Chemical Components in the PDB

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9LU : Summary

Code

9LU

One-letter code

X

Molecule name

6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-imidazol-1-yl]methyl]phenoxy]hexanoic acid

Formula

C27 H28 N2 O4

Formal charge

0

Molecular weight

444.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c1ccco1)cc2)C)CC(=O)O
SMILES CACTVS 3.385 Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4
SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4
Canonical SMILES CACTVS 3.385 Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4

IUPAC InChI

InChI=1S/C27H28N2O4/c1-20-18-28-27(22-14-12-21(13-15-22)24-10-7-17-33-24)29(20)19-23-8-4-5-9-25(23)32-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)

IUPAC InChI key

PZVNGYWXLMIOJJ-UHFFFAOYSA-N
9LU

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-29

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned



9LU : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 7.003 0.221 -0.778
2 C5 C C2 N N N 0 6.025 0.649 0.318
3 C6 C C3 N N N 0 4.622 0.142 -0.023
4 C7 C C4 N N N 0 3.623 0.674 1.006
5 C10 C C5 N Y N 0 1.548 1.509 2.528
6 C13 C C6 N Y N 0 -1.073 1.029 1.777
7 C15 C C7 N N N 0 -0.333 -0.244 -0.247
8 C17 C C8 N Y N 0 0.07 -2.634 0.483
9 C21 C C9 N Y N 0 -2.031 -2.07 0.17
10 C22 C C10 N Y N 0 -3.25 -1.296 -0.143
11 C24 C C11 N Y N 0 -5.59 -1.239 -0.66
12 C26 C C12 N Y N 0 -6.75 0.929 -1.048
13 C28 C C13 N Y N 0 -8.158 2.58 -1.526
14 O1 O O1 N N N 0 8.89 -0.062 -2.621
15 C2 C C14 N N N 0 9.309 0.509 -1.642
16 C11 C C17 N Y N 0 0.508 1.994 3.297
17 C3 C C15 N N N 0 8.378 0.831 -0.501
18 O8 O O2 N N N 0 2.299 0.298 0.624
19 C9 C C16 N Y N 0 1.278 0.781 1.379
20 C12 C C18 N Y N 0 -0.802 1.755 2.922
21 C14 C C19 N Y N 0 -0.037 0.547 1.002
22 N16 N N1 N Y N 0 -0.75 -1.599 0.121
23 C18 C C20 N N N 0 1.574 -2.593 0.582
24 C19 C C21 N Y N 0 -0.721 -3.695 0.739
25 N20 N N2 N Y N 0 -1.993 -3.33 0.542
26 C23 C C22 N Y N 0 -4.459 -1.958 -0.369
27 C25 C C23 N Y N 0 -5.533 0.155 -0.729
28 C27 C C24 N Y N 0 -6.813 2.274 -1.242
29 C29 C C25 N Y N 0 -8.843 1.42 -1.493
30 O30 O O3 N Y N 0 -7.989 0.424 -1.204
31 C31 C C26 N Y N 0 -4.325 0.818 -0.496
32 C32 C C27 N Y N 0 -3.194 0.099 -0.207
33 O33 O O4 N N N 0 10.604 0.856 -1.57
34 H1 H H1 N N N 0 7.083 -0.867 -0.789
35 H2 H H2 N N N 0 6.639 0.568 -1.745
36 H3 H H3 N N N 0 6.341 0.227 1.272
37 H4 H H4 N N N 0 6.011 1.737 0.388
38 H5 H H5 N N N 0 4.341 0.492 -1.017
39 H6 H H6 N N N 0 4.615 -0.948 -0.007
40 H7 H H7 N N N 0 3.852 0.253 1.985
41 H8 H H8 N N N 0 3.693 1.761 1.053
42 H9 H H9 N N N 0 2.57 1.693 2.824
43 H10 H H10 N N N 0 -2.097 0.847 1.484
44 H11 H H11 N N N 0 -1.133 0.244 -0.804
45 H12 H H12 N N N 0 0.562 -0.295 -0.866
46 H13 H H13 N N N 0 -6.524 -1.752 -0.84
47 H14 H H14 N N N 0 -8.565 3.559 -1.732
48 H15 H H15 N N N 0 8.283 1.912 -0.404
49 H16 H H16 N N N 0 8.78 0.416 0.424
50 H17 H H17 N N N 0 0.717 2.561 4.193
51 H18 H H18 N N N 0 -1.613 2.135 3.525
52 H19 H H19 N N N 0 2.008 -2.779 -0.4
53 H20 H H20 N N N 0 1.887 -1.611 0.937
54 H21 H H21 N N N 0 1.913 -3.358 1.28
55 H22 H H22 N N N 0 -0.385 -4.674 1.049
56 H23 H H23 N N N 0 -4.503 -3.036 -0.315
57 H24 H H24 N N N 0 -5.991 2.972 -1.187
58 H25 H H25 N N N 0 -9.903 1.309 -1.669
59 H26 H H26 N N N 0 -4.281 1.896 -0.551
60 H27 H H27 N N N 0 -2.26 0.611 -0.028
61 H28 H H28 N N N 0 11.162 0.629 -2.326



9LU : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C doub 1.21 N N
2 O33 C2 O C sing 1.34 N N
3 C2 C3 C C sing 1.51 N N
4 C18 C17 C C sing 1.51 N N
5 C11 C10 C C doub 1.38 N Y
6 C11 C12 C C sing 1.38 N Y
7 C10 C9 C C sing 1.39 N Y
8 C3 C4 C C sing 1.53 N N
9 C5 C4 C C sing 1.53 N N
10 C5 C6 C C sing 1.53 N N
11 C12 C13 C C doub 1.38 N Y
12 C9 O8 C O sing 1.36 N N
13 C9 C14 C C doub 1.39 N Y
14 C7 O8 C O sing 1.43 N N
15 C7 C6 C C sing 1.53 N N
16 C17 C19 C C doub 1.35 N Y
17 C17 N16 C N sing 1.37 N Y
18 C13 C14 C C sing 1.38 N Y
19 C19 N20 C N sing 1.34 N Y
20 C14 C15 C C sing 1.51 N N
21 C15 N16 C N sing 1.46 N N
22 N16 C21 N C sing 1.37 N Y
23 N20 C21 N C doub 1.31 N Y
24 C21 C22 C C sing 1.48 N N
25 C22 C23 C C doub 1.4 N Y
26 C22 C32 C C sing 1.4 N Y
27 C23 C24 C C sing 1.37 N Y
28 C32 C31 C C doub 1.37 N Y
29 C24 C25 C C doub 1.4 N Y
30 C31 C25 C C sing 1.4 N Y
31 C25 C26 C C sing 1.48 N N
32 C26 C27 C C doub 1.36 N Y
33 C26 O30 C O sing 1.35 N Y
34 C27 C28 C C sing 1.41 N Y
35 O30 C29 O C sing 1.34 N Y
36 C28 C29 C C doub 1.35 N Y
37 C4 H1 C H sing 1.09 N N
38 C4 H2 C H sing 1.09 N N
39 C5 H3 C H sing 1.09 N N
40 C5 H4 C H sing 1.09 N N
41 C6 H5 C H sing 1.09 N N
42 C6 H6 C H sing 1.09 N N
43 C7 H7 C H sing 1.09 N N
44 C7 H8 C H sing 1.09 N N
45 C10 H9 C H sing 1.08 N N
46 C13 H10 C H sing 1.08 N N
47 C15 H11 C H sing 1.09 N N
48 C15 H12 C H sing 1.09 N N
49 C24 H13 C H sing 1.08 N N
50 C28 H14 C H sing 1.08 N N
51 C3 H15 C H sing 1.09 N N
52 C3 H16 C H sing 1.09 N N
53 C11 H17 C H sing 1.08 N N
54 C12 H18 C H sing 1.08 N N
55 C18 H19 C H sing 1.09 N N
56 C18 H20 C H sing 1.09 N N
57 C18 H21 C H sing 1.09 N N
58 C19 H22 C H sing 1.08 N N
59 C23 H23 C H sing 1.08 N N
60 C27 H24 C H sing 1.08 N N
61 C29 H25 C H sing 1.08 N N
62 C31 H26 C H sing 1.08 N N
63 C32 H27 C H sing 1.08 N N
64 O33 H28 O H sing 0.97 N N



9LU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9LU 5zxi Open in New Window Bound ligand 2 1