Chemical Components in the PDB

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XID : Summary

Code

XID

One-letter code

X

Molecule name

(1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
OpenEye OEToolkits 2.0.7 [(1~{S},2~{R},3~{R},4~{S},5~{R},6~{R})-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H16 O18 P4

Formal charge

0

Molecular weight

500.075 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(O)OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
SMILES CACTVS 3.385 O[CH]1[CH](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 2.0.7 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](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 2.0.7 [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m1/s1

IUPAC InChI key

MRVYFOANPDTYBY-DSMIOISRSA-N
XID

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-02

Last modified at

2023-11-10

Status

Released

Obsoleted

Not Assigned