Chemical Components in the PDB

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R3V : Summary

Code

R3V

One-letter code

X

Molecule name

(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits 2.0.7 (5~{R},6~{S})-5-[4-[2-[(3~{S})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Formula

C29 H33 N O2

Formal charge

0

Molecular weight

427.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
SMILES CACTVS 3.385 C[CH]1CCN(CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5)C1
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O

IUPAC InChI

InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1

IUPAC InChI key

JAVIIUAYGNOEAR-PEXXQYNDSA-N
R3V

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-29

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned



R3V : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBE C C1 N N N 0 -6.877 0.597 0.389
2 CBD C C2 S N N 0 -7.23 0.617 -1.113
3 CBF C C3 N N N 0 -8.29 1.684 -1.396
4 CBC C C4 N N N 0 -5.911 0.97 -1.831
5 CBB C C5 N N N 0 -4.871 1.133 -0.702
6 NBA N N1 N N N 0 -5.415 0.334 0.426
7 CAZ C C6 N N N 0 -4.835 0.765 1.705
8 CAY C C7 N N N 0 -3.395 0.258 1.809
9 OAX O O1 N N N 0 -2.596 0.882 0.801
10 CAO C C8 N Y N 0 -1.282 0.539 0.755
11 CAP C C9 N Y N 0 -0.449 1.107 -0.198
12 CAQ C C10 N Y N 0 0.887 0.756 -0.242
13 CAN C C11 N Y N 0 -0.771 -0.376 1.664
14 CAM C C12 N Y N 0 0.566 -0.723 1.615
15 CAK C C13 N Y N 0 1.393 -0.16 0.661
16 CAJ C C14 R N N 0 2.85 -0.54 0.61
17 CAF C C15 N Y N 0 3.676 0.691 0.342
18 CAA C C16 N Y N 0 3.9 1.562 1.401
19 CAB C C17 N Y N 0 4.642 2.71 1.222
20 CAC C C18 N Y N 0 5.171 2.998 -0.028
21 OAW O O2 N N N 0 5.903 4.128 -0.216
22 CAD C C19 N Y N 0 4.95 2.129 -1.082
23 CAE C C20 N Y N 0 4.204 0.973 -0.898
24 CAG C C21 N N N 0 4.014 0.066 -2.086
25 CAH C C22 N N N 0 2.852 -0.896 -1.846
26 CAI C C23 S N N 0 3.062 -1.579 -0.489
27 CAL C C24 N Y N 0 2.068 -2.7 -0.326
28 CAR C C25 N Y N 0 0.769 -2.542 -0.772
29 CAS C C26 N Y N 0 -0.143 -3.57 -0.622
30 CAT C C27 N Y N 0 0.244 -4.756 -0.027
31 CAU C C28 N Y N 0 1.543 -4.914 0.419
32 CAV C C29 N Y N 0 2.457 -3.888 0.264
33 H1 H H1 N N N 0 -7.101 1.562 0.845
34 H2 H H2 N N N 0 -7.421 -0.198 0.897
35 H3 H H3 N N N 0 -7.586 -0.363 -1.431
36 H4 H H4 N N N 0 -7.907 2.662 -1.108
37 H5 H H5 N N N 0 -8.529 1.686 -2.459
38 H6 H H6 N N N 0 -9.19 1.463 -0.822
39 H7 H H7 N N N 0 -5.617 0.162 -2.502
40 H8 H H8 N N N 0 -6.019 1.901 -2.386
41 H9 H H9 N N N 0 -3.904 0.74 -1.015
42 H10 H H10 N N N 0 -4.78 2.182 -0.418
43 H12 H H12 N N N 0 -4.841 1.854 1.758
44 H13 H H13 N N N 0 -5.423 0.358 2.527
45 H14 H H14 N N N 0 -2.994 0.501 2.793
46 H15 H H15 N N N 0 -3.379 -0.823 1.667
47 H16 H H16 N N N 0 -0.844 1.821 -0.904
48 H17 H H17 N N N 0 1.536 1.198 -0.984
49 H18 H H18 N N N 0 -1.416 -0.816 2.41
50 H19 H H19 N N N 0 0.965 -1.434 2.323
51 H20 H H20 N N N 0 3.144 -0.968 1.569
52 H21 H H21 N N N 0 3.487 1.338 2.374
53 H22 H H22 N N N 0 4.811 3.381 2.051
54 H23 H H23 N N N 0 6.851 4.013 -0.061
55 H24 H H24 N N N 0 5.361 2.352 -2.056
56 H25 H H25 N N N 0 3.804 0.669 -2.969
57 H26 H H26 N N N 0 4.926 -0.507 -2.251
58 H27 H H27 N N N 0 1.913 -0.343 -1.837
59 H28 H H28 N N N 0 2.828 -1.647 -2.636
60 H29 H H29 N N N 0 4.075 -1.975 -0.43
61 H30 H H30 N N N 0 0.466 -1.615 -1.236
62 H31 H H31 N N N 0 -1.158 -3.447 -0.97
63 H32 H H32 N N N 0 -0.468 -5.56 0.091
64 H34 H H34 N N N 0 3.471 -4.011 0.612
65 H33 H H33 N N N 0 1.846 -5.841 0.884



R3V : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAV CAU C C doub 1.38 N Y
2 CAV CAL C C sing 1.38 N Y
3 CAU CAT C C sing 1.38 N Y
4 CAI CAL C C sing 1.51 N N
5 CAI CAJ C C sing 1.53 N N
6 CAI CAH C C sing 1.53 N N
7 CAL CAR C C doub 1.38 N Y
8 CAT CAS C C doub 1.38 N Y
9 CAG CAE C C sing 1.51 N N
10 CAG CAH C C sing 1.53 N N
11 CAJ CAF C C sing 1.51 N N
12 CAJ CAK C C sing 1.51 N N
13 CAE CAF C C doub 1.38 N Y
14 CAE CAD C C sing 1.39 N Y
15 CAF CAA C C sing 1.39 N Y
16 CAD CAC C C doub 1.38 N Y
17 CAA CAB C C doub 1.38 N Y
18 CAC CAB C C sing 1.39 N Y
19 CAC OAW C O sing 1.36 N N
20 CAR CAS C C sing 1.38 N Y
21 CAK CAM C C doub 1.38 N Y
22 CAK CAQ C C sing 1.38 N Y
23 CAM CAN C C sing 1.38 N Y
24 CAQ CAP C C doub 1.38 N Y
25 CAN CAO C C doub 1.39 N Y
26 CAP CAO C C sing 1.39 N Y
27 CAO OAX C O sing 1.36 N N
28 OAX CAY O C sing 1.43 N N
29 CAY CAZ C C sing 1.53 N N
30 CAZ NBA C N sing 1.47 N N
31 NBA CBE N C sing 1.49 N N
32 NBA CBB N C sing 1.49 N N
33 CBE CBD C C sing 1.54 N N
34 CBB CBC C C sing 1.54 N N
35 CBD CBF C C sing 1.53 N N
36 CBD CBC C C sing 1.54 N N
37 CBE H1 C H sing 1.09 N N
38 CBE H2 C H sing 1.09 N N
39 CBD H3 C H sing 1.09 N N
40 CBF H4 C H sing 1.09 N N
41 CBF H5 C H sing 1.09 N N
42 CBF H6 C H sing 1.09 N N
43 CBC H7 C H sing 1.09 N N
44 CBC H8 C H sing 1.09 N N
45 CBB H9 C H sing 1.09 N N
46 CBB H10 C H sing 1.09 N N
47 CAZ H12 C H sing 1.09 N N
48 CAZ H13 C H sing 1.09 N N
49 CAY H14 C H sing 1.09 N N
50 CAY H15 C H sing 1.09 N N
51 CAP H16 C H sing 1.08 N N
52 CAQ H17 C H sing 1.08 N N
53 CAN H18 C H sing 1.08 N N
54 CAM H19 C H sing 1.08 N N
55 CAJ H20 C H sing 1.09 N N
56 CAA H21 C H sing 1.08 N N
57 CAB H22 C H sing 1.08 N N
58 OAW H23 O H sing 0.97 N N
59 CAD H24 C H sing 1.08 N N
60 CAG H25 C H sing 1.09 N N
61 CAG H26 C H sing 1.09 N N
62 CAH H27 C H sing 1.09 N N
63 CAH H28 C H sing 1.09 N N
64 CAI H29 C H sing 1.09 N N
65 CAR H30 C H sing 1.08 N N
66 CAS H31 C H sing 1.08 N N
67 CAT H32 C H sing 1.08 N N
68 CAU H33 C H sing 1.08 N N
69 CAV H34 C H sing 1.08 N N



R3V : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
R3V 7ujf Open in New Window Bound ligand 4 1
R3V 7ujw Open in New Window Bound ligand 4 1