Chemical Components in the PDB

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338 : Summary

Code

338

One-letter code

X

Molecule name

2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
OpenEye OEToolkits 1.5.0 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

Formula

C17 H11 N O3

Formal charge

0

Molecular weight

277.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3
SMILES CACTVS 3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O
Canonical SMILES CACTVS 3.341 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O

IUPAC InChI

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

JHOZVRGNIYFYHE-UHFFFAOYSA-N
338

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 O30 C O sing 1.36 N N
4 C2 C3 C C sing 1.39 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 O10 C O sing 1.35 N Y
8 C4 C5 C C sing 1.4 N Y
9 C4 N12 C N sing 1.36 N Y
10 C5 C6 C C doub 1.37 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 H6 C H sing 1.08 N N
13 O10 C11 O C sing 1.35 N Y
14 C11 N12 C N doub 1.31 N Y
15 C11 C13 C C sing 1.47 N Y
16 C13 C15 C C doub 1.42 N Y
17 C13 C19 C C sing 1.39 N Y
18 C15 C16 C C sing 1.42 N Y
19 C15 C23 C C sing 1.4 N Y
20 C16 C17 C C doub 1.4 N Y
21 C16 C26 C C sing 1.41 N Y
22 C17 C18 C C sing 1.36 N Y
23 C17 H17 C H sing 1.08 N N
24 C18 C19 C C doub 1.39 N Y
25 C18 H18 C H sing 1.08 N N
26 C19 H19 C H sing 1.08 N N
27 C23 C24 C C doub 1.36 N Y
28 C23 H23 C H sing 1.08 N N
29 C24 C25 C C sing 1.39 N Y
30 C24 H24 C H sing 1.08 N N
31 C25 C26 C C doub 1.38 N Y
32 C25 H25 C H sing 1.08 N N
33 C26 O31 C O sing 1.36 N N
34 O30 H30 O H sing 0.97 N N
35 O31 H31 O H sing 0.97 N N



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 Bound ligand 2 1