Chemical Components in the PDB

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LZ2 : Summary

Code

LZ2

One-letter code

X

Molecule name

5-hydroxynaphthalene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 5-hydroxynaphthalene-1-sulfonamide
OpenEye OEToolkits 1.5.0 5-hydroxynaphthalene-1-sulfonamide

Formula

C10 H9 N O3 S

Formal charge

0

Molecular weight

223.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cccc2c1cccc2O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc2c(O)cccc12
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2S(=O)(=O)N)c(c1)O
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc2c(O)cccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2S(=O)(=O)N)c(c1)O

IUPAC InChI

InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)

IUPAC InChI key

NFVBVKHGDDDCEA-UHFFFAOYSA-N
LZ2

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LZ2 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 26.507 7.694 60.176
2 S2 S S2 N N N 0 26.368 8.503 61.554
3 O3 O O3 N N N 0 27.094 9.737 61.406
4 O4 O O4 N N N 0 24.973 8.545 61.891
5 C5 C C5 N Y N 0 27.184 7.576 62.815
6 C6 C C6 N Y N 0 28.195 8.206 63.532
7 C7 C C7 N Y N 0 28.879 7.525 64.512
8 C8 C C8 N Y N 0 28.563 6.207 64.796
9 C9 C C9 N Y N 0 27.549 5.541 64.097
10 C10 C C10 N Y N 0 27.216 4.199 64.362
11 O11 O O11 N N N 0 27.902 3.538 65.327
12 C12 C C12 N Y N 0 26.206 3.571 63.651
13 C13 C C13 N Y N 0 25.524 4.255 62.663
14 C14 C C14 N Y N 0 25.843 5.569 62.376
15 C15 C C15 N Y N 0 26.851 6.239 63.081
16 H1N1 H 1H1N N N N 0 26.536 8.339 59.412
17 H1N2 H 2H1N N N N 0 27.349 7.155 60.189
18 H6 H H6 N N N 0 28.444 9.235 63.319
19 H7 H H7 N N N 0 29.666 8.02 65.062
20 H8 H H8 N N N 0 29.107 5.685 65.569
21 H11 H H11 N N N 0 28.792 3.383 65.034
22 H12 H H12 N N N 0 25.951 2.545 63.87
23 H13 H H13 N N N 0 24.738 3.76 62.112
24 H14 H H14 N N N 0 25.306 6.088 61.595



LZ2 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 S2 N S sing 1.6 N N
2 S2 O3 S O doub 1.44 N N
3 S2 O4 S O doub 1.44 N N
4 S2 C5 S C sing 1.77 N N
5 C5 C6 C C sing 1.39 N Y
6 C5 C15 C C doub 1.4 N Y
7 C6 C7 C C doub 1.38 N Y
8 C7 C8 C C sing 1.38 N Y
9 C8 C9 C C doub 1.4 N Y
10 C9 C10 C C sing 1.41 N Y
11 C9 C15 C C sing 1.42 N Y
12 C10 O11 C O sing 1.36 N N
13 C10 C12 C C doub 1.39 N Y
14 C12 C13 C C sing 1.38 N Y
15 C13 C14 C C doub 1.38 N Y
16 C14 C15 C C sing 1.4 N Y
17 N1 H1N1 N H sing 1.0 N N
18 N1 H1N2 N H sing 1.0 N N
19 C6 H6 C H sing 1.08 N N
20 C7 H7 C H sing 1.08 N N
21 C8 H8 C H sing 1.08 N N
22 O11 H11 O H sing 0.95 N N
23 C12 H12 C H sing 1.08 N N
24 C13 H13 C H sing 1.08 N N
25 C14 H14 C H sing 1.08 N N



LZ2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
LZ2 2vth Open in New Window Bound ligand 1 1
LZ2 6ttf Open in New Window Bound ligand 4 1