Chemical Components in the PDB

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1OJ : Summary

Code

1OJ

One-letter code

X

Molecule name

(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
OpenEye OEToolkits 1.7.6 (2R)-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonyl-ethanamide

Formula

C28 H30 N4 O7 S2

Formal charge

0

Molecular weight

598.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4
SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3
Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3

IUPAC InChI

InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1

IUPAC InChI key

QHVDUHFNSHQJRC-HHHXNRCGSA-N
1OJ

wwPDB Information

Atom count

71 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



1OJ : Atoms of Molecule

Total Number of Atoms: 71
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C13 N N N 0 -0.41 1.117 1.347
2 C18 C C18 N Y N 0 1.381 -3.031 0.547
3 C17 C C17 N Y N 0 1.385 -1.778 1.139
4 C16 C C16 N Y N 0 1.002 -0.668 0.41
5 C19 C C19 N Y N 0 0.991 -3.168 -0.782
6 C20 C C20 N Y N 0 0.608 -2.051 -1.507
7 C21 C C21 N Y N 0 0.614 -0.804 -0.91
8 C24 C C24 N N N 0 2.151 -3.908 2.619
9 C12 C C12 R N N 0 1.007 0.694 1.056
10 C34 C C34 N Y N 0 -4.973 -1.266 0.54
11 C27 C C27 N N N 0 -0.048 -5.899 -2.952
12 C33 C C33 N Y N 0 -4.181 -0.776 1.561
13 C1 C C1 N Y N 0 7.009 3.617 -1.782
14 N2 N N2 N Y N 0 7.726 2.901 -0.928
15 C3 C C3 N Y N 0 7.184 2.096 -0.043
16 C4 C C4 N Y N 0 5.788 1.969 0.025
17 C5 C C5 N Y N 0 4.994 2.724 -0.878
18 C6 C C6 N Y N 0 5.648 3.569 -1.795
19 C7 C C7 N Y N 0 5.164 1.121 0.954
20 C8 C C8 N Y N 0 3.808 1.031 0.981
21 C9 C C9 N Y N 0 3.017 1.773 0.094
22 C10 C C10 N Y N 0 3.598 2.619 -0.828
23 N11 N N11 N N N 0 1.629 1.662 0.149
24 O14 O O14 N N N 0 -0.98 1.882 0.599
25 N15 N N15 N N N 0 -1.046 0.64 2.435
26 O22 O O22 N N N 0 0.986 -4.395 -1.368
27 O23 O O23 N N N 0 1.764 -4.123 1.261
28 C25 C C25 N N N 0 2.545 -5.242 3.256
29 C26 C C26 N N N 0 0.46 -4.479 -2.694
30 C28 C C28 N N N 0 1.559 -4.139 -3.702
31 S29 S S29 N N N 0 -2.603 1.104 2.755
32 O30 O O30 N N N 0 -2.994 0.412 3.933
33 O31 O O31 N N N 0 -2.631 2.52 2.64
34 C32 C C32 N Y N 0 -3.612 0.479 1.453
35 C35 C C35 N Y N 0 -5.194 -0.502 -0.591
36 C36 C C36 N Y N 0 -4.624 0.753 -0.699
37 C37 C C37 N Y N 0 -3.833 1.243 0.323
38 S38 S S38 N N N 0 -4.906 1.727 -2.14
39 O39 O O39 N N N 0 -3.82 2.639 -2.226
40 O40 O O40 N N N 0 -5.241 0.818 -3.18
41 N41 N N41 N N N 0 -6.261 2.637 -1.86
42 H1 H H1 N N N 0 1.687 -1.67 2.17
43 H2 H H2 N N N 0 0.305 -2.155 -2.538
44 H3 H H3 N N N 0 0.315 0.066 -1.476
45 H4 H H4 N N N 0 3.001 -3.225 2.651
46 H5 H H5 N N N 0 1.317 -3.474 3.171
47 H6 H H6 N N N 0 1.572 0.652 1.987
48 H7 H H7 N N N 0 -5.414 -2.248 0.622
49 H8 H H8 N N N 0 -0.832 -6.141 -2.234
50 H9 H H9 N N N 0 -0.45 -5.963 -3.963
51 H10 H H10 N N N 0 0.775 -6.605 -2.843
52 H11 H H11 N N N 0 -4.008 -1.373 2.444
53 H12 H H12 N N N 0 7.518 4.26 -2.485
54 H13 H H13 N N N 0 7.811 1.533 0.632
55 H14 H H14 N N N 0 5.082 4.161 -2.499
56 H15 H H15 N N N 0 5.759 0.542 1.645
57 H16 H H16 N N N 0 3.332 0.377 1.697
58 H17 H H17 N N N 0 2.983 3.188 -1.509
59 H18 H H18 N N N 0 1.074 2.226 -0.412
60 H19 H H19 N N N 0 -0.591 0.024 3.032
61 H20 H H20 N N N 0 1.696 -5.924 3.224
62 H21 H H21 N N N 0 3.38 -5.675 2.704
63 H22 H H22 N N N 0 2.841 -5.077 4.292
64 H23 H H23 N N N 0 -0.364 -3.773 -2.803
65 H24 H H24 N N N 0 1.921 -3.128 -3.518
66 H25 H H25 N N N 0 2.383 -4.845 -3.592
67 H26 H H26 N N N 0 1.158 -4.203 -4.713
68 H27 H H27 N N N 0 -5.812 -0.885 -1.389
69 H28 H H28 N N N 0 -3.388 2.224 0.238
70 H29 H H29 N N N 0 -6.356 3.507 -2.279
71 H30 H H30 N N N 0 -6.959 2.3 -1.277



1OJ : Chemical Bonds

Total Number of Bonds: 74
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C34 C33 C C doub 1.3819569 N Y
2 C34 C35 C C sing 1.3826417 N Y
3 C33 C32 C C sing 1.3821903 N Y
4 C35 C36 C C doub 1.3826022 N Y
5 C25 C24 C C sing 1.5298892 N N
6 O31 S29 O S doub 1.420938 N N
7 C32 C37 C C doub 1.3818238 N Y
8 C32 S29 C S sing 1.7617917 N N
9 C36 C37 C C sing 1.3821234 N Y
10 C36 S38 C S sing 1.7620105 N N
11 N41 S38 N S sing 1.6560571 N N
12 C24 O23 C O sing 1.428341 N N
13 O14 C13 O C doub 1.2122825 N N
14 O40 S38 O S doub 1.4213043 N N
15 S29 O30 S O doub 1.4210662 N N
16 S29 N15 S N sing 1.6558819 N N
17 S38 O39 S O doub 1.4207519 N N
18 O23 C18 O C sing 1.3597606 N N
19 C13 N15 C N sing 1.3475047 N N
20 C13 C12 C C sing 1.5071493 N N
21 C17 C18 C C doub 1.385817 N Y
22 C17 C16 C C sing 1.3821107 N Y
23 C18 C19 C C sing 1.391801 N Y
24 N11 C12 N C sing 1.4651133 N N
25 N11 C9 N C sing 1.3935171 N N
26 C12 C16 C C sing 1.5074432 N N
27 C16 C21 C C doub 1.3825483 N Y
28 O22 C19 O C sing 1.359761 N N
29 O22 C26 O C sing 1.4289885 N N
30 C19 C20 C C doub 1.3856417 N Y
31 C9 C10 C C doub 1.3796235 N Y
32 C9 C8 C C sing 1.401076 N Y
33 C10 C5 C C sing 1.4008359 N Y
34 C21 C20 C C sing 1.3825535 N Y
35 C28 C26 C C sing 1.529531 N N
36 C26 C27 C C sing 1.5300418 N N
37 C8 C7 C C doub 1.3592516 N Y
38 C5 C6 C C doub 1.408059 N Y
39 C5 C4 C C sing 1.4198134 N Y
40 C6 C1 C C sing 1.3619082 N Y
41 C7 C4 C C sing 1.4041086 N Y
42 C4 C3 C C doub 1.4034133 N Y
43 C1 N2 C N doub 1.3251646 N Y
44 C3 N2 C N sing 1.3133979 N Y
45 C17 H1 C H sing 1.0797356 N N
46 C20 H2 C H sing 1.0796231 N N
47 C21 H3 C H sing 1.080119 N N
48 C24 H4 C H sing 1.0908772 N N
49 C24 H5 C H sing 1.0902367 N N
50 C12 H6 C H sing 1.0898395 N N
51 C34 H7 C H sing 1.0795966 N N
52 C27 H8 C H sing 1.0902953 N N
53 C27 H9 C H sing 1.089872 N N
54 C27 H10 C H sing 1.0897918 N N
55 C33 H11 C H sing 1.0798273 N N
56 C1 H12 C H sing 1.0801569 N N
57 C3 H13 C H sing 1.0796865 N N
58 C6 H14 C H sing 1.0800166 N N
59 C7 H15 C H sing 1.0801606 N N
60 C8 H16 C H sing 1.0802537 N N
61 C10 H17 C H sing 1.0796976 N N
62 N11 H18 N H sing 0.9699701 N N
63 N15 H19 N H sing 0.9710252 N N
64 C25 H20 C H sing 1.0894719 N N
65 C25 H21 C H sing 1.0906044 N N
66 C25 H22 C H sing 1.090017 N N
67 C26 H23 C H sing 1.0905471 N N
68 C28 H24 C H sing 1.089505 N N
69 C28 H25 C H sing 1.0906475 N N
70 C28 H26 C H sing 1.0895035 N N
71 C35 H27 C H sing 1.0795448 N N
72 C37 H28 C H sing 1.0805604 N N
73 N41 H29 N H sing 0.970302 N N
74 N41 H30 N H sing 0.9698773 N N



1OJ : Used in PDB Entries

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