![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
BOU : Summary
Code ![](/pdbe/static/images/help.png)
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BOU
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic
acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H22 N2 O6 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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442.485 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O |
SMILES
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CACTVS |
3.370 |
CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC1(C(NC(S1)C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C |
Canonical SMILES
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CACTVS |
3.370 |
CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H22N2O6S/c1-22(2)17(21(29)30)24-19(31-22)16(11-25)23-18(26)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20(27)28/h3-11,16-17,19,24H,1-2H3,(H,23,26)(H,27,28)(H,29,30)/t16-,17+,19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RFZQTRAFQUXQJP-ZIFCJYIRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2011-06-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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BOU : Atoms of Molecule
Total Number of Atoms: 53
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-3.13 |
0.858 |
-0.985 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-4.883 |
0.417 |
-0.658 |
3 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-4.781 |
-0.91 |
0.118 |
4 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-3.402 |
-1.393 |
0.241 |
5 |
C3 |
C |
C3 |
R |
N |
N |
0 |
-2.444 |
-0.255 |
0.311 |
6 |
C4 |
C |
C4 |
R |
N |
N |
0 |
-1.025 |
-0.705 |
-0.043 |
7 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-1.01 |
-1.262 |
-1.443 |
8 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.311 |
-0.755 |
-2.287 |
9 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-5.559 |
1.493 |
0.195 |
10 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-5.642 |
0.217 |
-1.971 |
11 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-5.348 |
-0.711 |
1.499 |
12 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-6.677 |
-0.732 |
1.689 |
13 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-4.608 |
-0.532 |
2.437 |
14 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-0.115 |
0.44 |
0.037 |
15 |
C9 |
C |
C9 |
N |
N |
N |
0 |
1.198 |
0.242 |
0.269 |
16 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.627 |
-0.887 |
0.411 |
17 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
2.116 |
1.396 |
0.35 |
18 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
1.629 |
2.692 |
0.187 |
19 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
2.491 |
3.768 |
0.263 |
20 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
3.841 |
3.569 |
0.5 |
21 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
4.341 |
2.292 |
0.664 |
22 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
3.487 |
1.195 |
0.597 |
23 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
4.017 |
-0.175 |
0.778 |
24 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
4.547 |
-0.564 |
2.006 |
25 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
5.041 |
-1.843 |
2.17 |
26 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
5.015 |
-2.746 |
1.121 |
27 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
4.494 |
-2.379 |
-0.103 |
28 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
3.984 |
-1.094 |
-0.287 |
29 |
C22 |
C |
C22 |
N |
N |
N |
0 |
3.42 |
-0.699 |
-1.592 |
30 |
O5 |
O |
O5 |
N |
N |
N |
0 |
3.391 |
-1.582 |
-2.609 |
31 |
O6 |
O |
O6 |
N |
N |
N |
0 |
2.982 |
0.424 |
-1.749 |
32 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.373 |
-1.666 |
-0.399 |
33 |
HN4 |
H |
HN4 |
N |
N |
N |
0 |
-3.302 |
-2.0 |
1.041 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.47 |
0.221 |
1.292 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.703 |
-1.475 |
0.658 |
36 |
HO8 |
H |
HO8 |
N |
N |
N |
0 |
-1.624 |
-2.115 |
-1.692 |
37 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-5.55 |
2.441 |
-0.342 |
38 |
H9A |
H |
H9A |
N |
N |
N |
0 |
-6.589 |
1.2 |
0.4 |
39 |
H9B |
H |
H9B |
N |
N |
N |
0 |
-5.019 |
1.603 |
1.136 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.161 |
-0.569 |
-2.553 |
41 |
H10A |
H |
H10A |
N |
N |
N |
0 |
-6.672 |
-0.068 |
-1.755 |
42 |
H10B |
H |
H10B |
N |
N |
N |
0 |
-5.635 |
1.147 |
-2.54 |
43 |
HO12 |
H |
HO12 |
N |
N |
N |
0 |
-6.994 |
-0.6 |
2.592 |
44 |
HN14 |
H |
HN14 |
N |
N |
N |
0 |
-0.457 |
1.34 |
-0.076 |
45 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.395 |
2.145 |
0.849 |
46 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.578 |
2.855 |
0.001 |
47 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.111 |
4.77 |
0.137 |
48 |
H20 |
H |
H20 |
N |
N |
N |
0 |
4.506 |
4.417 |
0.558 |
49 |
H24 |
H |
H24 |
N |
N |
N |
0 |
4.572 |
0.135 |
2.829 |
50 |
H25 |
H |
H25 |
N |
N |
N |
0 |
5.452 |
-2.141 |
3.124 |
51 |
H26 |
H |
H26 |
N |
N |
N |
0 |
5.405 |
-3.743 |
1.261 |
52 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.477 |
-3.089 |
-0.917 |
53 |
HO30 |
H |
HO30 |
N |
N |
N |
0 |
3.011 |
-1.277 |
-3.444 |
BOU : Chemical Bonds
Total Number of Bonds: 55
BOU : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
BOU |
3q7z ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724177443219) |
Bound ligand
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2 |
1 |
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