Chemical Components in the PDB

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2PQ : Summary

Code

2PQ

One-letter code

X

Molecule name

2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0 2-methyl-2-[[1-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]propanoic acid

Formula

C38 H41 N O5

Formal charge

0

Molecular weight

591.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C
SMILES CACTVS 3.341 CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.5.0 CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.341 CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)

IUPAC InChI key

JWJGBYOYIUOQEB-UHFFFAOYSA-N
2PQ

wwPDB Information

Atom count

85 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



2PQ : Atoms of Molecule

Total Number of Atoms: 85
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N Y N 0 -8.411 3.082 -0.129
2 CAC C CAC N Y N 0 -9.314 4.12 -0.026
3 CAD C CAD N Y N 0 -10.661 3.855 0.144
4 CAE C CAE N Y N 0 -11.111 2.549 0.212
5 CAF C CAF N Y N 0 -10.217 1.502 0.11
6 CAA C CAA N Y N 0 -8.859 1.763 -0.067
7 CAJ C CAJ N Y N 0 -7.894 0.643 -0.177
8 CAK C CAK N Y N 0 -8.347 -0.675 -0.115
9 CAL C CAL N Y N 0 -7.452 -1.716 -0.217
10 CAI C CAI N Y N 0 -6.535 0.909 -0.349
11 CAH C CAH N Y N 0 -5.638 -0.13 -0.452
12 CAG C CAG N Y N 0 -6.089 -1.452 -0.384
13 CBP C CBP N N N 0 -5.128 -2.567 -0.493
14 OBQ O OBQ N N N 0 -5.52 -3.681 -0.781
15 CAP C CAP N Y N 0 -3.692 -2.329 -0.252
16 CAO C CAO N Y N 0 -3.284 -1.272 0.567
17 CAN C CAN N Y N 0 -1.943 -1.054 0.789
18 CBM C CBM N N N 0 -1.502 0.085 1.671
19 CBN C CBN N N N 0 -1.184 1.307 0.807
20 CBO C CBO N N N 0 -0.737 2.463 1.703
21 CAQ C CAQ N Y N 0 -2.736 -3.164 -0.838
22 CAR C CAR N Y N 0 -1.397 -2.939 -0.611
23 CAM C CAM N Y N 0 -0.995 -1.883 0.2
24 OBL O OBL N N N 0 0.326 -1.664 0.421
25 CBK C CBK N N N 0 1.246 -2.554 -0.215
26 CBJ C CBJ N N N 0 2.677 -2.153 0.149
27 CBI C CBI N N N 0 3.662 -3.105 -0.531
28 NAX N NAX N N N 0 5.029 -2.788 -0.098
29 CAY C CAY N N N 0 5.215 -3.099 1.321
30 CAZ C CAZ N N N 0 6.647 -2.722 1.722
31 CBA C CBA N N N 0 6.766 -1.197 1.668
32 CAV C CAV N Y N 0 6.178 -0.688 0.376
33 CAW C CAW N Y N 0 5.362 -1.473 -0.419
34 CBH C CBH N Y N 0 4.842 -0.943 -1.601
35 CAT C CAT N Y N 0 5.14 0.348 -1.981
36 CAS C CAS N Y N 0 5.959 1.13 -1.189
37 CAU C CAU N Y N 0 6.477 0.613 -0.012
38 OBE O OBE N N N 0 7.282 1.383 0.767
39 CBD C CBD N N N 0 7.444 2.749 0.382
40 CBF C CBF N N N 0 6.078 3.438 0.359
41 CBG C CBG N N N 0 8.355 3.458 1.387
42 CBB C CBB N N N 0 8.063 2.815 -0.99
43 OBR O OBR N N N 0 8.338 1.796 -1.579
44 OBC O OBC N N N 0 8.309 4.005 -1.559
45 HAB H HAB N N N 0 -7.36 3.29 -0.261
46 HAC H HAC N N N 0 -8.969 5.142 -0.079
47 HAD H HAD N N N 0 -11.364 4.671 0.224
48 HAE H HAE N N N 0 -12.164 2.347 0.345
49 HAF H HAF N N N 0 -10.57 0.482 0.164
50 HAK H HAK N N N 0 -9.399 -0.879 0.014
51 HAL H HAL N N N 0 -7.802 -2.736 -0.168
52 HAI H HAI N N N 0 -6.187 1.93 -0.401
53 HAH H HAH N N N 0 -4.586 0.076 -0.586
54 HAO H HAO N N N 0 -4.02 -0.627 1.024
55 HBM H HBM N N N 0 -2.3 0.333 2.371
56 HBMA H HBMA N N N 0 -0.611 -0.209 2.226
57 HBN H HBN N N N 0 -0.386 1.059 0.107
58 HBNA H HBNA N N N 0 -2.076 1.601 0.252
59 HBO H HBO N N N 0 0.155 2.169 2.258
60 HBOA H HBOA N N N 0 -0.51 3.334 1.087
61 HBOB H HBOB N N N 0 -1.535 2.711 2.403
62 HAQ H HAQ N N N 0 -3.047 -3.985 -1.467
63 HAR H HAR N N N 0 -0.657 -3.584 -1.062
64 HBK H HBK N N N 0 1.057 -3.573 0.122
65 HBKA H HBKA N N N 0 1.117 -2.498 -1.296
66 HBJ H HBJ N N N 0 2.865 -1.134 -0.187
67 HBJA H HBJA N N N 0 2.806 -2.209 1.23
68 HBI H HBI N N N 0 3.423 -4.133 -0.257
69 HBIA H HBIA N N N 0 3.589 -2.992 -1.613
70 HAY H HAY N N N 0 4.505 -2.525 1.917
71 HAYA H HAYA N N N 0 5.057 -4.164 1.486
72 HAZ H HAZ N N N 0 6.851 -3.072 2.734
73 HAZA H HAZA N N N 0 7.355 -3.173 1.027
74 HBA H HBA N N N 0 6.226 -0.762 2.509
75 HBAA H HBAA N N N 0 7.816 -0.913 1.726
76 HBH H HBH N N N 0 4.202 -1.551 -2.224
77 HAT H HAT N N N 0 4.733 0.749 -2.898
78 HAS H HAS N N N 0 6.195 2.141 -1.487
79 HBF H HBF N N N 0 5.688 3.505 1.374
80 HBFA H HBFA N N N 0 6.183 4.439 -0.058
81 HBFB H HBFB N N N 0 5.39 2.858 -0.257
82 HBG H HBG N N N 0 9.354 3.024 1.34
83 HBGA H HBGA N N N 0 8.408 4.519 1.144
84 HBGB H HBGB N N N 0 7.952 3.335 2.392
85 HOBC H HOBC N N N 0 8.708 3.997 -2.441



2PQ : Chemical Bonds

Total Number of Bonds: 89
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAB C C doub 1.39 N Y
2 CAB CAC C C sing 1.38 N Y
3 CAB HAB C H sing 1.08 N N
4 CAC CAD C C doub 1.38 N Y
5 CAC HAC C H sing 1.08 N N
6 CAE CAD C C sing 1.38 N Y
7 CAD HAD C H sing 1.08 N N
8 CAF CAE C C doub 1.38 N Y
9 CAE HAE C H sing 1.08 N N
10 CAA CAF C C sing 1.39 N Y
11 CAF HAF C H sing 1.08 N N
12 CAJ CAA C C sing 1.48 N Y
13 CAK CAJ C C doub 1.4 N Y
14 CAI CAJ C C sing 1.4 N Y
15 CAL CAK C C sing 1.38 N Y
16 CAK HAK C H sing 1.08 N N
17 CAG CAL C C doub 1.4 N Y
18 CAL HAL C H sing 1.08 N N
19 CAH CAI C C doub 1.38 N Y
20 CAI HAI C H sing 1.08 N N
21 CAG CAH C C sing 1.4 N Y
22 CAH HAH C H sing 1.08 N N
23 CBP CAG C C sing 1.48 N N
24 CAP CBP C C sing 1.48 N N
25 OBQ CBP O C doub 1.22 N N
26 CAO CAP C C doub 1.4 N Y
27 CAP CAQ C C sing 1.4 N Y
28 CAN CAO C C sing 1.38 N Y
29 CAO HAO C H sing 1.08 N N
30 CBM CAN C C sing 1.51 N N
31 CAN CAM C C doub 1.39 N Y
32 CBN CBM C C sing 1.53 N N
33 CBM HBM C H sing 1.09 N N
34 CBM HBMA C H sing 1.09 N N
35 CBO CBN C C sing 1.53 N N
36 CBN HBN C H sing 1.09 N N
37 CBN HBNA C H sing 1.09 N N
38 CBO HBO C H sing 1.09 N N
39 CBO HBOA C H sing 1.09 N N
40 CBO HBOB C H sing 1.09 N N
41 CAR CAQ C C doub 1.38 N Y
42 CAQ HAQ C H sing 1.08 N N
43 CAM CAR C C sing 1.39 N Y
44 CAR HAR C H sing 1.08 N N
45 OBL CAM O C sing 1.36 N N
46 OBL CBK O C sing 1.43 N N
47 CBJ CBK C C sing 1.53 N N
48 CBK HBK C H sing 1.09 N N
49 CBK HBKA C H sing 1.09 N N
50 CBI CBJ C C sing 1.53 N N
51 CBJ HBJ C H sing 1.09 N N
52 CBJ HBJA C H sing 1.09 N N
53 NAX CBI N C sing 1.47 N N
54 CBI HBI C H sing 1.09 N N
55 CBI HBIA C H sing 1.09 N N
56 CAW NAX C N sing 1.39 N N
57 NAX CAY N C sing 1.46 N N
58 CAY CAZ C C sing 1.53 N N
59 CAY HAY C H sing 1.09 N N
60 CAY HAYA C H sing 1.09 N N
61 CBA CAZ C C sing 1.53 N N
62 CAZ HAZ C H sing 1.09 N N
63 CAZ HAZA C H sing 1.09 N N
64 CAV CBA C C sing 1.51 N N
65 CBA HBA C H sing 1.09 N N
66 CBA HBAA C H sing 1.09 N N
67 CAU CAV C C doub 1.39 N Y
68 CAV CAW C C sing 1.38 N Y
69 CBH CAW C C doub 1.4 N Y
70 CAT CBH C C sing 1.38 N Y
71 CBH HBH C H sing 1.08 N N
72 CAS CAT C C doub 1.38 N Y
73 CAT HAT C H sing 1.08 N N
74 CAS CAU C C sing 1.39 N Y
75 CAS HAS C H sing 1.08 N N
76 CAU OBE C O sing 1.36 N N
77 CBD OBE C O sing 1.43 N N
78 CBB CBD C C sing 1.51 N N
79 CBD CBF C C sing 1.53 N N
80 CBD CBG C C sing 1.53 N N
81 CBF HBF C H sing 1.09 N N
82 CBF HBFA C H sing 1.09 N N
83 CBF HBFB C H sing 1.09 N N
84 CBG HBG C H sing 1.09 N N
85 CBG HBGA C H sing 1.09 N N
86 CBG HBGB C H sing 1.09 N N
87 OBR CBB O C doub 1.21 N N
88 OBC CBB O C sing 1.34 N N
89 OBC HOBC O H sing 0.97 N N



2PQ : Used in PDB Entries

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