Chemical Components in the PDB

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5BC : Summary

Code

5BC

One-letter code

X

Molecule name

(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
OpenEye OEToolkits 1.7.0 2-[5-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propoxy]indol-1-yl]ethanoic acid

Formula

C35 H33 N O5

Formal charge

0

Molecular weight

547.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(c1ccccc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=O)O)c(c5)CCC
SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C35H33NO5/c1-2-7-29-22-30(35(39)27-12-10-26(11-13-27)25-8-4-3-5-9-25)14-17-33(29)41-21-6-20-40-31-15-16-32-28(23-31)18-19-36(32)24-34(37)38/h3-5,8-19,22-23H,2,6-7,20-21,24H2,1H3,(H,37,38)

IUPAC InChI key

KDJDNXXKJABUHE-UHFFFAOYSA-N
5BC

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-02

Last modified at

2011-06-24

Status

Released

Obsoleted

Not Assigned



5BC : Atoms of Molecule

Total Number of Atoms: 74
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 7.347 -3.487 0.055
2 C2 C C2 N Y N 0 6.63 -4.418 0.805
3 C3 C C3 N Y N 0 7.056 -5.729 0.863
4 C4 C C4 N Y N 0 8.192 -6.121 0.178
5 C5 C C5 N Y N 0 8.908 -5.201 -0.568
6 C6 C C6 N Y N 0 8.491 -3.887 -0.634
7 C7 C C7 N Y N 0 6.036 0.556 -0.15
8 C8 C C8 N Y N 0 7.187 0.159 -0.836
9 C9 C C9 N Y N 0 7.61 -1.149 -0.769
10 C10 C C10 N Y N 0 6.89 -2.078 -0.016
11 C11 C C11 N Y N 0 5.741 -1.683 0.669
12 C12 C C12 N Y N 0 5.316 -0.375 0.604
13 C13 C C13 N Y N 0 4.143 2.274 -0.194
14 C14 C C14 N Y N 0 1.436 2.863 -0.166
15 C15 C C15 N Y N 0 2.37 3.89 -0.083
16 C16 C C16 N Y N 0 3.716 3.602 -0.097
17 C17 C C17 N Y N 0 3.201 1.244 -0.278
18 C18 C C18 N Y N 0 1.857 1.541 -0.264
19 C19 C C19 N Y N 0 -5.539 0.943 -0.35
20 C20 C C20 N Y N 0 -7.873 0.387 -0.393
21 C21 C C21 N Y N 0 -7.546 -0.977 -0.494
22 C22 C C22 N Y N 0 -6.21 -1.361 -0.522
23 C23 C C23 N Y N 0 -5.218 -0.408 -0.45
24 C24 C C24 N Y N 0 -6.86 1.344 -0.321
25 C25 C C25 N Y N 0 -9.788 -0.807 -0.484
26 N26 N N26 N Y N 0 -8.734 -1.677 -0.547
27 O30 O O30 N N N 0 -8.625 -3.041 1.688
28 C27 C C27 N Y N 0 -9.337 0.453 -0.389
29 C28 C C28 N N N 0 -8.766 -3.747 0.718
30 O29 O O29 N N N 0 -8.849 -5.079 0.864
31 C31 C C31 N N N 0 -8.849 -3.133 -0.656
32 O32 O O32 N N N 0 -4.547 1.87 -0.274
33 C33 C C33 N N N 0 -3.203 1.387 -0.303
34 C34 C C34 N N N 0 -2.234 2.567 -0.208
35 C35 C C35 N N N 0 -0.795 2.049 -0.24
36 O36 O O36 N N N 0 0.11 3.152 -0.151
37 C37 C C37 N N N 0 5.585 1.961 -0.216
38 O38 O O38 N N N 0 6.401 2.859 -0.288
39 C39 C C39 N N N 0 1.908 5.32 0.023
40 C40 C C40 N N N 0 1.624 5.657 1.488
41 C41 C C41 N N N 0 1.155 7.11 1.596
42 H2 H H2 N N N 0 5.743 -4.113 1.341
43 H3 H H3 N N N 0 6.502 -6.451 1.445
44 H4 H H4 N N N 0 8.522 -7.148 0.226
45 H5 H H5 N N N 0 9.795 -5.512 -1.101
46 H6 H H6 N N N 0 9.05 -3.171 -1.217
47 H8 H H8 N N N 0 7.745 0.877 -1.418
48 H9 H H9 N N N 0 8.5 -1.457 -1.298
49 H11 H H11 N N N 0 5.185 -2.402 1.251
50 H12 H H12 N N N 0 4.426 -0.069 1.134
51 H16 H H16 N N N 0 4.44 4.4 -0.032
52 H17 H H17 N N N 0 3.527 0.217 -0.354
53 H18 H H18 N N N 0 1.128 0.747 -0.327
54 H22 H H22 N N N 0 -5.95 -2.407 -0.599
55 H23 H H23 N N N 0 -4.182 -0.712 -0.471
56 H24 H H24 N N N 0 -7.107 2.393 -0.243
57 H25 H H25 N N N 0 -10.829 -1.093 -0.506
58 H27 H H27 N N N 0 -9.939 1.348 -0.322
59 HO29 H HO29 N N N 0 -8.79 -5.426 1.765
60 H31 H H31 N N N 0 -9.805 -3.389 -1.111
61 H31A H H31A N N N 0 -8.038 -3.517 -1.275
62 H33 H H33 N N N 0 -3.04 0.715 0.54
63 H33A H H33A N N N 0 -3.03 0.849 -1.235
64 H34 H H34 N N N 0 -2.397 3.239 -1.051
65 H34A H H34A N N N 0 -2.407 3.105 0.724
66 H35 H H35 N N N 0 -0.632 1.377 0.603
67 H35A H H35A N N N 0 -0.622 1.511 -1.172
68 H39 H H39 N N N 0 2.685 5.982 -0.358
69 H39A H H39A N N N 0 0.998 5.453 -0.563
70 H40 H H40 N N N 0 0.847 4.995 1.87
71 H40A H H40A N N N 0 2.533 5.525 2.074
72 H41 H H41 N N N 0 0.953 7.35 2.64
73 H41A H H41A N N N 0 1.932 7.772 1.214
74 H41B H H41B N N N 0 0.245 7.242 1.01



5BC : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 C10 C C sing 1.48 N Y
4 C2 C3 C C sing 1.38 N Y
5 C3 C4 C C doub 1.38 N Y
6 C4 C5 C C sing 1.38 N Y
7 C5 C6 C C doub 1.38 N Y
8 C7 C8 C C doub 1.4 N Y
9 C7 C12 C C sing 1.4 N Y
10 C7 C37 C C sing 1.48 N N
11 C8 C9 C C sing 1.38 N Y
12 C9 C10 C C doub 1.4 N Y
13 C10 C11 C C sing 1.39 N Y
14 C11 C12 C C doub 1.38 N Y
15 C13 C16 C C doub 1.4 N Y
16 C13 C17 C C sing 1.4 N Y
17 C13 C37 C C sing 1.48 N N
18 C14 C15 C C doub 1.39 N Y
19 C14 C18 C C sing 1.39 N Y
20 C14 O36 C O sing 1.36 N N
21 C15 C16 C C sing 1.38 N Y
22 C15 C39 C C sing 1.51 N N
23 C17 C18 C C doub 1.38 N Y
24 C19 C23 C C doub 1.39 N Y
25 C19 C24 C C sing 1.38 N Y
26 C19 O32 C O sing 1.36 N N
27 C20 C21 C C sing 1.41 N Y
28 C20 C24 C C doub 1.4 N Y
29 C20 C27 C C sing 1.47 N Y
30 C21 C22 C C doub 1.39 N Y
31 C21 N26 C N sing 1.38 N Y
32 C22 C23 C C sing 1.38 N Y
33 C25 N26 C N sing 1.37 N Y
34 C25 C27 C C doub 1.34 N Y
35 N26 C31 N C sing 1.46 N N
36 C28 O29 C O sing 1.34 N N
37 C28 O30 C O doub 1.21 N N
38 C28 C31 C C sing 1.51 N N
39 O32 C33 O C sing 1.43 N N
40 C33 C34 C C sing 1.53 N N
41 C34 C35 C C sing 1.53 N N
42 C35 O36 C O sing 1.43 N N
43 C37 O38 C O doub 1.22 N N
44 C39 C40 C C sing 1.53 N N
45 C40 C41 C C sing 1.53 N N
46 C2 H2 C H sing 1.08 N N
47 C3 H3 C H sing 1.08 N N
48 C4 H4 C H sing 1.08 N N
49 C5 H5 C H sing 1.08 N N
50 C6 H6 C H sing 1.08 N N
51 C8 H8 C H sing 1.08 N N
52 C9 H9 C H sing 1.08 N N
53 C11 H11 C H sing 1.08 N N
54 C12 H12 C H sing 1.08 N N
55 C16 H16 C H sing 1.08 N N
56 C17 H17 C H sing 1.08 N N
57 C18 H18 C H sing 1.08 N N
58 C22 H22 C H sing 1.08 N N
59 C23 H23 C H sing 1.08 N N
60 C24 H24 C H sing 1.08 N N
61 C25 H25 C H sing 1.08 N N
62 C27 H27 C H sing 1.08 N N
63 O29 HO29 O H sing 0.97 N N
64 C31 H31 C H sing 1.09 N N
65 C31 H31A C H sing 1.09 N N
66 C33 H33 C H sing 1.09 N N
67 C33 H33A C H sing 1.09 N N
68 C34 H34 C H sing 1.09 N N
69 C34 H34A C H sing 1.09 N N
70 C35 H35 C H sing 1.09 N N
71 C35 H35A C H sing 1.09 N N
72 C39 H39 C H sing 1.09 N N
73 C39 H39A C H sing 1.09 N N
74 C40 H40 C H sing 1.09 N N
75 C40 H40A C H sing 1.09 N N
76 C41 H41 C H sing 1.09 N N
77 C41 H41A C H sing 1.09 N N
78 C41 H41B C H sing 1.09 N N



5BC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5BC 3noa Open in New Window Bound ligand 2 1