Chemical Components in the PDB

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0OO : Summary

Code

0OO

One-letter code

X

Molecule name

(3-phenoxyphenyl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-phenoxyphenyl)methanol
OpenEye OEToolkits 1.7.6 (3-phenoxyphenyl)methanol

Formula

C13 H12 O2

Formal charge

0

Molecular weight

200.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccccc1)c2cc(ccc2)CO
SMILES CACTVS 3.370 OCc1cccc(Oc2ccccc2)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2cccc(c2)CO
Canonical SMILES CACTVS 3.370 OCc1cccc(Oc2ccccc2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2cccc(c2)CO

IUPAC InChI

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

IUPAC InChI key

KGANAERDZBAECK-UHFFFAOYSA-N
0OO

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0OO : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N Y N 0 3.738 1.128 0.201
2 CAC C CAC N Y N 0 2.975 0.762 1.294
3 CAD C CAD N Y N 0 3.492 0.564 -1.037
4 CAE C CAE N Y N 0 -2.899 -1.741 0.069
5 CAF C CAF N Y N 0 -3.173 -0.396 0.242
6 CAG C CAG N Y N 0 1.964 -0.169 1.152
7 CAH C CAH N Y N 0 2.483 -0.368 -1.184
8 CAI C CAI N Y N 0 -1.594 -2.166 -0.089
9 CAJ C CAJ N Y N 0 -0.837 0.106 0.093
10 CAK C CAK N N N 0 -2.447 1.991 0.433
11 CAM C CAM N Y N 0 -2.144 0.526 0.251
12 CAN C CAN N Y N 0 1.716 -0.737 -0.089
13 CAO C CAO N Y N 0 -0.558 -1.242 -0.075
14 H1 H H1 N N N 0 1.371 -0.457 2.007
15 H10 H H10 N N N 0 -3.345 2.103 1.041
16 H11 H H11 N N N 0 -1.608 2.477 0.931
17 H12 H H12 N N N 0 -2.859 3.541 -0.803
18 H2 H H2 N N N 0 3.168 1.205 2.26
19 H3 H H3 N N N 0 4.527 1.857 0.314
20 H4 H H4 N N N 0 4.089 0.851 -1.89
21 H5 H H5 N N N 0 2.291 -0.809 -2.152
22 H6 H H6 N N N 0 -0.033 0.828 0.101
23 H7 H H7 N N N 0 -1.38 -3.216 -0.224
24 H8 H H8 N N N 0 -3.705 -2.459 0.058
25 H9 H H9 N N N 0 -4.194 -0.066 0.365
26 OAA O OAA N N N 0 -2.659 2.596 -0.844
27 OAL O OAL N N N 0 0.726 -1.658 -0.23



0OO : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAD C C doub 1.3824818 N Y
2 CAB CAC C C sing 1.3823075 N Y
3 CAD CAH C C sing 1.3814174 N Y
4 CAC CAG C C doub 1.3816823 N Y
5 CAH CAN C C doub 1.386894 N Y
6 CAG CAN C C sing 1.3871586 N Y
7 CAN OAL C O sing 1.3594933 N N
8 CAI CAE C C doub 1.381526 N Y
9 CAI CAO C C sing 1.3882608 N Y
10 OAL CAO O C sing 1.358579 N N
11 CAE CAF C C sing 1.3834847 N Y
12 CAO CAJ C C doub 1.3867837 N Y
13 CAF CAM C C doub 1.3816679 N Y
14 CAJ CAM C C sing 1.3818874 N Y
15 CAM CAK C C sing 1.5070362 N N
16 CAK OAA C O sing 1.42888 N N
17 CAG H1 C H sing 1.0796379 N N
18 CAC H2 C H sing 1.0801176 N N
19 CAB H3 C H sing 1.0801532 N N
20 CAD H4 C H sing 1.079994 N N
21 CAH H5 C H sing 1.0809112 N N
22 CAJ H6 C H sing 1.0806313 N N
23 CAI H7 C H sing 1.0800561 N N
24 CAE H8 C H sing 1.0794818 N N
25 CAF H9 C H sing 1.0800323 N N
26 CAK H10 C H sing 1.0902349 N N
27 CAK H11 C H sing 1.0900097 N N
28 OAA H12 O H sing 0.96680194 N N



0OO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OO 4eh7 Open in New Window Bound ligand 1 1