PAI

{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID

Created:	2000-12-01
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where PAI is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	[2,2-dihydroxyethyl-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid
Formula	C₉ H₂₃ N O₁₃ P₂
Molecular Weight	415.225
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC(O)C(O)C(O)C(O)CN(CC(O)O)CP(=O)(O)O
SMILES	CACTVS	3.341	OC(O)CN(C[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O
Canonical SMILES	CACTVS	3.341	OC(O)CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[N@](CC(O)O)CP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1
InChIKey	InChI	1.03	ATILYNKCRYHYEP-SQEXRHODSA-N

Drug Info: DrugBank

DrugBank ID	DB02433
Name	{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid
Groups	experimental
Synonyms	{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
2-dehydro-3-deoxyphosphooctonate aldolase	MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGI...	unknown
2-dehydro-3-deoxyphosphooctonate aldolase	MEKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRS...	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