Chemical Components in the PDB

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3BL : Summary

Code

3BL

One-letter code

X

Molecule name

(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
OpenEye OEToolkits 1.9.2 (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylphenyl)carbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

Formula

C29 H34 N4 O2

Formal charge

0

Molecular weight

470.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
SMILES CACTVS 3.385 O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O
Canonical SMILES CACTVS 3.385 O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc5cnc[nH]5)C=O

IUPAC InChI

InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1

IUPAC InChI key

VZCULZJNALRGNB-CZJMETBBSA-N
3BL

wwPDB Information

Atom count

69 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-18

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned



3BL : Atoms of Molecule

Total Number of Atoms: 69
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 -1.158 -0.163 1.431
2 O1 O O1 N N N 0 5.192 2.19 2.002
3 C2 C C2 N Y N 0 -1.473 0.413 0.198
4 C3 C C3 N Y N 0 -2.788 0.511 -0.199
5 C4 C C4 N Y N 0 -3.805 0.035 0.629
6 C5 C C5 N Y N 0 -5.22 0.142 0.201
7 C6 C C6 N Y N 0 -5.537 0.712 -1.031
8 C24 C C7 N N N 0 5.071 2.641 0.888
9 C23 C C8 S N N 0 3.879 2.263 0.048
10 C25 C C9 N N N 0 3.086 3.522 -0.31
11 C26 C C10 N Y N 0 1.966 3.16 -1.25
12 N3 N N1 N Y N 0 0.67 2.883 -0.907
13 C28 C C11 N Y N 0 0.004 2.611 -2.05
14 N2 N N2 N Y N 0 0.834 2.712 -3.052
15 C27 C C12 N Y N 0 2.046 3.054 -2.59
16 N1 N N3 N N N 0 3.019 1.341 0.803
17 C22 C C13 N N N 0 3.481 -0.046 0.66
18 C21 C C14 S N N 0 2.563 -0.974 1.459
19 C20 C C15 N N N 0 2.965 -2.431 1.212
20 C19 C C16 R N N 0 2.719 -2.784 -0.257
21 C18 C C17 N N N 0 3.15 -4.232 -0.505
22 C17 C C18 N N N 0 2.902 -4.596 -1.97
23 C16 C C19 N N N 0 1.412 -4.45 -2.284
24 C15 C C20 N N N 0 0.981 -3.002 -2.041
25 C14 C C21 S N N 0 1.23 -2.633 -0.576
26 C13 C C22 N N N 0 0.806 -1.178 -0.346
27 N N N4 N N N 0 1.173 -0.788 1.021
28 C C C23 N N N 0 0.252 -0.269 1.858
29 O O O2 N N N 0 0.583 0.112 2.964
30 C12 C C24 N Y N 0 -2.177 -0.635 2.262
31 C11 C C25 N Y N 0 -3.49 -0.541 1.86
32 C10 C C26 N Y N 0 -6.239 -0.333 1.026
33 C9 C C27 N Y N 0 -7.554 -0.231 0.621
34 C8 C C28 N Y N 0 -7.863 0.34 -0.6
35 C7 C C29 N Y N 0 -6.856 0.808 -1.425
36 H1 H H1 N N N 0 -0.687 0.783 -0.443
37 H2 H H2 N N N 0 -3.032 0.957 -1.152
38 H3 H H3 N N N 0 -4.752 1.078 -1.676
39 H4 H H4 N N N 0 5.817 3.316 0.495
40 H5 H H5 N N N 0 4.219 1.776 -0.866
41 H6 H H6 N N N 0 2.672 3.96 0.598
42 H7 H H7 N N N 0 3.747 4.242 -0.792
43 H8 H H8 N N N 0 0.3 2.881 -0.011
44 H9 H H9 N N N 0 -1.042 2.352 -2.122
45 H11 H H11 N N N 0 2.932 3.21 -3.188
46 H12 H H12 N N N 0 2.97 1.608 1.775
47 H14 H H14 N N N 0 3.458 -0.33 -0.392
48 H15 H H15 N N N 0 4.5 -0.13 1.037
49 H16 H H16 N N N 0 2.648 -0.746 2.522
50 H17 H H17 N N N 0 4.022 -2.561 1.445
51 H18 H H18 N N N 0 2.37 -3.085 1.849
52 H19 H H19 N N N 0 3.299 -2.117 -0.894
53 H20 H H20 N N N 0 4.211 -4.338 -0.279
54 H21 H H21 N N N 0 2.574 -4.898 0.138
55 H22 H H22 N N N 0 3.477 -3.929 -2.613
56 H23 H H23 N N N 0 3.211 -5.626 -2.145
57 H24 H H24 N N N 0 1.233 -4.711 -3.327
58 H25 H H25 N N N 0 0.837 -5.114 -1.639
59 H26 H H26 N N N 0 1.557 -2.338 -2.685
60 H27 H H27 N N N 0 -0.08 -2.896 -2.266
61 H28 H H28 N N N 0 0.649 -3.292 0.069
62 H29 H H29 N N N 0 1.318 -0.532 -1.06
63 H30 H H30 N N N 0 -0.272 -1.087 -0.478
64 H31 H H31 N N N 0 -1.934 -1.081 3.215
65 H32 H H32 N N N 0 -4.278 -0.909 2.501
66 H33 H H33 N N N 0 -5.998 -0.779 1.979
67 H34 H H34 N N N 0 -8.344 -0.599 1.26
68 H35 H H35 N N N 0 -8.894 0.416 -0.913
69 H36 H H36 N N N 0 -7.103 1.249 -2.379



3BL : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C6 C C doub 1.38 N Y
2 C7 C8 C C sing 1.38 N Y
3 C6 C5 C C sing 1.39 N Y
4 C8 C9 C C doub 1.38 N Y
5 C5 C4 C C sing 1.48 N N
6 C5 C10 C C doub 1.39 N Y
7 C9 C10 C C sing 1.38 N Y
8 N2 C27 N C sing 1.34 N Y
9 N2 C28 N C doub 1.31 N Y
10 C11 C4 C C doub 1.4 N Y
11 C11 C12 C C sing 1.38 N Y
12 C4 C3 C C sing 1.4 N Y
13 C27 C26 C C doub 1.35 N Y
14 C12 C1 C C doub 1.4 N Y
15 C28 N3 C N sing 1.35 N Y
16 C3 C2 C C doub 1.38 N Y
17 O C O C doub 1.22 N N
18 C1 C2 C C sing 1.4 N Y
19 C1 C C C sing 1.48 N N
20 O1 C24 O C doub 1.21 N N
21 C26 N3 C N sing 1.37 N Y
22 C26 C25 C C sing 1.51 N N
23 C N C N sing 1.35 N N
24 C23 C24 C C sing 1.51 N N
25 C23 C25 C C sing 1.53 N N
26 C23 N1 C N sing 1.47 N N
27 N C21 N C sing 1.47 N N
28 N C13 N C sing 1.47 N N
29 C22 N1 C N sing 1.47 N N
30 C22 C21 C C sing 1.53 N N
31 C21 C20 C C sing 1.53 N N
32 C13 C14 C C sing 1.53 N N
33 C20 C19 C C sing 1.53 N N
34 C14 C19 C C sing 1.53 N N
35 C14 C15 C C sing 1.53 N N
36 C19 C18 C C sing 1.53 N N
37 C15 C16 C C sing 1.53 N N
38 C18 C17 C C sing 1.53 N N
39 C16 C17 C C sing 1.53 N N
40 C2 H1 C H sing 1.08 N N
41 C3 H2 C H sing 1.08 N N
42 C6 H3 C H sing 1.08 N N
43 C24 H4 C H sing 1.08 N N
44 C23 H5 C H sing 1.09 N N
45 C25 H6 C H sing 1.09 N N
46 C25 H7 C H sing 1.09 N N
47 N3 H8 N H sing 0.97 N N
48 C28 H9 C H sing 1.08 N N
49 C27 H11 C H sing 1.08 N N
50 N1 H12 N H sing 1.01 N N
51 C22 H14 C H sing 1.09 N N
52 C22 H15 C H sing 1.09 N N
53 C21 H16 C H sing 1.09 N N
54 C20 H17 C H sing 1.09 N N
55 C20 H18 C H sing 1.09 N N
56 C19 H19 C H sing 1.09 N N
57 C18 H20 C H sing 1.09 N N
58 C18 H21 C H sing 1.09 N N
59 C17 H22 C H sing 1.09 N N
60 C17 H23 C H sing 1.09 N N
61 C16 H24 C H sing 1.09 N N
62 C16 H25 C H sing 1.09 N N
63 C15 H26 C H sing 1.09 N N
64 C15 H27 C H sing 1.09 N N
65 C14 H28 C H sing 1.09 N N
66 C13 H29 C H sing 1.09 N N
67 C13 H30 C H sing 1.09 N N
68 C12 H31 C H sing 1.08 N N
69 C11 H32 C H sing 1.08 N N
70 C10 H33 C H sing 1.08 N N
71 C9 H34 C H sing 1.08 N N
72 C8 H35 C H sing 1.08 N N
73 C7 H36 C H sing 1.08 N N



3BL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3BL 4twy Open in New Window Bound ligand 1 1