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532 : Summary
Code ![](/pdbe/static/images/help.png)
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532
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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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(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
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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 H16 N4 O 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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348.422 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=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C |
SMILES
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CACTVS |
3.370 |
CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
Canonical SMILES
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CACTVS |
3.370 |
CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AOGBXAFIKRFUPJ-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (25 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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2011-06-03
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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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532 : Atoms of Molecule
Total Number of Atoms: 41
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
2.825 |
3.533 |
1.126 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
2.157 |
2.386 |
0.506 |
3 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.611 |
0.768 |
2.074 |
4 |
S1 |
S |
S1 |
N |
Y |
N |
0 |
3.746 |
-2.78 |
-0.73 |
5 |
C2 |
C |
C2 |
N |
N |
N |
0 |
2.118 |
1.143 |
1.031 |
6 |
N2 |
N |
N2 |
N |
N |
N |
0 |
0.982 |
1.278 |
-1.024 |
7 |
C3 |
C |
C3 |
S |
N |
N |
0 |
1.326 |
0.318 |
0.037 |
8 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.349 |
3.566 |
-1.448 |
9 |
C4 |
C |
C4 |
N |
N |
N |
0 |
1.48 |
2.428 |
-0.688 |
10 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
-4.911 |
0.635 |
-1.688 |
11 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.077 |
-0.229 |
0.68 |
12 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.166 |
-0.946 |
1.859 |
13 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.976 |
-1.452 |
2.454 |
14 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.211 |
-1.242 |
1.875 |
15 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.306 |
-0.519 |
0.687 |
16 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-1.153 |
-0.008 |
0.094 |
17 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-3.63 |
-0.291 |
0.058 |
18 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-4.793 |
-0.795 |
0.648 |
19 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-6.004 |
-0.555 |
0.022 |
20 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-6.025 |
0.171 |
-1.155 |
21 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-3.735 |
0.431 |
-1.129 |
22 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
2.171 |
-0.8 |
-0.516 |
23 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.254 |
-1.071 |
-1.87 |
24 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
3.047 |
-2.095 |
-2.191 |
25 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
2.897 |
-1.603 |
0.264 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.859 |
3.58 |
0.784 |
27 |
H1A |
H |
H1A |
N |
N |
N |
0 |
2.307 |
4.45 |
0.846 |
28 |
H1B |
H |
H1B |
N |
N |
N |
0 |
2.805 |
3.421 |
2.211 |
29 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
1.746 |
4.398 |
-1.148 |
30 |
HN3A |
H |
HN3A |
N |
N |
N |
0 |
0.858 |
3.536 |
-2.284 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.13 |
-1.113 |
2.316 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.901 |
-2.012 |
3.375 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.101 |
-1.637 |
2.34 |
34 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.222 |
0.557 |
-0.824 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.747 |
-1.359 |
1.568 |
36 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.717 |
-0.498 |
-2.612 |
37 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.922 |
-0.93 |
0.449 |
38 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.968 |
0.361 |
-1.645 |
39 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.845 |
0.827 |
-1.595 |
40 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.231 |
-2.448 |
-3.195 |
41 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.954 |
-1.541 |
1.34 |
532 : Chemical Bonds
Total Number of Bonds: 44
532 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
532 |
3s7m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724117667105) |
Bound ligand
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1 |
1 |
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