Chemical Components in the PDB

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3QO : Summary

Code

3QO

One-letter code

X

Molecule name

4-benzylpyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-benzylpyridine
OpenEye OEToolkits 1.7.0 4-(phenylmethyl)pyridine

Formula

C12 H11 N

Formal charge

0

Molecular weight

169.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc(cc1)Cc2ccccc2
SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2
Canonical SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2

IUPAC InChI

InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2

IUPAC InChI key

DBOLXXRVIFGDTI-UHFFFAOYSA-N
3QO

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-16

Last modified at

2011-09-09

Status

Released

Obsoleted

Not Assigned



3QO : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N Y N 0 3.507 0.002 -0.924
2 CAB C CAB N Y N 0 2.941 1.198 -0.524
3 CAC C CAC N Y N 0 2.943 -1.196 -0.526
4 CAD C CAD N Y N 0 -2.92 -1.152 -0.537
5 CAE C CAE N Y N 0 -2.924 1.152 -0.53
6 CAF C CAF N Y N 0 1.812 1.197 0.273
7 CAG C CAG N Y N 0 1.817 -1.197 0.277
8 CAH C CAH N Y N 0 -1.792 -1.192 0.26
9 CAI C CAI N Y N 0 -1.793 1.191 0.263
10 CAJ C CAJ N N N 0 0.018 -0.002 1.541
11 NAK N NAK N Y N 0 -3.445 0.0 -0.906
12 CAL C CAL N Y N 0 1.248 -0.001 0.671
13 CAM C CAM N Y N 0 -1.213 -0.001 0.671
14 HAA H HAA N N N 0 4.386 0.002 -1.551
15 HAB H HAB N N N 0 3.382 2.134 -0.835
16 HAC H HAC N N N 0 3.381 -2.131 -0.842
17 HAD H HAD N N N 0 -3.375 -2.075 -0.865
18 HAE H HAE N N N 0 -3.382 2.076 -0.852
19 HAF H HAF N N N 0 1.371 2.132 0.586
20 HAG H HAG N N N 0 1.376 -2.133 0.587
21 HAH H HAH N N N 0 -1.367 -2.138 0.559
22 HAI H HAI N N N 0 -1.366 2.137 0.561
23 HAJ H HAJ N N N 0 0.018 -0.892 2.17
24 HAJA H HAJA N N N 0 0.018 0.888 2.171



3QO : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAA C C doub 1.38 N Y
2 CAA CAC C C sing 1.38 N Y
3 CAA HAA C H sing 1.08 N N
4 CAB CAF C C sing 1.38 N Y
5 CAB HAB C H sing 1.08 N N
6 CAC CAG C C doub 1.38 N Y
7 CAC HAC C H sing 1.08 N N
8 CAH CAD C C doub 1.38 N Y
9 CAD NAK C N sing 1.32 N Y
10 CAD HAD C H sing 1.08 N N
11 CAI CAE C C sing 1.38 N Y
12 NAK CAE N C doub 1.32 N Y
13 CAE HAE C H sing 1.08 N N
14 CAF CAL C C doub 1.38 N Y
15 CAF HAF C H sing 1.08 N N
16 CAL CAG C C sing 1.38 N Y
17 CAG HAG C H sing 1.08 N N
18 CAH CAM C C sing 1.39 N Y
19 CAH HAH C H sing 1.08 N N
20 CAM CAI C C doub 1.39 N Y
21 CAI HAI C H sing 1.08 N N
22 CAL CAJ C C sing 1.51 N N
23 CAJ CAM C C sing 1.51 N N
24 CAJ HAJ C H sing 1.09 N N
25 CAJ HAJA C H sing 1.09 N N



3QO : Used in PDB Entries

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