBank

DrugBank ID	DB08404
Name	S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE
Groups	experimental
Synonyms	S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Acyl carrier protein	MSTIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEE...	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