Chemical Components in the PDB

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J0W : Summary

Code

J0W

One-letter code

X

Molecule name

(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (E)-3-[4-[(1R)-1-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

Formula

C23 H27 N O3

Formal charge

0

Molecular weight

365.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O

IUPAC InChI

InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1

IUPAC InChI key

WIYPHWOCUFWQTJ-ZWPAVUJESA-N
J0W

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-14

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned



J0W : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -1.117 5.158 0.235
2 C2 C C2 N N N 0 -1.671 3.855 -0.345
3 C3 C C3 N N N 0 -0.992 3.563 -1.684
4 C4 C C4 N N N 0 -1.394 2.706 0.628
5 N5 N N5 N N N 0 -2.029 1.479 0.13
6 C6 C C6 N N N 0 -3.485 1.517 0.336
7 C7 C C7 N N N 0 -4.125 0.417 -0.511
8 C8 C C8 N Y N 0 -3.424 -0.895 -0.265
9 C9 C C9 N Y N 0 -4.058 -2.065 -0.652
10 C10 C C10 N Y N 0 -3.448 -3.292 -0.448
11 C11 C C11 N Y N 0 -2.195 -3.346 0.146
12 C12 C C12 N Y N 0 -1.567 -2.18 0.531
13 C13 C C13 N Y N 0 -2.18 -0.951 0.327
14 C14 C C14 R N N 0 -1.456 0.292 0.774
15 C15 C C15 N N N 0 -1.579 0.432 2.292
16 C16 C C16 N Y N 0 0.001 0.18 0.404
17 C17 C C17 N Y N 0 0.431 0.61 -0.839
18 C18 C C18 N Y N 0 1.762 0.51 -1.184
19 C19 C C19 N Y N 0 2.678 -0.028 -0.274
20 C20 C C20 N Y N 0 2.236 -0.46 0.98
21 C21 C C21 N Y N 0 0.902 -0.348 1.312
22 C22 C C22 N N N 0 4.101 -0.139 -0.635
23 C23 C C23 N N N 0 4.982 -0.658 0.245
24 C24 C C24 N N N 0 6.395 -0.768 -0.113
25 O25 O O25 N N N 0 6.777 -0.391 -1.205
26 O26 O O26 N N N 0 7.276 -1.287 0.767
27 O27 O O27 N N N 0 -4.073 -4.437 -0.828
28 H11C H H11C N N N 0 -1.314 5.976 -0.458
29 H12C H H12C N N N 0 -1.601 5.366 1.189
30 H13C H H13C N N N 0 -0.042 5.061 0.385
31 H2 H H2 N N N 0 -2.746 3.952 -0.495
32 H31C H H31C N N N 0 0.083 3.466 -1.534
33 H32C H H32C N N N 0 -1.387 2.634 -2.097
34 H33C H H33C N N N 0 -1.189 4.381 -2.377
35 H41C H H41C N N N 0 -0.318 2.551 0.71
36 H42C H H42C N N N 0 -1.801 2.954 1.608
37 H61C H H61C N N N 0 -3.71 1.346 1.389
38 H62C H H62C N N N 0 -3.873 2.488 0.029
39 H71C H H71C N N N 0 -5.177 0.32 -0.244
40 H72C H H72C N N N 0 -4.043 0.679 -1.566
41 H9 H H9 N N N 0 -5.033 -2.02 -1.115
42 H11 H H11 N N N 0 -1.713 -4.299 0.307
43 H27 H H27 N N N 0 -3.874 -4.711 -1.734
44 H12 H H12 N N N 0 -0.592 -2.223 0.993
45 H151 H H151 N N N 0 -2.631 0.523 2.565
46 H152 H H152 N N N 0 -1.154 -0.449 2.774
47 H18 H H18 N N N 0 2.097 0.846 -2.155
48 H153 H H153 N N N 0 -1.04 1.321 2.62
49 H17 H H17 N N N 0 -0.277 1.025 -1.54
50 H21 H H21 N N N 0 0.559 -0.678 2.282
51 H20 H H20 N N N 0 2.937 -0.877 1.688
52 H22 H H22 N N N 0 4.44 0.196 -1.605
53 H23 H H23 N N N 0 4.643 -0.992 1.215
54 H26 H H26 N N N 0 8.186 -1.319 0.441



J0W : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 C2 C4 C C sing 1.53 N N
4 C4 N5 C N sing 1.47 N N
5 N5 C6 N C sing 1.47 N N
6 N5 C14 N C sing 1.47 N N
7 C6 C7 C C sing 1.53 N N
8 C7 C8 C C sing 1.51 N N
9 C8 C9 C C sing 1.39 N Y
10 C8 C13 C C doub 1.38 N Y
11 C9 C10 C C doub 1.39 N Y
12 C10 C11 C C sing 1.39 N Y
13 C10 O27 C O sing 1.36 N N
14 C11 C12 C C doub 1.38 N Y
15 C12 C13 C C sing 1.39 N Y
16 C13 C14 C C sing 1.51 N N
17 C14 C15 C C sing 1.53 N N
18 C14 C16 C C sing 1.51 N N
19 C16 C17 C C sing 1.38 N Y
20 C16 C21 C C doub 1.38 N Y
21 C17 C18 C C doub 1.38 N Y
22 C18 C19 C C sing 1.4 N Y
23 C19 C20 C C doub 1.4 N Y
24 C19 C22 C C sing 1.47 N N
25 C20 C21 C C sing 1.38 N Y
26 C22 C23 C C doub 1.35 E N
27 C23 C24 C C sing 1.46 N N
28 C24 O25 C O doub 1.22 N N
29 C24 O26 C O sing 1.35 N N
30 C1 H11C C H sing 1.09 N N
31 C1 H12C C H sing 1.09 N N
32 C1 H13C C H sing 1.09 N N
33 C2 H2 C H sing 1.09 N N
34 C3 H31C C H sing 1.09 N N
35 C3 H32C C H sing 1.09 N N
36 C3 H33C C H sing 1.09 N N
37 C4 H41C C H sing 1.09 N N
38 C4 H42C C H sing 1.09 N N
39 C6 H61C C H sing 1.09 N N
40 C6 H62C C H sing 1.09 N N
41 C7 H71C C H sing 1.09 N N
42 C7 H72C C H sing 1.09 N N
43 C9 H9 C H sing 1.08 N N
44 C11 H11 C H sing 1.08 N N
45 O27 H27 O H sing 0.97 N N
46 C12 H12 C H sing 1.08 N N
47 C15 H151 C H sing 1.09 N N
48 C15 H152 C H sing 1.09 N N
49 C15 H153 C H sing 1.09 N N
50 C17 H17 C H sing 1.08 N N
51 C21 H21 C H sing 1.08 N N
52 C18 H18 C H sing 1.08 N N
53 C20 H20 C H sing 1.08 N N
54 C22 H22 C H sing 1.08 N N
55 C23 H23 C H sing 1.08 N N
56 O26 H26 O H sing 0.97 N N



J0W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J0W 5fqs Open in New Window Bound ligand 1 1