Chemical Components in the PDB

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PF8 : Summary

Code

PF8

One-letter code

X

Molecule name

2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
OpenEye OEToolkits 1.5.0 2-[[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl]quinoline

Formula

C24 H18 N4 O

Formal charge

0

Molecular weight

378.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
SMILES CACTVS 3.341 C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
Canonical SMILES CACTVS 3.341 C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5

IUPAC InChI

InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

IUPAC InChI key

VRWJZGHUCOFGPZ-UHFFFAOYSA-N
PF8

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PF8 : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 N Y N 0 -1.598 1.957 -0.309
2 C6 C C6 N Y N 0 -6.252 1.511 -0.046
3 C13 C C13 N Y N 0 -0.948 -0.479 0.852
4 C20 C C20 N Y N 0 3.696 0.241 0.015
5 C8 C C8 N Y N 0 -2.267 -0.083 0.792
6 C16 C C16 N Y N 0 0.049 0.342 0.343
7 C19 C C19 N N N 0 2.323 0.842 -0.139
8 C26 C C26 N Y N 0 7.088 1.136 -0.778
9 C29 C C29 N Y N 0 8.534 -0.634 -0.052
10 C28 C C28 N Y N 0 8.336 0.611 -0.646
11 C23 C C23 N Y N 0 5.975 0.417 -0.307
12 N21 N N21 N Y N 0 4.737 0.908 -0.422
13 C27 C C27 N Y N 0 7.481 -1.36 0.416
14 C25 C C25 N Y N 0 6.178 -0.849 0.298
15 C24 C C24 N Y N 0 5.064 -1.565 0.773
16 C22 C C22 N Y N 0 3.827 -1.005 0.624
17 O18 O O18 N N N 0 1.349 -0.052 0.403
18 C12 C C12 N Y N 0 -0.28 1.557 -0.241
19 C3 C C3 N Y N 0 -2.6 1.139 0.21
20 C1 C C1 N Y N 0 -4.018 1.569 0.145
21 C2 C C2 N Y N 0 -5.14 0.723 -0.048
22 N9 N N9 N Y N 0 -5.855 2.786 0.138
23 N4 N N4 N Y N 0 -4.46 2.802 0.26
24 C5 C C5 N Y N 0 -5.108 -0.749 -0.221
25 C11 C C11 N Y N 0 -4.245 -1.346 -1.145
26 C15 C C15 N Y N 0 -4.248 -2.719 -1.273
27 N17 N N17 N Y N 0 -5.049 -3.467 -0.538
28 C14 C C14 N Y N 0 -5.878 -2.944 0.346
29 C10 C C10 N Y N 0 -5.936 -1.58 0.541
30 H7 H H7 N N N 0 -1.853 2.905 -0.76
31 H6 H H6 N N N 0 -7.27 1.175 -0.174
32 H13 H H13 N N N 0 -0.689 -1.426 1.303
33 H8 H H8 N N N 0 -3.042 -0.722 1.188
34 H19 H H19 N N N 0 2.28 1.792 0.392
35 H19A H H19A N N N 0 2.116 1.007 -1.197
36 H26 H H26 N N N 0 6.952 2.102 -1.241
37 H29 H H29 N N N 0 9.535 -1.028 0.04
38 H28 H H28 N N N 0 9.187 1.167 -1.01
39 H27 H H27 N N N 0 7.647 -2.323 0.875
40 H24 H H24 N N N 0 5.184 -2.53 1.243
41 H22 H H22 N N N 0 2.951 -1.528 0.979
42 H12 H H12 N N N 0 0.497 2.19 -0.644
43 H11 H H11 N N N 0 -3.587 -0.741 -1.75
44 H15 H H15 N N N 0 -3.585 -3.189 -1.985
45 H14 H H14 N N N 0 -6.517 -3.593 0.926
46 H10 H H10 N N N 0 -6.614 -1.159 1.269
47 HN9 H HN9 N N N 0 -6.436 3.561 0.178



PF8 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C7 C C doub 1.38 N Y
2 C7 C3 C C sing 1.39 N Y
3 C7 H7 C H sing 1.08 N N
4 C2 C6 C C doub 1.36 N Y
5 C6 N9 C N sing 1.35 N Y
6 C6 H6 C H sing 1.08 N N
7 C16 C13 C C doub 1.39 N Y
8 C13 C8 C C sing 1.38 N Y
9 C13 H13 C H sing 1.08 N N
10 C22 C20 C C doub 1.39 N Y
11 N21 C20 N C sing 1.31 N Y
12 C20 C19 C C sing 1.51 N N
13 C8 C3 C C doub 1.39 N Y
14 C8 H8 C H sing 1.08 N N
15 O18 C16 O C sing 1.36 N N
16 C16 C12 C C sing 1.39 N Y
17 C19 O18 C O sing 1.43 N N
18 C19 H19 C H sing 1.09 N N
19 C19 H19A C H sing 1.09 N N
20 C28 C26 C C doub 1.36 N Y
21 C26 C23 C C sing 1.41 N Y
22 C26 H26 C H sing 1.08 N N
23 C29 C27 C C doub 1.36 N Y
24 C29 C28 C C sing 1.39 N Y
25 C29 H29 C H sing 1.08 N N
26 C28 H28 C H sing 1.08 N N
27 C25 C23 C C sing 1.42 N Y
28 C23 N21 C N doub 1.34 N Y
29 C27 C25 C C sing 1.4 N Y
30 C27 H27 C H sing 1.08 N N
31 C25 C24 C C doub 1.41 N Y
32 C24 C22 C C sing 1.37 N Y
33 C24 H24 C H sing 1.08 N N
34 C22 H22 C H sing 1.08 N N
35 C12 H12 C H sing 1.08 N N
36 C3 C1 C C sing 1.48 N Y
37 C1 C2 C C sing 1.42 N Y
38 C1 N4 C N doub 1.31 N Y
39 C5 C2 C C sing 1.48 N Y
40 N4 N9 N N sing 1.4 N Y
41 C11 C5 C C doub 1.4 N Y
42 C5 C10 C C sing 1.4 N Y
43 C15 C11 C C sing 1.38 N Y
44 C11 H11 C H sing 1.08 N N
45 C15 N17 C N doub 1.32 N Y
46 C15 H15 C H sing 1.08 N N
47 N17 C14 N C sing 1.32 N Y
48 C14 C10 C C doub 1.38 N Y
49 C14 H14 C H sing 1.08 N N
50 C10 H10 C H sing 1.08 N N
51 N9 HN9 N H sing 0.97 N N



PF8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PF8 3hqz Open in New Window Bound ligand 1 1