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PAI : Summary

Code

PAI

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 1-deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-mannitol
OpenEye OEToolkits 1.5.0 [2,2-dihydroxyethyl-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid

Formula

C9 H23 N O13 P2

Formal charge

0

Molecular weight

415.225 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

ATILYNKCRYHYEP-SQEXRHODSA-N
PAI

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned