Chemical Components in the PDB

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2ZC : Summary

Code

2ZC

One-letter code

S

Molecule name

O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine

Systematic names

ProgramVersionName
ACDLabs 12.01 O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[4-(2-azanylethyl)phenyl]sulfonyloxy-propanoic acid

Formula

C11 H16 N2 O5 S

Formal charge

0

Molecular weight

288.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)COS(=O)(=O)c1ccc(cc1)CCN
SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](=O)(=O)OC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCN)S(=O)(=O)OCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](=O)(=O)OC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCN)S(=O)(=O)OC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H16N2O5S/c12-6-5-8-1-3-9(4-2-8)19(16,17)18-7-10(13)11(14)15/h1-4,10H,5-7,12-13H2,(H,14,15)/t10-/m0/s1

IUPAC InChI key

GYATUUIUJIKHFE-JTQLQIEISA-N
2ZC

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2014-05-01

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned



2ZC : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 4.521 -0.239 -0.74
2 CA C CA S N N 0 3.368 0.67 -0.679
3 CB C CB N N N 0 2.262 0.035 0.166
4 OG O OG N N N 0 1.781 -1.142 -0.486
5 SD S SD N N N 0 0.672 -1.86 0.27
6 OD2 O OD2 N N N 0 0.459 -3.092 -0.405
7 OD1 O OD1 N N N 0 1.007 -1.776 1.648
8 C C C N N N 0 3.79 1.975 -0.054
9 O O O N N N 0 4.792 2.026 0.62
10 O1 O O1 N N Y 0 3.054 3.081 -0.248
11 H1 H H1 N N N 0 5.24 0.129 -1.345
12 H2 H H2 N N Y 0 4.885 -0.424 0.183
13 H4 H H4 N N N 0 2.996 0.853 -1.687
14 H5 H H5 N N N 0 2.66 -0.23 1.146
15 H6 H H6 N N N 0 1.444 0.744 0.285
16 H9 H H9 N N N 0 3.365 3.894 0.173
17 C1 C C1 N Y N 0 -0.8 -0.915 0.057
18 C2 C C2 N Y N 0 -1.64 -1.174 -1.01
19 C3 C C3 N Y N 0 -2.795 -0.433 -1.176
20 C4 C C4 N Y N 0 -3.109 0.568 -0.276
21 C5 C C5 N Y N 0 -2.27 0.827 0.791
22 C6 C C6 N Y N 0 -1.117 0.083 0.96
23 C7 C C7 N N N 0 -4.368 1.377 -0.459
24 C8 C C8 N N N 0 -5.522 0.699 0.283
25 N1 N N1 N N N 0 -6.748 1.487 0.105
26 H3 H H3 N N N 0 -1.394 -1.956 -1.713
27 H7 H H7 N N N 0 -3.45 -0.635 -2.01
28 H8 H H8 N N N 0 -2.516 1.609 1.494
29 H10 H H10 N N N 0 -0.461 0.285 1.794
30 H11 H H11 N N N 0 -4.217 2.379 -0.057
31 H12 H H12 N N N 0 -4.607 1.443 -1.52
32 H13 H H13 N N N 0 -5.673 -0.303 -0.119
33 H14 H H14 N N N 0 -5.283 0.633 1.344
34 H15 H H15 N N N 0 -7.526 1.06 0.586
35 H16 H H16 N N N 0 -6.614 2.44 0.41



2ZC : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C CA C C sing 1.51 N N
3 N CA N C sing 1.47 N N
4 CA CB C C sing 1.53 N N
5 OG CB O C sing 1.43 N N
6 OG SD O S sing 1.52 N N
7 SD OD2 S O doub 1.42 N N
8 SD OD1 S O doub 1.42 N N
9 C O1 C O sing 1.34 N N
10 N H1 N H sing 1.01 N N
11 N H2 N H sing 1.01 N N
12 CA H4 C H sing 1.09 N N
13 CB H5 C H sing 1.09 N N
14 CB H6 C H sing 1.09 N N
15 O1 H9 O H sing 0.97 N N
16 SD C1 S C sing 1.76 N N
17 C1 C2 C C sing 1.38 N Y
18 C2 C3 C C doub 1.38 N Y
19 C3 C4 C C sing 1.38 N Y
20 C4 C5 C C doub 1.38 N Y
21 C5 C6 C C sing 1.38 N Y
22 C6 C1 C C doub 1.38 N Y
23 C4 C7 C C sing 1.51 N N
24 C7 C8 C C sing 1.53 N N
25 C8 N1 C N sing 1.47 N N
26 C2 H3 C H sing 1.08 N N
27 C3 H7 C H sing 1.08 N N
28 C5 H8 C H sing 1.08 N N
29 C6 H10 C H sing 1.08 N N
30 C7 H11 C H sing 1.09 N N
31 C7 H12 C H sing 1.09 N N
32 C8 H13 C H sing 1.09 N N
33 C8 H14 C H sing 1.09 N N
34 N1 H15 N H sing 1.01 N N
35 N1 H16 N H sing 1.01 N N



2ZC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2ZC 4q82 Open in New Window Polymer component 2 1