Chemical Components in the PDB

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17D : Summary

Code

17D

One-letter code

X

Molecule name

2-benzylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-benzylbenzoic acid
OpenEye OEToolkits 1.7.0 2-(phenylmethyl)benzoic acid

Formula

C14 H12 O2

Formal charge

0

Molecular weight

212.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1Cc2ccccc2
SMILES CACTVS 3.370 OC(=O)c1ccccc1Cc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccccc1Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

IUPAC InChI key

FESDHLLVLYZNFY-UHFFFAOYSA-N
17D

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-22

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned



17D : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O OAA N N N 0 -1.975 -2.204 0.107
2 OAB O OAB N N N 0 -3.995 -1.297 -0.047
3 CAC C CAC N Y N 0 4.363 0.07 0.054
4 CAD C CAD N Y N 0 3.646 -0.056 1.229
5 CAE C CAE N Y N 0 3.743 -0.153 -1.162
6 CAF C CAF N Y N 0 -0.795 2.618 -0.038
7 CAG C CAG N Y N 0 -2.175 2.525 0.007
8 CAH C CAH N Y N 0 2.309 -0.407 1.189
9 CAI C CAI N Y N 0 2.408 -0.511 -1.201
10 CAJ C CAJ N Y N 0 -0.018 1.474 -0.063
11 CAK C CAK N Y N 0 -2.785 1.287 0.028
12 CAL C CAL N N N 0 0.233 -1.015 -0.07
13 CAM C CAM N N N 0 -2.653 -1.2 0.025
14 CAN C CAN N Y N 0 1.69 -0.632 -0.026
15 CAO C CAO N Y N 0 -0.615 0.231 -0.042
16 CAP C CAP N Y N 0 -2.007 0.128 0.003
17 HOAB H HOAB N N N 0 -4.372 -2.188 -0.03
18 HAC H HAC N N N 0 5.406 0.347 0.085
19 HAD H HAD N N N 0 4.13 0.119 2.178
20 HAE H HAE N N N 0 4.302 -0.051 -2.08
21 HAF H HAF N N N 0 -0.323 3.59 -0.058
22 HAG H HAG N N N 0 -2.776 3.422 0.027
23 HAH H HAH N N N 0 1.75 -0.506 2.107
24 HAI H HAI N N N 0 1.924 -0.686 -2.151
25 HAJ H HAJ N N N 0 1.058 1.554 -0.098
26 HAK H HAK N N N 0 -3.862 1.215 0.063
27 HAL H HAL N N N 0 0.031 -1.572 -0.985
28 HALA H HALA N N N 0 -0.005 -1.636 0.794



17D : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAA CAM O C doub 1.21 N N
2 CAM OAB C O sing 1.35 N N
3 OAB HOAB O H sing 0.97 N N
4 CAD CAC C C doub 1.38 N Y
5 CAC CAE C C sing 1.38 N Y
6 CAC HAC C H sing 1.08 N N
7 CAH CAD C C sing 1.38 N Y
8 CAD HAD C H sing 1.08 N N
9 CAI CAE C C doub 1.38 N Y
10 CAE HAE C H sing 1.08 N N
11 CAF CAG C C doub 1.38 N Y
12 CAF CAJ C C sing 1.38 N Y
13 CAF HAF C H sing 1.08 N N
14 CAG CAK C C sing 1.38 N Y
15 CAG HAG C H sing 1.08 N N
16 CAH CAN C C doub 1.38 N Y
17 CAH HAH C H sing 1.08 N N
18 CAN CAI C C sing 1.38 N Y
19 CAI HAI C H sing 1.08 N N
20 CAJ CAO C C doub 1.38 N Y
21 CAJ HAJ C H sing 1.08 N N
22 CAK CAP C C doub 1.4 N Y
23 CAK HAK C H sing 1.08 N N
24 CAO CAL C C sing 1.51 N N
25 CAL CAN C C sing 1.51 N N
26 CAL HAL C H sing 1.09 N N
27 CAL HALA C H sing 1.09 N N
28 CAP CAM C C sing 1.48 N N
29 CAO CAP C C sing 1.4 N Y



17D : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
17D 3qs8 Open in New Window Bound ligand 6 1