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4BU : Summary
Code ![](/pdbe/static/images/help.png)
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4BU
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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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(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic 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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C19 H22 N2 O5
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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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358.388 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 |
10.04 |
O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2 |
SMILES
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CACTVS |
3.341 |
N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HHPPMARBWOSMFL-DLBZAZTESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (26 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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2008-03-17
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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4BU : Atoms of Molecule
Total Number of Atoms: 48
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-2.614 |
0.247 |
-0.075 |
2 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-3.145 |
-0.751 |
0.365 |
3 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-4.644 |
-0.804 |
0.512 |
4 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-5.25 |
0.519 |
0.038 |
5 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-6.771 |
0.466 |
0.187 |
6 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-7.316 |
-0.557 |
-0.716 |
7 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-7.358 |
1.809 |
-0.162 |
8 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-7.846 |
1.99 |
-1.253 |
9 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-7.338 |
2.805 |
0.738 |
10 |
N10 |
N |
N10 |
N |
N |
N |
0 |
-2.395 |
-1.814 |
0.717 |
11 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-1.014 |
-1.805 |
0.486 |
12 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-0.361 |
-2.978 |
0.132 |
13 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.001 |
-2.969 |
-0.096 |
14 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
1.717 |
-1.787 |
0.027 |
15 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
1.065 |
-0.614 |
0.38 |
16 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-0.298 |
-0.622 |
0.604 |
17 |
O18 |
O |
O18 |
N |
N |
N |
0 |
3.058 |
-1.778 |
-0.198 |
18 |
C19 |
C |
C19 |
N |
N |
N |
0 |
3.731 |
-0.526 |
-0.053 |
19 |
C20 |
C |
C20 |
S |
N |
N |
0 |
5.222 |
-0.712 |
-0.344 |
20 |
O21 |
O |
O21 |
N |
N |
N |
0 |
5.398 |
-1.08 |
-1.713 |
21 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
5.952 |
0.578 |
-0.072 |
22 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
5.927 |
1.596 |
-1.007 |
23 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
6.596 |
2.779 |
-0.758 |
24 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
7.291 |
2.945 |
0.426 |
25 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
7.315 |
1.927 |
1.361 |
26 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
6.642 |
0.745 |
1.114 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.04 |
-1.621 |
-0.091 |
28 |
H7A |
H |
H7A |
N |
N |
N |
0 |
-4.901 |
-0.967 |
1.558 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.854 |
1.336 |
0.641 |
30 |
H6A |
H |
H6A |
N |
N |
N |
0 |
-4.993 |
0.682 |
-1.008 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-7.027 |
0.214 |
1.217 |
32 |
HN5 |
H |
HN5 |
N |
N |
N |
0 |
-7.093 |
-0.346 |
-1.677 |
33 |
HN5A |
H |
HN5A |
N |
N |
N |
0 |
-6.988 |
-1.476 |
-0.461 |
34 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-7.726 |
3.648 |
0.468 |
35 |
HN10 |
H |
HN10 |
N |
N |
N |
0 |
-2.813 |
-2.586 |
1.131 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.918 |
-3.899 |
0.036 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.509 |
-3.881 |
-0.371 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.623 |
0.306 |
0.476 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.805 |
0.292 |
0.874 |
40 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.312 |
0.196 |
-0.754 |
41 |
H19A |
H |
H19A |
N |
N |
N |
0 |
3.603 |
-0.16 |
0.965 |
42 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.622 |
-1.498 |
0.298 |
43 |
HO21 |
H |
HO21 |
N |
N |
N |
0 |
5.064 |
-0.426 |
-2.342 |
44 |
H24 |
H |
H24 |
N |
N |
N |
0 |
5.385 |
1.467 |
-1.932 |
45 |
H25 |
H |
H25 |
N |
N |
N |
0 |
6.578 |
3.575 |
-1.489 |
46 |
H26 |
H |
H26 |
N |
N |
N |
0 |
7.814 |
3.869 |
0.62 |
47 |
H27 |
H |
H27 |
N |
N |
N |
0 |
7.857 |
2.056 |
2.286 |
48 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.657 |
-0.048 |
1.846 |
4BU : Chemical Bonds
Total Number of Bonds: 49
4BU : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
4BU |
3chs ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725597240889) |
Bound ligand
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1 |
1 |
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