Chemical Components in the PDB

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DRD : Summary

Code

DRD

One-letter code

X

Molecule name

2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID

Synonyms

2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid
OpenEye OEToolkits 1.5.0 2-methyl-2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-4-yl]oxy-propanoic acid

Formula

C35 H35 N O5

Formal charge

0

Molecular weight

549.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)c3ccccc3)ccc4c5CCC)(C)C
SMILES CACTVS 3.341 CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
SMILES OpenEye OEToolkits 1.5.0 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5
Canonical SMILES CACTVS 3.341 CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5

IUPAC InChI

InChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)

IUPAC InChI key

PTLLEIWUBIYUFA-UHFFFAOYSA-N
DRD

wwPDB Information

Atom count

76 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



DRD : Atoms of Molecule

Total Number of Atoms: 76
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAV C CAV N Y N 0 -4.254 -1.395 0.458
2 CAY C CAY N Y N 0 -5.334 -1.4 -0.424
3 CAX C CAX N Y N 0 -5.138 -1.727 -1.766
4 CAW C CAW N Y N 0 -3.861 -2.047 -2.226
5 CAZ C CAZ N Y N 0 -2.78 -2.041 -1.344
6 CBA C CBA N Y N 0 -3.007 -1.715 -0.027
7 CBB C CBB N N N 0 -1.85 -1.709 0.917
8 OBO O OBO N N N 0 -2.08 -1.412 2.099
9 CBC C CBC N Y N 0 -0.497 -2.034 0.494
10 CBH C CBH N Y N 0 -0.048 -3.354 0.545
11 CBD C CBD N Y N 0 0.35 -1.027 0.039
12 CBG C CBG N Y N 0 1.648 -1.337 -0.367
13 CBF C CBF N Y N 0 2.117 -2.66 -0.322
14 CBK C CBK N Y N 0 3.421 -2.99 -0.727
15 CBL C CBL N N N 0 4.37 -1.941 -1.224
16 CBM C CBM N N N 0 4.266 -1.752 -2.742
17 CBN C CBN N N N 0 5.206 -0.666 -3.24
18 CBE C CBE N Y N 0 1.256 -3.684 0.14
19 CBI C CBI N Y N 0 1.724 -5.007 0.185
20 CBJ C CBJ N Y N 0 3.023 -5.317 -0.221
21 CAE C CAE N Y N 0 3.869 -4.31 -0.676
22 OAD O OAD N N N 0 5.134 -4.636 -1.067
23 CAC C CAC N N N 0 5.26 -5.563 -2.143
24 CAB C CAB N N N 0 6.53 -5.239 -2.92
25 CAA C CAA N N N 0 6.782 -6.188 -4.092
26 NAT N NAT N Y N 0 5.692 -6.231 -5.059
27 CAU C CAU N Y N 0 4.642 -7.097 -4.984
28 CAM C CAM N Y N 0 3.82 -6.845 -6.058
29 CAN C CAN N Y N 0 4.4 -5.785 -6.809
30 CAO C CAO N Y N 0 5.579 -5.418 -6.156
31 CAR C CAR N Y N 0 6.414 -4.396 -6.622
32 CAQ C CAQ N Y N 0 6.031 -3.732 -7.791
33 CAP C CAP N Y N 0 4.86 -4.077 -8.463
34 CAS C CAS N Y N 0 4.035 -5.101 -7.985
35 OAF O OAF N N N 0 2.891 -5.416 -8.668
36 CAG C CAG N N N 0 1.708 -4.718 -8.295
37 CAL C CAL N N N 0 0.519 -5.645 -8.529
38 CAK C CAK N N N 0 1.626 -3.445 -9.132
39 CAH C CAH N N N 0 1.873 -4.396 -6.815
40 OAJ O OAJ N N N 0 0.79 -3.78 -6.274
41 OAI O OAI N N N 0 2.872 -4.658 -6.156
42 HAJ H HAJ N N N 0 0.856 -3.555 -5.323
43 HAP H HAP N N N 0 4.589 -3.541 -9.37
44 HAQ H HAQ N N N 0 6.657 -2.933 -8.18
45 HAR H HAR N N N 0 7.326 -4.124 -6.103
46 HAU H HAU N N N 0 4.56 -7.818 -4.181
47 HAM H HAM N N N 0 2.9 -7.369 -6.278
48 HAA1 H 1HAA N N N 0 7.704 -5.919 -4.62
49 HAA2 H 2HAA N N N 0 6.917 -7.212 -3.721
50 HAB1 H 1HAB N N N 0 6.457 -4.214 -3.304
51 HAB2 H 2HAB N N N 0 7.385 -5.236 -2.232
52 HAC1 H 1HAC N N N 0 5.297 -6.572 -1.722
53 HAC2 H 2HAC N N N 0 4.377 -5.473 -2.783
54 HBJ H HBJ N N N 0 3.366 -6.347 -0.179
55 HBI H HBI N N N 0 1.08 -5.81 0.536
56 HBH H HBH N N N 0 -0.719 -4.134 0.902
57 HBD H HBD N N N 0 0.01 0.004 -0.004
58 HBG H HBG N N N 0 2.278 -0.522 -0.716
59 HBL1 H 1HBL N N N 0 4.173 -0.982 -0.721
60 HBL2 H 2HBL N N N 0 5.404 -2.21 -0.959
61 HBM1 H 1HBM N N N 0 4.501 -2.693 -3.254
62 HBM2 H 2HBM N N N 0 3.237 -1.49 -3.017
63 HBN1 H 1HBN N N N 0 4.975 0.297 -2.773
64 HBN2 H 2HBN N N N 0 6.248 -0.916 -3.015
65 HBN3 H 3HBN N N N 0 5.111 -0.549 -4.324
66 HAZ H HAZ N N N 0 -1.789 -2.292 -1.713
67 HAW H HAW N N N 0 -3.707 -2.3 -3.271
68 HAX H HAX N N N 0 -5.979 -1.731 -2.452
69 HAY H HAY N N N 0 -6.329 -1.151 -0.065
70 HAV H HAV N N N 0 -4.419 -1.139 1.502
71 HAL1 H 1HAL N N N 0 -0.435 -5.161 -8.296
72 HAL2 H 2HAL N N N 0 0.486 -5.983 -9.571
73 HAL3 H 3HAL N N N 0 0.6 -6.545 -7.909
74 HAK1 H 1HAK N N N 0 2.487 -2.795 -8.934
75 HAK2 H 2HAK N N N 0 0.717 -2.872 -8.924
76 HAK3 H 3HAK N N N 0 1.648 -3.678 -10.202



DRD : Chemical Bonds

Total Number of Bonds: 80
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAV CAY C C sing 1.39 N Y
2 CAV CBA C C doub 1.38 N Y
3 CAV HAV C H sing 1.09 N N
4 CAY CAX C C doub 1.4 N Y
5 CAY HAY C H sing 1.09 N N
6 CAX CAW C C sing 1.39 N Y
7 CAX HAX C H sing 1.09 N N
8 CAW CAZ C C doub 1.4 N Y
9 CAW HAW C H sing 1.09 N N
10 CAZ CBA C C sing 1.38 N Y
11 CAZ HAZ C H sing 1.09 N N
12 CBA CBB C C sing 1.49 N N
13 CBB CBC C C sing 1.45 N N
14 CBB OBO C O doub 1.24 N N
15 CBC CBH C C doub 1.4 N Y
16 CBC CBD C C sing 1.39 N Y
17 CBH CBE C C sing 1.4 N Y
18 CBH HBH C H sing 1.09 N N
19 CBD HBD C H sing 1.09 N N
20 CBD CBG C C doub 1.39 N Y
21 CBG HBG C H sing 1.09 N N
22 CBG CBF C C sing 1.4 N Y
23 CBF CBE C C doub 1.42 N Y
24 CBF CBK C C sing 1.4 N Y
25 CBK CAE C C doub 1.39 N Y
26 CBK CBL C C sing 1.5 N N
27 CBL HBL1 C H sing 1.1 N N
28 CBL HBL2 C H sing 1.1 N N
29 CBL CBM C C sing 1.53 N N
30 CBM HBM1 C H sing 1.1 N N
31 CBM HBM2 C H sing 1.1 N N
32 CBM CBN C C sing 1.52 N N
33 CBN HBN1 C H sing 1.09 N N
34 CBN HBN2 C H sing 1.09 N N
35 CBN HBN3 C H sing 1.09 N N
36 CBE CBI C C sing 1.4 N Y
37 CBI CBJ C C doub 1.4 N Y
38 CBI HBI C H sing 1.09 N N
39 CBJ CAE C C sing 1.39 N Y
40 CBJ HBJ C H sing 1.09 N N
41 CAE OAD C O sing 1.36 N N
42 OAD CAC O C sing 1.43 N N
43 CAC CAB C C sing 1.52 N N
44 CAC HAC1 C H sing 1.09 N N
45 CAC HAC2 C H sing 1.09 N N
46 CAB CAA C C sing 1.53 N N
47 CAB HAB1 C H sing 1.1 N N
48 CAB HAB2 C H sing 1.1 N N
49 CAA NAT C N sing 1.46 N N
50 CAA HAA1 C H sing 1.1 N N
51 CAA HAA2 C H sing 1.1 N N
52 NAT CAO N C sing 1.37 N Y
53 NAT CAU N C sing 1.36 N Y
54 CAU HAU C H sing 1.08 N N
55 CAU CAM C C doub 1.38 N Y
56 CAM HAM C H sing 1.08 N N
57 CAM CAN C C sing 1.42 N Y
58 CAN CAS C C sing 1.41 N Y
59 CAN CAO C C doub 1.4 N Y
60 CAO CAR C C sing 1.4 N Y
61 CAR CAQ C C doub 1.4 N Y
62 CAR HAR C H sing 1.08 N N
63 CAQ CAP C C sing 1.39 N Y
64 CAQ HAQ C H sing 1.09 N N
65 CAP CAS C C doub 1.4 N Y
66 CAP HAP C H sing 1.09 N N
67 CAS OAF C O sing 1.37 N N
68 OAF CAG O C sing 1.42 N N
69 CAG CAH C C sing 1.52 N N
70 CAG CAL C C sing 1.53 N N
71 CAG CAK C C sing 1.53 N N
72 CAL HAL1 C H sing 1.09 N N
73 CAL HAL2 C H sing 1.1 N N
74 CAL HAL3 C H sing 1.1 N N
75 CAK HAK1 C H sing 1.1 N N
76 CAK HAK2 C H sing 1.09 N N
77 CAK HAK3 C H sing 1.1 N N
78 CAH OAJ C O sing 1.36 N N
79 CAH OAI C O doub 1.23 N N
80 OAJ HAJ O H sing 0.98 N N



DRD : Used in PDB Entries

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