Chemical Components in the PDB

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L8N : Summary

Code

L8N

One-letter code

X

Molecule name

phenyl-(4-sulfamoylphenoxy)phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 phenyl-(4-sulfamoylphenoxy)phosphinic acid

Formula

C12 H12 N O5 P S

Formal charge

0

Molecular weight

313.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)P(=O)(O)Oc2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)P(=O)(O)Oc2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H12NO5PS/c13-20(16,17)12-8-6-10(7-9-12)18-19(14,15)11-4-2-1-3-5-11/h1-9H,(H,14,15)(H2,13,16,17)

IUPAC InChI key

HADGOFIYAKWMTA-UHFFFAOYSA-N
L8N

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-29

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned



L8N : Atoms of Molecule

Total Number of Atoms: 32
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 2.997 0.267 -0.096
2 N1 N N1 N N N 0 4.991 -1.456 0.698
3 O1 O O1 N N N 0 5.244 -0.009 -1.286
4 C2 C C2 N Y N 0 2.34 -0.127 -1.247
5 O2 O O2 N N N 0 5.189 0.984 1.007
6 C3 C C3 N Y N 0 0.973 0.042 -1.355
7 O3 O O3 N N N 0 -1.085 0.775 -0.412
8 C4 C C4 N Y N 0 0.26 0.608 -0.308
9 C5 C C5 N Y N 0 0.922 1.002 0.846
10 C6 C C6 N Y N 0 2.289 0.831 0.949
11 C7 C C7 N Y N 0 -3.71 -0.072 0.059
12 C8 C C8 N Y N 0 -4.113 1.201 -0.299
13 C9 C C9 N Y N 0 -5.46 1.511 -0.347
14 C10 C C10 N Y N 0 -6.402 0.548 -0.038
15 C11 C C11 N Y N 0 -5.999 -0.725 0.319
16 C12 C C12 N Y N 0 -4.652 -1.035 0.368
17 S1 S S1 N N N 0 4.74 0.044 0.042
18 P1 P P1 N N N 0 -1.943 -0.481 0.116
19 O5 O O4 N N N 0 -1.554 -0.794 1.509
20 O4 O O5 N N N 0 -1.658 -1.758 -0.822
21 H1 H H1 N N N 0 5.793 -1.954 0.475
22 H2 H H2 N N N 0 4.337 -1.836 1.305
23 H3 H H3 N N N 0 2.895 -0.567 -2.062
24 H4 H H4 N N N 0 0.46 -0.265 -2.255
25 H5 H H5 N N N 0 0.369 1.442 1.662
26 H6 H H6 N N N 0 2.804 1.134 1.849
27 H7 H H7 N N N 0 -3.377 1.953 -0.54
28 H8 H H8 N N N 0 -5.775 2.506 -0.626
29 H9 H H9 N N N 0 -7.454 0.791 -0.075
30 H10 H H10 N N N 0 -6.735 -1.477 0.56
31 H11 H H11 N N N 0 -4.337 -2.03 0.643
32 H12 H H12 N N N 0 -1.89 -1.624 -1.751



L8N : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.38 N Y
2 C9 C8 C C sing 1.38 N Y
3 C10 C11 C C sing 1.38 N Y
4 C8 C7 C C doub 1.38 N Y
5 C11 C12 C C doub 1.38 N Y
6 C7 C12 C C sing 1.38 N Y
7 C7 P1 C P sing 1.81 N N
8 O5 P1 O P doub 1.48 N N
9 P1 O3 P O sing 1.61 N N
10 P1 O4 P O sing 1.61 N N
11 O3 C4 O C sing 1.36 N N
12 C3 C4 C C doub 1.39 N Y
13 C3 C2 C C sing 1.38 N Y
14 C4 C5 C C sing 1.39 N Y
15 C2 C1 C C doub 1.38 N Y
16 C5 C6 C C doub 1.38 N Y
17 C1 C6 C C sing 1.38 N Y
18 C1 S1 C S sing 1.76 N N
19 O1 S1 O S doub 1.42 N N
20 S1 O2 S O doub 1.42 N N
21 S1 N1 S N sing 1.66 N N
22 N1 H1 N H sing 0.97 N N
23 N1 H2 N H sing 0.97 N N
24 C2 H3 C H sing 1.08 N N
25 C3 H4 C H sing 1.08 N N
26 C5 H5 C H sing 1.08 N N
27 C6 H6 C H sing 1.08 N N
28 C8 H7 C H sing 1.08 N N
29 C9 H8 C H sing 1.08 N N
30 C10 H9 C H sing 1.08 N N
31 C11 H10 C H sing 1.08 N N
32 C12 H11 C H sing 1.08 N N
33 O4 H12 O H sing 0.97 N N



L8N : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
L8N 6sds Open in New Window Bound ligand 1 1
L8N 6sdt Open in New Window Bound ligand 1 1