Chemical Components in the PDB

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IG2 : Summary

Code

IG2

One-letter code

X

Molecule name

(2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2S,3S)-3-(1H-imidazol-5-yl)-2,3-bis(oxidanyl)propyl] dihydrogen phosphate

Formula

C6 H11 N2 O6 P

Formal charge

0

Molecular weight

238.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC(O)C(O)c1cncn1
SMILES CACTVS 3.385 O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1
SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6-/m0/s1

IUPAC InChI key

HFYBTHCYPKEDQQ-WDSKDSINSA-N
IG2

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-25

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned



IG2 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O4 O O4 N N N 0 -3.661 -1.191 -0.623
2 P6 P P6 N N N 0 -3.393 0.131 -0.013
3 O6 O O6 N N N 0 -4.252 1.258 -0.776
4 O5 O O5 N N N 0 -3.811 0.098 1.541
5 O3 O O3 N N N 0 -1.825 0.473 -0.14
6 C1 C C1 N N N 0 -0.797 -0.394 0.344
7 C2 C C2 S N N 0 0.571 0.231 0.064
8 O2 O O2 N N N 0 0.778 0.311 -1.348
9 C3 C C3 S N N 0 1.665 -0.635 0.692
10 O1 O O1 N N N 0 1.543 -1.977 0.215
11 C4 C C4 N Y N 0 3.017 -0.089 0.313
12 N1 N N1 N Y N 0 3.784 0.773 1.049
13 C6 C C6 N Y N 0 4.913 1.004 0.345
14 N3 N N3 N Y N 0 4.858 0.325 -0.769
15 C5 C C5 N Y N 0 3.706 -0.36 -0.812
16 H1 H H1 N N N 0 -5.208 1.116 -0.741
17 H2 H H2 N N N 0 -3.663 0.933 2.006
18 H3 H H3 N N N 0 -0.919 -0.537 1.418
19 H4 H H4 N N N 0 -0.867 -1.358 -0.161
20 H5 H H5 N N N 0 0.608 1.231 0.494
21 H6 H H6 N N N 0 0.757 -0.545 -1.797
22 H7 H H7 N N N 0 1.56 -0.624 1.776
23 H8 H H8 N N N 0 1.626 -2.063 -0.745
24 H9 H H9 N N N 0 3.559 1.149 1.914
25 H10 H H10 N N N 0 5.727 1.644 0.652
26 H12 H H12 N N N 0 3.385 -1.012 -1.611



IG2 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 P6 O P doub 1.48 N N
2 O5 P6 O P sing 1.61 N N
3 O6 P6 O P sing 1.61 N N
4 P6 O3 P O sing 1.61 N N
5 O3 C1 O C sing 1.43 N N
6 C1 C2 C C sing 1.53 N N
7 O1 C3 O C sing 1.43 N N
8 C2 C3 C C sing 1.53 N N
9 C2 O2 C O sing 1.43 N N
10 C3 C4 C C sing 1.51 N N
11 C4 N1 C N sing 1.37 N Y
12 C4 C5 C C doub 1.35 N Y
13 N1 C6 N C sing 1.35 N Y
14 C5 N3 C N sing 1.34 N Y
15 C6 N3 C N doub 1.31 N Y
16 O6 H1 O H sing 0.97 N N
17 O5 H2 O H sing 0.97 N N
18 C1 H3 C H sing 1.09 N N
19 C1 H4 C H sing 1.09 N N
20 C2 H5 C H sing 1.09 N N
21 O2 H6 O H sing 0.97 N N
22 C3 H7 C H sing 1.09 N N
23 O1 H8 O H sing 0.97 N N
24 N1 H9 N H sing 0.97 N N
25 C6 H10 C H sing 1.08 N N
26 C5 H12 C H sing 1.08 N N



IG2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
IG2 4mu3 Open in New Window Bound ligand 1 1
IG2 8qav Open in New Window Bound ligand 24 1