PM5

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

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

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1 entries where PM5 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	2
Bond Count	63
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) HEPTANETHIOATE
Systematic Name (OpenEye OEToolkits)	[(3R)-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid
Formula	C₁₈ H₃₅ N₂ O₇ P S
Molecular Weight	454.518
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)CCCCCC
SMILES	CACTVS	3.385	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
SMILES	OpenEye OEToolkits	1.7.5	CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
InChI	InChI	1.03	InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
InChIKey	InChI	1.03	IPSBILXXAVXCDA-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank ID	DB08405
Name	S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
Groups	experimental
Synonyms	S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE

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