Chemical Components in the PDB

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0NX : Summary

Code

0NX

One-letter code

X

Molecule name

(5-phenyl-1,2-oxazol-3-yl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-phenyl-1,2-oxazol-3-yl)methanol
OpenEye OEToolkits 1.7.6 (5-phenyl-1,2-oxazol-3-yl)methanol

Formula

C10 H9 N O2

Formal charge

0

Molecular weight

175.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc2noc(c1ccccc1)c2
SMILES CACTVS 3.370 OCc1cc(on1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(no2)CO
Canonical SMILES CACTVS 3.370 OCc1cc(on1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(no2)CO

IUPAC InChI

InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2

IUPAC InChI key

BPAFLGGUEBMWRN-UHFFFAOYSA-N
0NX

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-27

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



0NX : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O13 O O13 N N N 0 3.837 1.576 0.0020
2 C12 C C12 N N N 0 3.792 0.147 -0.0010
3 C9 C C9 N Y N 0 2.357 -0.311 0.0010
4 C8 C C8 N Y N 0 1.21 0.51 -0.0020
5 N10 N N10 N Y N 0 1.933 -1.543 -0.0010
6 O11 O O11 N Y N 0 0.725 -1.604 0.0
7 C7 C C7 N Y N 0 0.17 -0.379 0.0
8 C3 C C3 N Y N 0 -1.273 -0.058 -0.0010
9 C2 C C2 N Y N 0 -2.219 -1.084 0.0020
10 C4 C C4 N Y N 0 -1.695 1.273 0.0010
11 C5 C C5 N Y N 0 -3.043 1.566 0.0
12 C6 C C6 N Y N 0 -3.976 0.544 -0.0020
13 C1 C C1 N Y N 0 -3.565 -0.777 0.0010
14 H1 H H1 N N N 0 4.732 1.941 0.0010
15 H2 H H2 N N N 0 4.294 -0.23 -0.892
16 H3 H H3 N N N 0 4.296 -0.233 0.888
17 H4 H H4 N N N 0 1.164 1.589 -0.0050
18 H5 H H5 N N N 0 -1.9 -2.115 0.0050
19 H6 H H6 N N N 0 -0.967 2.071 0.0030
20 H7 H H7 N N N 0 -3.371 2.595 0.0020
21 H8 H H8 N N N 0 -5.03 0.779 -0.0020
22 H9 H H9 N N N 0 -4.298 -1.57 -0.0010



0NX : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C doub 1.379476 N Y
2 C5 C6 C C sing 1.383827 N Y
3 C4 C3 C C sing 1.3962983 N Y
4 C6 C1 C C doub 1.3834634 N Y
5 C3 C7 C C sing 1.478273 N N
6 C3 C2 C C doub 1.3955648 N Y
7 C8 C7 C C doub 1.3681831 N Y
8 C8 C9 C C sing 1.4105527 N Y
9 C1 C2 C C sing 1.3805673 N Y
10 C7 O11 C O sing 1.3448606 N Y
11 O13 C12 O C sing 1.4297115 N N
12 C12 C9 C C sing 1.5063177 N N
13 C9 N10 C N doub 1.3029213 N Y
14 O11 N10 O N sing 1.2095395 N Y
15 O13 H1 O H sing 0.9665666 N N
16 C12 H2 C H sing 1.0899606 N N
17 C12 H3 C H sing 1.0902922 N N
18 C8 H4 C H sing 1.0799843 N N
19 C2 H5 C H sing 1.0792271 N N
20 C4 H6 C H sing 1.0801815 N N
21 C5 H7 C H sing 1.0800134 N N
22 C6 H8 C H sing 1.0798801 N N
23 C1 H9 C H sing 1.0798806 N N



0NX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0NX 3vq4 Open in New Window Bound ligand 3 1