Chemical Components in the PDB

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7L4 : Summary

Code

7L4

One-letter code

X

Molecule name

2-PHENYLQUINOLIN-4-OL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-phenylquinolin-4-ol

Formula

C15 H11 N O

Formal charge

0

Molecular weight

221.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Oc1cc(nc2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2cc(c3ccccc3n2)O
Canonical SMILES CACTVS 3.352 Oc1cc(nc2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2cc(c3ccccc3n2)O

IUPAC InChI

InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)

IUPAC InChI key

JGABMVVOXLQCKZ-UHFFFAOYSA-N
7L4

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



7L4 : 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 C1 C C1 N Y N 0 -4.809 -0.374 0.004
2 C2 C C2 N Y N 0 -3.987 -1.486 0.009
3 C3 C C3 N Y N 0 -2.615 -1.334 0.006
4 C4 C C4 N Y N 0 -2.059 -0.056 -0.002
5 C5 C C5 N Y N 0 -2.892 1.061 -0.008
6 C6 C C6 N Y N 0 -4.262 0.897 -0.005
7 C7 C C7 N Y N 0 -0.586 0.114 -0.005
8 C8 C C8 N Y N 0 -0.047 1.407 -0.014
9 C9 C C9 N Y N 0 1.312 1.577 -0.016
10 C10 C C10 N Y N 0 2.131 0.423 -0.009
11 C11 C C11 N Y N 0 3.529 0.523 -0.01
12 C12 C C12 N Y N 0 4.286 -0.61 -0.003
13 C13 C C13 N Y N 0 3.688 -1.868 0.005
14 C14 C C14 N Y N 0 2.333 -2.001 0.006
15 C15 C C15 N Y N 0 1.519 -0.854 -0.001
16 N16 N N16 N Y N 0 0.187 -0.957 0.006
17 O17 O O17 N N N 0 1.859 2.819 -0.025
18 H1 H H1 N N N 0 -5.882 -0.498 0.002
19 H2 H H2 N N N 0 -4.419 -2.476 0.016
20 H6 H H6 N N N 0 -4.909 1.762 -0.009
21 H3 H H3 N N N 0 -1.975 -2.203 0.011
22 H5 H H5 N N N 0 -2.467 2.054 -0.014
23 H8 H H8 N N N 0 -0.701 2.266 -0.019
24 H17 H H17 N N N 0 2.018 3.184 0.856
25 H11 H H11 N N N 0 4.004 1.493 -0.017
26 H12 H H12 N N N 0 5.363 -0.532 -0.004
27 H13 H H13 N N N 0 4.309 -2.752 0.009
28 H14 H H14 N N N 0 1.885 -2.984 0.012



7L4 : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.38 N Y
2 C1 C6 C C doub 1.38 N Y
3 C2 C3 C C doub 1.38 N Y
4 C3 C4 C C sing 1.39 N Y
5 C4 C5 C C doub 1.39 N Y
6 C4 C7 C C sing 1.48 N Y
7 C5 C6 C C sing 1.38 N Y
8 C7 C8 C C sing 1.4 N Y
9 C7 N16 C N doub 1.32 N Y
10 C8 C9 C C doub 1.37 N Y
11 C9 C10 C C sing 1.42 N Y
12 C9 O17 C O sing 1.36 N N
13 C10 C11 C C sing 1.4 N Y
14 C10 C15 C C doub 1.42 N Y
15 C11 C12 C C doub 1.36 N Y
16 C12 C13 C C sing 1.39 N Y
17 C13 C14 C C doub 1.36 N Y
18 C14 C15 C C sing 1.41 N Y
19 C15 N16 C N sing 1.34 N Y
20 C1 H1 C H sing 1.08 N N
21 C2 H2 C H sing 1.08 N N
22 C6 H6 C H sing 1.08 N N
23 C3 H3 C H sing 1.08 N N
24 C5 H5 C H sing 1.08 N N
25 C8 H8 C H sing 1.08 N N
26 O17 H17 O H sing 0.97 N N
27 C11 H11 C H sing 1.08 N N
28 C12 H12 C H sing 1.08 N N
29 C13 H13 C H sing 1.08 N N
30 C14 H14 C H sing 1.08 N N



7L4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7L4 2xya Open in New Window Bound ligand 1 1