Chemical Components in the PDB

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0OP : Summary

Code

0OP

One-letter code

X

Molecule name

[3-(benzyloxy)phenyl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [3-(benzyloxy)phenyl]methanol
OpenEye OEToolkits 1.7.6 (3-phenylmethoxyphenyl)methanol

Formula

C14 H14 O2

Formal charge

0

Molecular weight

214.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cc(ccc1)CO)Cc2ccccc2
SMILES CACTVS 3.370 OCc1cccc(OCc2ccccc2)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2cccc(c2)CO
Canonical SMILES CACTVS 3.370 OCc1cccc(OCc2ccccc2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2cccc(c2)CO

IUPAC InChI

InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2

IUPAC InChI key

AFKLSWIRJUJWKY-UHFFFAOYSA-N
0OP

wwPDB Information

Atom count

30 (16 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



0OP : Atoms of Molecule

Total Number of Atoms: 30
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 -5.163 0.816 -0.096
2 CAC C CAC N Y N 0 -4.586 0.214 -1.197
3 CAD C CAD N Y N 0 -4.479 0.863 1.105
4 CAE C CAE N Y N 0 2.663 -2.013 0.345
5 CAF C CAF N Y N 0 -3.324 -0.342 -1.099
6 CAG C CAG N Y N 0 -3.218 0.306 1.203
7 CAH C CAH N Y N 0 3.667 -1.114 0.037
8 CAI C CAI N Y N 0 1.34 -1.618 0.295
9 CAJ C CAJ N Y N 0 2.029 0.585 -0.369
10 CAK C CAK N N N 0 4.447 1.164 -0.648
11 CAL C CAL N N N 0 -1.267 -0.908 0.21
12 CAN C CAN N Y N 0 -2.64 -0.296 0.101
13 CAO C CAO N Y N 0 3.35 0.184 -0.318
14 CAP C CAP N Y N 0 1.02 -0.317 -0.066
15 H1 H H1 N N N 0 -2.875 -0.817 -1.959
16 H10 H H10 N N N 0 2.913 -3.026 0.626
17 H11 H H11 N N N 0 4.7 -1.425 0.076
18 H12 H H12 N N N 0 5.297 0.628 -1.07
19 H13 H H13 N N N 0 4.079 1.891 -1.372
20 H14 H H14 N N N 0 5.559 2.489 0.405
21 H2 H H2 N N N 0 -5.12 0.178 -2.135
22 H3 H H3 N N N 0 -6.149 1.251 -0.173
23 H4 H H4 N N N 0 -4.93 1.334 1.965
24 H5 H H5 N N N 0 -2.684 0.342 2.141
25 H6 H H6 N N N 0 -1.106 -1.26 1.229
26 H7 H H7 N N N 0 -1.187 -1.746 -0.482
27 H8 H H8 N N N 0 1.782 1.599 -0.647
28 H9 H H9 N N N 0 0.557 -2.321 0.536
29 OAA O OAA N N N 0 4.854 1.841 0.543
30 OAM O OAM N N N 0 -0.281 0.074 -0.115



0OP : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAD C C doub 1.38 N Y
2 CAB CAC C C sing 1.38 N Y
3 CAD CAG C C sing 1.38 N Y
4 CAC CAF C C doub 1.38 N Y
5 CAG CAN C C doub 1.38 N Y
6 CAF CAN C C sing 1.38 N Y
7 CAN CAL C C sing 1.51 N N
8 CAI CAE C C doub 1.38 N Y
9 CAI CAP C C sing 1.39 N Y
10 CAE CAH C C sing 1.38 N Y
11 CAL OAM C O sing 1.43 N N
12 OAM CAP O C sing 1.36 N N
13 CAP CAJ C C doub 1.39 N Y
14 OAA CAK O C sing 1.43 N N
15 CAH CAO C C doub 1.38 N Y
16 CAJ CAO C C sing 1.38 N Y
17 CAO CAK C C sing 1.51 N N
18 CAF H1 C H sing 1.08 N N
19 CAC H2 C H sing 1.08 N N
20 CAB H3 C H sing 1.08 N N
21 CAD H4 C H sing 1.08 N N
22 CAG H5 C H sing 1.08 N N
23 CAL H6 C H sing 1.09 N N
24 CAL H7 C H sing 1.09 N N
25 CAJ H8 C H sing 1.08 N N
26 CAI H9 C H sing 1.08 N N
27 CAE H10 C H sing 1.08 N N
28 CAH H11 C H sing 1.08 N N
29 CAK H12 C H sing 1.09 N N
30 CAK H13 C H sing 1.09 N N
31 OAA H14 O H sing 0.97 N N



0OP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OP 4eh8 Open in New Window Bound ligand 2 1