Chemical Components in the PDB

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5A3 : Summary

Code

5A3

One-letter code

X

Molecule name

Methylenebisphosphonate inositol pentakisphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
OpenEye OEToolkits 1.9.2 [oxidanyl-[(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid

Formula

C7 H21 O26 P7

Formal charge

0

Molecular weight

738.042 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)(O)O
SMILES CACTVS 3.385 O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C(P(=O)(O)O)P(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4+,5+,6-,7+

IUPAC InChI key

IZNCMXVIYGYGJI-AQWRHFAGSA-N
5A3

wwPDB Information

Atom count

61 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned