![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
338 : Summary
Code ![](/pdbe/static/images/help.png)
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338
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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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2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
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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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C17 H11 N O3
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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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277.274 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 |
n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3 |
SMILES
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CACTVS |
3.341 |
Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JHOZVRGNIYFYHE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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32 (21 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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2004-08-02
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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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338 : Atoms of Molecule
Total Number of Atoms: 32
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
4.943 |
0.101 |
-0.281 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
3.933 |
-0.736 |
-0.724 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.632 |
-0.529 |
-0.295 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.346 |
0.534 |
0.578 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.378 |
1.371 |
1.011 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
4.657 |
1.153 |
0.584 |
7 |
O10 |
O |
O10 |
N |
Y |
N |
0 |
1.457 |
-1.153 |
-0.535 |
8 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.493 |
-0.511 |
0.154 |
9 |
N12 |
N |
N12 |
N |
Y |
N |
0 |
1.01 |
0.493 |
0.818 |
10 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-0.933 |
-0.883 |
0.159 |
11 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.933 |
0.106 |
-0.022 |
12 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-3.295 |
-0.279 |
-0.018 |
13 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-3.633 |
-1.628 |
0.175 |
14 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-2.655 |
-2.56 |
0.352 |
15 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-1.313 |
-2.204 |
0.346 |
16 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-1.595 |
1.451 |
-0.222 |
17 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-2.576 |
2.381 |
-0.398 |
18 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-3.919 |
2.016 |
-0.391 |
19 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-4.29 |
0.704 |
-0.204 |
20 |
O30 |
O |
O30 |
N |
N |
N |
0 |
6.221 |
-0.104 |
-0.696 |
21 |
O31 |
O |
O31 |
N |
N |
N |
0 |
-5.603 |
0.358 |
-0.198 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.158 |
-1.548 |
-1.4 |
23 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.164 |
2.19 |
1.682 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.452 |
1.802 |
0.92 |
25 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.671 |
-1.927 |
0.184 |
26 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.928 |
-3.595 |
0.499 |
27 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.557 |
-2.962 |
0.488 |
28 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-0.557 |
1.752 |
-0.231 |
29 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-2.307 |
3.416 |
-0.547 |
30 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.678 |
2.771 |
-0.533 |
31 |
H30 |
H |
H30 |
N |
N |
N |
0 |
6.631 |
-0.702 |
-0.056 |
32 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-5.906 |
0.427 |
0.718 |
338 : Chemical Bonds
Total Number of Bonds: 35
338 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
338 |
1u3r ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724849885673) |
Bound ligand
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2 |
1 |
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