Chemical Components in the PDB

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KVB : Summary

Code

KVB

One-letter code

X

Molecule name

2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

Formula

C32 H24 F3 N O3

Formal charge

0

Molecular weight

527.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F

IUPAC InChI

InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)

IUPAC InChI key

VXHRQVMQVYQGQG-UHFFFAOYSA-N
KVB

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-29

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned



KVB : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N Y N 0 -0.362 4.27 2.377
2 C8 C C2 N Y N 0 0.211 3.708 1.251
3 C9 C C3 N Y N 0 -0.59 3.281 0.209
4 C10 C C4 N Y N 0 -1.964 3.416 0.292
5 C11 C C5 N N N 0 -2.837 2.952 -0.845
6 C14 C C6 N N N 0 9.186 -1.286 1.002
7 C15 C C7 N N N 0 7.891 -1.46 1.753
8 C16 C C8 N Y N 0 5.063 -1.545 -0.746
9 C19 C C9 N Y N 0 6.311 0.287 0.906
10 C20 C C10 N Y N 0 5.257 0.684 0.105
11 C21 C C11 N Y N 0 4.633 -0.232 -0.721
12 C22 C C12 N N N 0 3.483 0.201 -1.594
13 C24 C C13 N Y N 0 -0.111 0.248 -0.899
14 C27 C C14 N Y N 0 0.016 1.228 -3.495
15 C30 C C15 N Y N 0 -3.124 -0.827 -0.604
16 C31 C C16 N Y N 0 -2.595 0.453 -0.904
17 C32 C C17 N Y N 0 -3.348 1.565 -0.552
18 C33 C C18 N Y N 0 -4.577 1.392 0.074
19 C35 C C19 N Y N 0 -4.384 -0.914 0.036
20 F1 F F1 N N N 0 -6.557 -3.656 1.205
21 F2 F F2 N N N 0 -7.235 -1.71 0.217
22 F3 F F3 N N N 0 -6.205 -1.658 2.255
23 C4 C C20 N N N 0 -6.251 -2.304 1.015
24 C5 C C21 N Y N 0 -2.536 3.977 1.418
25 C6 C C22 N Y N 0 -1.735 4.405 2.46
26 O12 O O1 N N N 0 9.176 -0.854 -0.127
27 O13 O O2 N N N 0 10.35 -1.61 1.586
28 C17 C C23 N Y N 0 6.118 -1.943 0.054
29 C18 C C24 N Y N 0 6.742 -1.026 0.88
30 O23 O O3 N N N 0 2.255 0.036 -0.882
31 C25 C C25 N Y N 0 1.113 0.383 -1.531
32 C26 C C26 N Y N 0 1.175 0.873 -2.829
33 C28 C C27 N Y N 0 -1.209 1.092 -2.875
34 C29 C C28 N Y N 0 -1.281 0.6 -1.572
35 N34 N N1 N Y N 0 -5.054 0.201 0.346
36 C36 C C29 N Y N 0 -4.912 -2.183 0.335
37 C37 C C30 N Y N 0 -4.208 -3.301 0.008
38 C38 C C31 N Y N 0 -2.968 -3.211 -0.621
39 C39 C C32 N Y N 0 -2.429 -1.999 -0.931
40 H1 H H1 N N N 0 0.264 4.599 3.194
41 H2 H H2 N N N 0 1.283 3.602 1.186
42 H3 H H3 N N N 0 -0.143 2.843 -0.671
43 H4 H H4 N N N 0 -3.679 3.634 -0.958
44 H5 H H5 N N N 0 -2.255 2.937 -1.767
45 H6 H H6 N N N 0 7.767 -2.508 2.024
46 H7 H H7 N N N 0 7.911 -0.85 2.657
47 H8 H H8 N N N 0 4.572 -2.262 -1.388
48 H9 H H9 N N N 0 6.799 1.003 1.551
49 H10 H H10 N N N 0 4.92 1.71 0.125
50 H11 H H11 N N N 0 3.608 1.25 -1.865
51 H12 H H12 N N N 0 3.464 -0.408 -2.498
52 H13 H H13 N N N 0 -0.161 -0.133 0.11
53 H14 H H14 N N N 0 0.07 1.608 -4.504
54 H15 H H15 N N N 0 -5.156 2.263 0.344
55 H16 H H16 N N N 0 -3.609 4.082 1.483
56 H17 H H17 N N N 0 -2.182 4.845 3.34
57 H18 H H18 N N N 0 11.154 -1.481 1.065
58 H19 H H19 N N N 0 6.454 -2.969 0.035
59 H20 H H20 N N N 0 2.131 0.977 -3.321
60 H21 H H21 N N N 0 -2.113 1.37 -3.398
61 H22 H H22 N N N 0 -4.617 -4.273 0.24
62 H23 H H23 N N N 0 -2.43 -4.114 -0.87
63 H24 H H24 N N N 0 -1.467 -1.941 -1.419



KVB : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C8 C C doub 1.38 N Y
2 C7 C6 C C sing 1.38 N Y
3 C8 C9 C C sing 1.38 N Y
4 C27 C26 C C doub 1.38 N Y
5 C27 C28 C C sing 1.38 N Y
6 C6 C5 C C doub 1.38 N Y
7 C26 C25 C C sing 1.39 N Y
8 O12 C14 O C doub 1.21 N N
9 C28 C29 C C doub 1.39 N Y
10 C9 C10 C C doub 1.38 N Y
11 C5 C10 C C sing 1.38 N Y
12 C25 O23 C O sing 1.36 N N
13 C25 C24 C C doub 1.38 N Y
14 O13 C14 O C sing 1.34 N N
15 C14 C15 C C sing 1.51 N N
16 C10 C11 C C sing 1.51 N N
17 O23 C22 O C sing 1.43 N N
18 C29 C24 C C sing 1.39 N Y
19 C29 C31 C C sing 1.48 N N
20 C39 C38 C C doub 1.36 N Y
21 C39 C30 C C sing 1.4 N Y
22 C16 C17 C C doub 1.38 N Y
23 C16 C21 C C sing 1.38 N Y
24 C17 C18 C C sing 1.38 N Y
25 C22 C21 C C sing 1.51 N N
26 C38 C37 C C sing 1.39 N Y
27 C21 C20 C C doub 1.38 N Y
28 C31 C30 C C doub 1.42 N Y
29 C31 C32 C C sing 1.39 N Y
30 C18 C15 C C sing 1.51 N N
31 C18 C19 C C doub 1.38 N Y
32 C20 C19 C C sing 1.38 N Y
33 C30 C35 C C sing 1.42 N Y
34 C11 C32 C C sing 1.51 N N
35 C32 C33 C C doub 1.39 N Y
36 C37 C36 C C doub 1.36 N Y
37 C35 C36 C C sing 1.41 N Y
38 C35 N34 C N doub 1.34 N Y
39 C36 C4 C C sing 1.51 N N
40 C33 N34 C N sing 1.31 N Y
41 F2 C4 F C sing 1.4 N N
42 F1 C4 F C sing 1.4 N N
43 C4 F3 C F sing 1.4 N N
44 C7 H1 C H sing 1.08 N N
45 C8 H2 C H sing 1.08 N N
46 C9 H3 C H sing 1.08 N N
47 C11 H4 C H sing 1.09 N N
48 C11 H5 C H sing 1.09 N N
49 C15 H6 C H sing 1.09 N N
50 C15 H7 C H sing 1.09 N N
51 C16 H8 C H sing 1.08 N N
52 C19 H9 C H sing 1.08 N N
53 C20 H10 C H sing 1.08 N N
54 C22 H11 C H sing 1.09 N N
55 C22 H12 C H sing 1.09 N N
56 C24 H13 C H sing 1.08 N N
57 C27 H14 C H sing 1.08 N N
58 C33 H15 C H sing 1.08 N N
59 C5 H16 C H sing 1.08 N N
60 C6 H17 C H sing 1.08 N N
61 O13 H18 O H sing 0.97 N N
62 C17 H19 C H sing 1.08 N N
63 C26 H20 C H sing 1.08 N N
64 C28 H21 C H sing 1.08 N N
65 C37 H22 C H sing 1.08 N N
66 C38 H23 C H sing 1.08 N N
67 C39 H24 C H sing 1.08 N N



KVB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KVB 6s4t Open in New Window Bound ligand 2 1