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LUD : Summary
Code ![](/pdbe/static/images/help.png)
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LUD
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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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N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic 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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C20 H21 N7 O7
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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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471.423 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 |
N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N |
SMILES
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CACTVS |
3.385 |
NC1=NC2=C(N3[CH](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2=O)C(=O)NC(=N4)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C(N3C2=O)C(=O)NC(=N4)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JSNFRYBHBVDHSG-NEPJUHHUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (34 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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2019-03-14
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-22
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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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LUD : Atoms of Molecule
Total Number of Atoms: 55
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
7.346 |
0.426 |
-0.629 |
2 |
C2 |
C |
C1 |
N |
N |
N |
0 |
5.083 |
0.436 |
0.02 |
3 |
N3 |
N |
N2 |
N |
N |
N |
0 |
6.403 |
-1.562 |
0.241 |
4 |
C4 |
C |
C2 |
N |
N |
N |
0 |
5.202 |
-2.382 |
0.462 |
5 |
N5 |
N |
N3 |
N |
N |
N |
0 |
-4.361 |
-0.43 |
-0.303 |
6 |
C6 |
C |
C3 |
N |
N |
N |
0 |
2.685 |
-0.065 |
0.435 |
7 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
0.55 |
-1.221 |
0.604 |
8 |
C9 |
C |
C5 |
N |
Y |
N |
0 |
-1.531 |
-0.218 |
-0.037 |
9 |
N |
N |
N4 |
N |
N |
N |
0 |
8.357 |
2.333 |
-1.471 |
10 |
C |
C |
C6 |
N |
N |
N |
0 |
7.253 |
1.695 |
-0.966 |
11 |
O |
O |
O1 |
N |
N |
N |
0 |
2.215 |
1.004 |
0.095 |
12 |
O6 |
O |
O2 |
N |
N |
N |
0 |
3.94 |
2.391 |
-0.208 |
13 |
C19 |
C |
C7 |
N |
N |
N |
0 |
4.99 |
1.781 |
-0.336 |
14 |
N6 |
N |
N5 |
N |
N |
N |
0 |
6.093 |
2.392 |
-0.827 |
15 |
N2 |
N |
N6 |
N |
N |
N |
0 |
3.993 |
-0.291 |
0.534 |
16 |
N4 |
N |
N7 |
N |
N |
N |
0 |
1.934 |
-1.135 |
0.747 |
17 |
C5 |
C |
C8 |
N |
N |
N |
0 |
2.808 |
-2.202 |
1.266 |
18 |
C3 |
C |
C9 |
R |
N |
N |
0 |
4.201 |
-1.557 |
1.279 |
19 |
C1 |
C |
C10 |
N |
N |
N |
0 |
6.295 |
-0.234 |
-0.132 |
20 |
C12 |
C |
C11 |
N |
Y |
N |
0 |
-0.114 |
-2.387 |
0.971 |
21 |
C11 |
C |
C12 |
N |
Y |
N |
0 |
-1.481 |
-2.474 |
0.836 |
22 |
C10 |
C |
C13 |
N |
Y |
N |
0 |
-2.202 |
-1.388 |
0.33 |
23 |
C8 |
C |
C14 |
N |
Y |
N |
0 |
-0.164 |
-0.139 |
0.101 |
24 |
C13 |
C |
C15 |
N |
N |
N |
0 |
-3.668 |
-1.477 |
0.185 |
25 |
O1 |
O |
O3 |
N |
N |
N |
0 |
-4.25 |
-2.496 |
0.505 |
26 |
C14 |
C |
C16 |
S |
N |
N |
0 |
-5.817 |
-0.518 |
-0.447 |
27 |
C18 |
C |
C17 |
N |
N |
N |
0 |
-6.152 |
-1.168 |
-1.764 |
28 |
O5 |
O |
O4 |
N |
N |
N |
0 |
-5.267 |
-1.522 |
-2.506 |
29 |
O4 |
O |
O5 |
N |
N |
N |
0 |
-7.435 |
-1.355 |
-2.113 |
30 |
C15 |
C |
C18 |
N |
N |
N |
0 |
-6.42 |
0.887 |
-0.404 |
31 |
C16 |
C |
C19 |
N |
N |
N |
0 |
-6.187 |
1.5 |
0.979 |
32 |
C17 |
C |
C20 |
N |
N |
N |
0 |
-6.78 |
2.885 |
1.021 |
33 |
O3 |
O |
O6 |
N |
N |
N |
0 |
-6.695 |
3.617 |
2.143 |
34 |
O2 |
O |
O7 |
N |
N |
N |
0 |
-7.333 |
3.335 |
0.046 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.759 |
-2.651 |
-0.498 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.468 |
-3.285 |
1.01 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.897 |
0.383 |
-0.558 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.086 |
0.622 |
-0.428 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
9.191 |
1.85 |
-1.577 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
8.303 |
3.268 |
-1.724 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.056 |
3.328 |
-1.079 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.508 |
-2.486 |
2.274 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.79 |
-3.067 |
0.603 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.565 |
-1.374 |
2.29 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.444 |
-3.226 |
1.361 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.996 |
-3.379 |
1.12 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.354 |
0.767 |
-0.179 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-6.227 |
-1.115 |
0.368 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-7.601 |
-1.776 |
-2.968 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-5.945 |
1.51 |
-1.162 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-7.49 |
0.83 |
-0.6 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.661 |
0.878 |
1.737 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.116 |
1.558 |
1.175 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-7.091 |
4.499 |
2.122 |
55 |
H1 |
H |
H1 |
N |
N |
N |
0 |
7.281 |
-1.957 |
0.359 |
LUD : Chemical Bonds
Total Number of Bonds: 58
LUD : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LUD |
6ecq ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724106588316) |
Bound ligand
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1 |
1 |
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