Chemical Components in the PDB

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NZ3 : Summary

Code

NZ3

One-letter code

X

Molecule name

N-(methylsulfonyl)-N-phenyl-D-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(methylsulfonyl)-N-phenyl-D-alanine
OpenEye OEToolkits 1.7.6 (2R)-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-/m1/s1

IUPAC InChI key

RIWCJTAAIOCFTR-MRVPVSSYSA-N
NZ3

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



NZ3 : 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 0.604 -1.468 -2.008
2 C02 C C02 R N N 0 1.162 -1.021 -0.655
3 C03 C C03 N N N 0 0.999 -2.134 0.348
4 O04 O O04 N N N 0 1.584 -3.322 0.132
5 O05 O O05 N N N 0 0.341 -1.957 1.346
6 N06 N N06 N N N 0 0.433 0.163 -0.193
7 C07 C C07 N Y N 0 -0.961 0.133 -0.1
8 C08 C C08 N Y N 0 -1.736 0.146 -1.253
9 C09 C C09 N Y N 0 -3.113 0.116 -1.157
10 C10 C C10 N Y N 0 -3.721 0.072 0.085
11 C11 C C11 N Y N 0 -2.952 0.058 1.234
12 C12 C C12 N Y N 0 -1.574 0.083 1.145
13 S13 S S13 N N N 0 1.26 1.537 0.219
14 C14 C C14 N N N 0 1.297 2.517 -1.307
15 O15 O O15 N N N 0 0.438 2.163 1.194
16 O16 O O16 N N N 0 2.564 1.076 0.546
17 H1 H H1 N N N 0 1.158 -2.338 -2.359
18 H2 H H2 N N N 0 -0.449 -1.726 -1.9
19 H3 H H3 N N N 0 0.707 -0.657 -2.729
20 H4 H H4 N N N 0 2.219 -0.778 -0.76
21 H5 H H5 N N N 0 1.451 -4.006 0.804
22 H6 H H6 N N N 0 -1.262 0.181 -2.222
23 H7 H H7 N N N 0 -3.717 0.127 -2.053
24 H8 H H8 N N N 0 -4.798 0.048 0.157
25 H9 H H9 N N N 0 -3.43 0.023 2.202
26 H10 H H10 N N N 0 -0.975 0.072 2.043
27 H11 H H11 N N N 0 0.289 2.862 -1.542
28 H12 H H12 N N N 0 1.952 3.378 -1.171
29 H13 H H13 N N N 0 1.67 1.902 -2.126



NZ3 : 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 C01 C02 C C sing 1.53 N N
2 C02 N06 C N sing 1.47 N N
3 C02 C03 C C sing 1.51 N N
4 O05 C03 O C doub 1.21 N N
5 O15 S13 O S doub 1.42 N N
6 O16 S13 O S doub 1.42 N N
7 C12 C11 C C doub 1.38 N Y
8 C12 C07 C C sing 1.39 N Y
9 N06 S13 N S sing 1.66 N N
10 N06 C07 N C sing 1.4 N N
11 C03 O04 C O sing 1.34 N N
12 S13 C14 S C sing 1.81 N N
13 C11 C10 C C sing 1.38 N Y
14 C07 C08 C C doub 1.39 N Y
15 C10 C09 C C doub 1.38 N Y
16 C08 C09 C C sing 1.38 N Y
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



NZ3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NZ3 4kzb Open in New Window Bound ligand 2 1