Chemical Components in the PDB

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5ZG : Summary

Code

5ZG

One-letter code

X

Molecule name

ethyl-4-methylbenzylphosphonate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethoxy-[(4-methylphenyl)methyl]phosphinic acid

Formula

C10 H15 O3 P

Formal charge

0

Molecular weight

214.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCO[P](O)(=O)Cc1ccc(C)cc1
SMILES OpenEye OEToolkits 2.0.7 CCOP(=O)(Cc1ccc(cc1)C)O
Canonical SMILES CACTVS 3.385 CCO[P](O)(=O)Cc1ccc(C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOP(=O)(Cc1ccc(cc1)C)O

IUPAC InChI

InChI=1S/C10H15O3P/c1-3-13-14(11,12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,11,12)

IUPAC InChI key

UGYWRBROZXWBSU-UHFFFAOYSA-N
5ZG

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-21

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned



5ZG : 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 Y N 0 1.182 -0.06 -0.773
2 C2 C C2 N Y N 0 1.86 1.135 -0.626
3 C3 C C3 N Y N 0 3.161 1.14 -0.158
4 C4 C C4 N Y N 0 3.783 -0.052 0.163
5 C5 C C5 N Y N 0 3.105 -1.247 0.017
6 C6 C C6 N Y N 0 1.805 -1.252 -0.452
7 C7 C C7 N N N 0 -0.238 -0.064 -1.277
8 C8 C C8 N N N 0 5.202 -0.047 0.673
9 C9 C C9 N N N 0 -4.027 -0.108 0.486
10 C10 C C10 N N N 0 -5.31 -0.241 -0.337
11 P P P1 N N N 0 -1.384 0.069 0.134
12 O1 O O1 N N N 0 -2.9 -0.067 -0.391
13 O2 O O2 N N N 0 -1.191 1.498 0.849
14 O3 O O3 N N N 0 -1.1 -1.011 1.104
15 H1 H H1 N N N 0 1.373 2.066 -0.877
16 H2 H H2 N N N 0 3.691 2.074 -0.044
17 H3 H H3 N N N 0 3.592 -2.178 0.268
18 H4 H H4 N N N 0 1.276 -2.186 -0.567
19 H5 H H5 N N N 0 -0.388 0.782 -1.948
20 H6 H H6 N N N 0 -0.43 -0.993 -1.815
21 H7 H H7 N N N 0 5.197 0.033 1.76
22 H8 H H8 N N N 0 5.696 -0.973 0.379
23 H12 H H12 N N N 0 -5.402 0.614 -1.007
24 H9 H H9 N N N 0 5.738 0.802 0.248
25 H10 H H10 N N N 0 -4.065 0.81 1.072
26 H11 H H11 N N N 0 -3.935 -0.963 1.156
27 H13 H H13 N N N 0 -5.272 -1.16 -0.923
28 H14 H H14 N N N 0 -6.17 -0.272 0.332
29 H15 H H15 N N N 0 -1.361 2.254 0.271



5ZG : 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 O3 P O P doub 1.48 N N
2 O2 P O P sing 1.61 N N
3 P O1 P O sing 1.61 N N
4 P C7 P C sing 1.82 N N
5 C9 O1 C O sing 1.43 N N
6 C9 C10 C C sing 1.53 N N
7 C7 C1 C C sing 1.51 N N
8 C2 C1 C C doub 1.38 N Y
9 C2 C3 C C sing 1.38 N Y
10 C1 C6 C C sing 1.38 N Y
11 C3 C4 C C doub 1.38 N Y
12 C6 C5 C C doub 1.38 N Y
13 C4 C5 C C sing 1.38 N Y
14 C4 C8 C C sing 1.51 N N
15 C2 H1 C H sing 1.08 N N
16 C3 H2 C H sing 1.08 N N
17 C5 H3 C H sing 1.08 N N
18 C6 H4 C H sing 1.08 N N
19 C7 H5 C H sing 1.09 N N
20 C7 H6 C H sing 1.09 N N
21 C8 H7 C H sing 1.09 N N
22 C8 H8 C H sing 1.09 N N
23 C8 H9 C H sing 1.09 N N
24 C9 H10 C H sing 1.09 N N
25 C9 H11 C H sing 1.09 N N
26 C10 H12 C H sing 1.09 N N
27 C10 H13 C H sing 1.09 N N
28 C10 H14 C H sing 1.09 N N
29 O2 H15 O H sing 0.97 N N



5ZG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5ZG 7p85 Open in New Window Bound ligand 1 1