Chemical Components in the PDB

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I4D : Summary

Code

I4D

One-letter code

X

Molecule name

D-MYO-INOSITOL-4-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate
OpenEye OEToolkits 1.9.2 [(2R,3S,5S,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] dihydrogen phosphate

Formula

C6 H13 O9 P

Formal charge

0

Molecular weight

260.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1

IUPAC InChI key

INAPMGSXUVUWAF-CNWJWELYSA-N
I4D

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



I4D : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 2.854 -0.212 0.424
2 C2 C C2 S N N 0 1.998 -1.449 0.148
3 C3 C C3 S N N 0 0.615 -1.262 0.775
4 C4 C C4 N N N 0 -0.058 -0.03 0.167
5 C5 C C5 R N N 0 0.798 1.207 0.443
6 C6 C C6 S N N 0 2.181 1.021 -0.184
7 H1 H H1 N N N 0 2.959 -0.075 1.501
8 H2 H H2 N N N 0 2.478 -2.327 0.581
9 H3 H H3 N N N 0 0.719 -1.125 1.851
10 H4 H H4 N N N 0 -0.162 -0.167 -0.909
11 H41 H H41 N N N 0 -2.995 -2.041 -0.093
12 H43 H H43 N N N 0 -4.81 0.494 0.399
13 H5 H H5 N N N 0 0.658 3.181 0.012
14 H6 H H6 N N N 0 2.077 0.884 -1.26
15 HA H HA N N N 0 0.902 1.344 1.52
16 HB H HB N N N 0 3.874 2.128 -0.295
17 HC H HC N N N 0 0.182 -3.238 0.875
18 HD H HD N N N 0 2.701 -1.753 -1.727
19 HE H HE N N N 0 4.632 -1.15 0.178
20 O1 O O1 N N N 0 4.146 -0.386 -0.161
21 O2 O O2 N N N 0 1.861 -1.628 -1.263
22 O3 O O3 N N N 0 -0.185 -2.418 0.517
23 O4 O O4 N N N 0 -1.35 0.145 0.752
24 O41 O O41 N N N 0 -2.927 -1.332 -0.747
25 O42 O O42 N N N 0 -2.622 1.134 -1.191
26 O43 O O43 N N N 0 -3.955 0.485 0.851
27 O5 O O5 N N N 0 0.169 2.358 -0.125
28 O6 O O6 N N N 0 2.981 2.176 0.074
29 P4 P P4 N N N 0 -2.711 0.13 -0.107



I4D : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C5 O C sing 1.43 N N
2 C5 C6 C C sing 1.53 N N
3 C5 C4 C C sing 1.53 N N
4 C6 O6 C O sing 1.43 N N
5 C6 C1 C C sing 1.53 N N
6 C4 O4 C O sing 1.43 N N
7 C4 C3 C C sing 1.53 N N
8 O4 P4 O P sing 1.61 N N
9 P4 O43 P O sing 1.61 N N
10 P4 O42 P O doub 1.48 N N
11 P4 O41 P O sing 1.61 N N
12 C3 O3 C O sing 1.43 N N
13 C3 C2 C C sing 1.53 N N
14 C2 O2 C O sing 1.43 N N
15 C2 C1 C C sing 1.53 N N
16 C1 O1 C O sing 1.43 N N
17 O5 H5 O H sing 0.97 N N
18 C5 HA C H sing 1.09 N N
19 C6 H6 C H sing 1.09 N N
20 C4 H4 C H sing 1.09 N N
21 O6 HB O H sing 0.97 N N
22 C1 H1 C H sing 1.09 N N
23 C3 H3 C H sing 1.09 N N
24 O43 H43 O H sing 0.97 N N
25 O41 H41 O H sing 0.97 N N
26 O3 HC O H sing 0.97 N N
27 C2 H2 C H sing 1.09 N N
28 O2 HD O H sing 0.97 N N
29 O1 HE O H sing 0.97 N N



I4D : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
I4D 4a6h Open in New Window Bound ligand 3 1
I4D 4a6k Open in New Window Bound ligand 3 1