Chemical Components in the PDB

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NZ2 : Summary

Code

NZ2

One-letter code

X

Molecule name

N-(methylsulfonyl)-N-phenyl-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(methylsulfonyl)-N-phenyl-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-[methylsulfonyl(phenyl)amino]propanoic acid

Formula

C10 H13 N O4 S

Formal charge

0

Molecular weight

243.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
SMILES CACTVS 3.370 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 C[C@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C

IUPAC InChI

InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1

IUPAC InChI key

RIWCJTAAIOCFTR-QMMMGPOBSA-N
NZ2

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

2013-06-05

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned



NZ2 : 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 C01 C C01 N N N 0 0.588 -1.574 1.997
2 C02 C C02 S N N 0 1.111 -1.097 0.641
3 C03 C C03 N N N 0 0.835 -2.148 -0.403
4 O04 O O04 N N N 0 1.702 -3.157 -0.584
5 O05 O O05 N N N 0 -0.166 -2.083 -1.076
6 C09 C C09 N Y N 0 -3.142 0.038 1.091
7 N06 N N06 N N N 0 0.438 0.15 0.269
8 C07 C C07 N Y N 0 -0.952 0.177 0.126
9 C08 C C08 N Y N 0 -1.769 0.01 1.236
10 C10 C C10 N Y N 0 -3.704 0.231 -0.157
11 C11 C C11 N Y N 0 -2.892 0.398 -1.265
12 C12 C C12 N Y N 0 -1.519 0.376 -1.127
13 S13 S S13 N N N 0 1.323 1.526 0.018
14 C14 C C14 N N N 0 1.877 1.401 -1.705
15 O15 O O15 N N N 0 0.381 2.58 0.163
16 O16 O O16 N N N 0 2.425 1.401 0.906
17 H1 H H1 N N N 0 0.72 -0.784 2.736
18 H2 H H2 N N N 0 -0.471 -1.819 1.912
19 H3 H H3 N N N 0 1.142 -2.46 2.309
20 H4 H H4 N N N 0 2.185 -0.923 0.707
21 H5 H H5 N N N 0 1.482 -3.807 -1.265
22 H6 H H6 N N N 0 -1.332 -0.142 2.212
23 H7 H H7 N N N 0 -3.779 -0.092 1.954
24 H8 H H8 N N N 0 -4.778 0.252 -0.268
25 H9 H H9 N N N 0 -3.334 0.549 -2.239
26 H10 H H10 N N N 0 -0.886 0.511 -1.991
27 H11 H H11 N N N 0 1.019 1.498 -2.371
28 H12 H H12 N N N 0 2.593 2.195 -1.916
29 H13 H H13 N N N 0 2.351 0.432 -1.864



NZ2 : 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 O05 C03 O C doub 1.21 N N
2 C01 C02 C C sing 1.53 N N
3 C03 O04 C O sing 1.34 N N
4 C03 C02 C C sing 1.51 N N
5 C02 N06 C N sing 1.47 N N
6 N06 C07 N C sing 1.4 N N
7 N06 S13 N S sing 1.66 N N
8 C12 C07 C C doub 1.39 N Y
9 C12 C11 C C sing 1.38 N Y
10 C07 C08 C C sing 1.39 N Y
11 C11 C10 C C doub 1.38 N Y
12 C10 C09 C C sing 1.38 N Y
13 C09 C08 C C doub 1.38 N Y
14 O15 S13 O S doub 1.42 N N
15 S13 C14 S C sing 1.81 N N
16 S13 O16 S O doub 1.42 N N
17 C01 H1 C H sing 1.09 N N
18 C01 H2 C H sing 1.09 N N
19 C01 H3 C H sing 1.09 N N
20 C02 H4 C H sing 1.09 N N
21 O04 H5 O H sing 0.97 N N
22 C08 H6 C H sing 1.08 N N
23 C09 H7 C H sing 1.08 N N
24 C10 H8 C H sing 1.08 N N
25 C11 H9 C H sing 1.08 N N
26 C12 H10 C H sing 1.08 N N
27 C14 H11 C H sing 1.09 N N
28 C14 H12 C H sing 1.09 N N
29 C14 H13 C H sing 1.09 N N



NZ2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NZ2 4kzb Open in New Window Bound ligand 5 1