Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LJH : Summary

Code

LJH

One-letter code

X

Molecule name

N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
OpenEye OEToolkits 1.5.0 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-(phenylmethyl)amino]ethylamino]ethyl]-N-(phenylmethyl)benzenesulfonamide

Formula

C30 H35 N5 O4 S2

Formal charge

0

Molecular weight

593.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(N)cc1)N(Cc2ccccc2)CCNCCN(Cc3ccccc3)S(=O)(=O)c4ccc(N)cc4
SMILES CACTVS 3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N

IUPAC InChI

InChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2

IUPAC InChI key

LGNWJMPLPCSVBL-UHFFFAOYSA-N
LJH

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

2007-11-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LJH : 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 N1 N N1 N N N 0 0.02 0.9 -0.766
2 C5 C C5 N N N 0 -1.278 0.524 -0.189
3 C6 C C6 N N N 0 -2.369 1.437 -0.751
4 C8 C C8 N N N 0 3.773 -1.684 -0.985
5 C10 C C10 N Y N 0 1.682 -3.057 -1.051
6 C13 C C13 N Y N 0 2.358 -4.326 1.31
7 C17 C C17 N Y N 0 5.452 2.48 0.108
8 C28 C C28 N Y N 0 -6.669 4.282 0.53
9 C2 C C2 N N N 0 1.094 0.043 -0.248
10 C3 C C3 N N N 0 2.427 0.464 -0.87
11 N4 N N4 N N N 0 3.499 -0.391 -0.354
12 C27 C C27 N Y N 0 -6.079 3.045 0.712
13 C31 C C31 N Y N 0 -3.942 4.098 0.947
14 C30 C C30 N Y N 0 -4.532 5.335 0.763
15 C29 C C29 N Y N 0 -5.895 5.427 0.554
16 C25 C C25 N N N 0 -4.073 1.605 1.122
17 N7 N N7 N N N 0 -3.664 1.062 -0.176
18 C18 C C18 N Y N 0 6.458 3.29 -0.38
19 C16 C C16 N Y N 0 5.688 1.134 0.323
20 C14 C C14 N Y N 0 3.197 -3.366 0.777
21 C9 C C9 N Y N 0 2.859 -2.731 -0.404
22 C11 C C11 N Y N 0 0.843 -4.018 -0.518
23 S15 S S15 N N N 0 4.4 0.104 0.944
24 O24 O O24 N N N 0 3.557 0.942 1.723
25 O23 O O23 N N N 0 5.032 -1.059 1.462
26 C21 C C21 N Y N 0 6.932 0.595 0.051
27 C20 C C20 N Y N 0 7.943 1.4 -0.437
28 C19 C C19 N Y N 0 7.709 2.752 -0.655
29 N22 N N22 N N N 0 8.73 3.568 -1.147
30 C12 C C12 N Y N 0 1.181 -4.652 0.663
31 S32 S S32 N N N 0 -4.663 0.024 -0.992
32 O41 O O41 N N N 0 -5.978 0.278 -0.519
33 O40 O O40 N N N 0 -4.3 0.112 -2.363
34 C33 C C33 N Y N 0 -4.254 -1.61 -0.474
35 C38 C C38 N Y N 0 -4.899 -2.17 0.614
36 C37 C C37 N Y N 0 -4.581 -3.45 1.023
37 C36 C C36 N Y N 0 -3.612 -4.175 0.341
38 N39 N N39 N N N 0 -3.288 -5.47 0.752
39 C35 C C35 N Y N 0 -2.967 -3.609 -0.752
40 C34 C C34 N Y N 0 -3.293 -2.331 -1.159
41 C26 C C26 N Y N 0 -4.716 2.953 0.921
42 HN1 H HN1 N N N 0 -0.011 0.872 -1.774
43 H5 H H5 N N N 0 -1.503 -0.511 -0.445
44 H5A H H5A N N N 0 -1.238 0.63 0.895
45 H8A H H8A N N N 0 4.81 -1.965 -0.802
46 H6 H H6 N N N 0 -2.145 2.472 -0.495
47 H6A H H6A N N N 0 -2.409 1.331 -1.835
48 H8 H H8 N N N 0 3.602 -1.608 -2.059
49 H10 H H10 N N N 0 1.416 -2.559 -1.972
50 H13 H H13 N N N 0 2.622 -4.822 2.233
51 H17 H H17 N N N 0 4.48 2.898 0.326
52 H28 H H28 N N N 0 -7.734 4.353 0.362
53 H2 H H2 N N N 0 1.151 0.146 0.836
54 H2A H H2A N N N 0 0.886 -0.996 -0.504
55 H3 H H3 N N N 0 2.371 0.361 -1.954
56 H3A H H3A N N N 0 2.636 1.503 -0.614
57 H27 H H27 N N N 0 -6.684 2.15 0.692
58 H31 H H31 N N N 0 -2.877 4.027 1.11
59 H30 H H30 N N N 0 -3.927 6.23 0.784
60 H29 H H29 N N N 0 -6.356 6.393 0.411
61 H25 H H25 N N N 0 -4.788 0.928 1.589
62 H25A H H25A N N N 0 -3.199 1.711 1.764
63 H18 H H18 N N N 0 6.273 4.34 -0.548
64 H14 H H14 N N N 0 4.116 -3.111 1.283
65 H11 H H11 N N N 0 -0.077 -4.273 -1.024
66 H21 H H21 N N N 0 7.113 -0.456 0.22
67 H20 H H20 N N N 0 8.914 0.978 -0.649
68 HN22 H HN22 N N N 0 8.565 4.512 -1.298
69 HN2A H HN2A N N N 0 9.603 3.191 -1.339
70 H12 H H12 N N N 0 0.525 -5.402 1.079
71 H38 H H38 N N N 0 -5.652 -1.606 1.144
72 H37 H H37 N N N 0 -5.084 -3.887 1.873
73 HN39 H HN39 N N N 0 -3.74 -5.864 1.514
74 HN3A H HN3A N N N 0 -2.612 -5.975 0.274
75 H35 H H35 N N N 0 -2.213 -4.17 -1.284
76 H34 H H34 N N N 0 -2.795 -1.892 -2.01



LJH : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C5 N C sing 1.47 N N
2 N1 C2 N C sing 1.47 N N
3 C5 C6 C C sing 1.53 N N
4 C6 N7 C N sing 1.47 N N
5 C8 N4 C N sing 1.46 N N
6 C8 C9 C C sing 1.51 N N
7 C10 C9 C C doub 1.38 N Y
8 C10 C11 C C sing 1.38 N Y
9 C13 C14 C C doub 1.38 N Y
10 C13 C12 C C sing 1.38 N Y
11 C17 C18 C C doub 1.38 N Y
12 C17 C16 C C sing 1.38 N Y
13 C28 C27 C C doub 1.38 N Y
14 C28 C29 C C sing 1.38 N Y
15 C2 C3 C C sing 1.53 N N
16 C3 N4 C N sing 1.47 N N
17 N4 S15 N S sing 1.66 N N
18 C27 C26 C C sing 1.38 N Y
19 C31 C30 C C sing 1.38 N Y
20 C31 C26 C C doub 1.38 N Y
21 C30 C29 C C doub 1.38 N Y
22 C25 N7 C N sing 1.47 N N
23 C25 C26 C C sing 1.51 N N
24 N7 S32 N S sing 1.66 N N
25 C18 C19 C C sing 1.39 N Y
26 C16 S15 C S sing 1.76 N N
27 C16 C21 C C doub 1.38 N Y
28 C14 C9 C C sing 1.38 N Y
29 C11 C12 C C doub 1.38 N Y
30 S15 O24 S O doub 1.42 N N
31 S15 O23 S O doub 1.42 N N
32 C21 C20 C C sing 1.38 N Y
33 C20 C19 C C doub 1.39 N Y
34 C19 N22 C N sing 1.4 N N
35 S32 O41 S O doub 1.42 N N
36 S32 O40 S O doub 1.42 N N
37 S32 C33 S C sing 1.76 N N
38 C33 C38 C C doub 1.38 N Y
39 C33 C34 C C sing 1.38 N Y
40 C38 C37 C C sing 1.38 N Y
41 C37 C36 C C doub 1.39 N Y
42 C36 N39 C N sing 1.4 N N
43 C36 C35 C C sing 1.39 N Y
44 C35 C34 C C doub 1.38 N Y
45 N1 HN1 N H sing 1.01 N N
46 C5 H5 C H sing 1.09 N N
47 C5 H5A C H sing 1.09 N N
48 C6 H6 C H sing 1.09 N N
49 C6 H6A C H sing 1.09 N N
50 C8 H8 C H sing 1.09 N N
51 C8 H8A C H sing 1.09 N N
52 C10 H10 C H sing 1.08 N N
53 C13 H13 C H sing 1.08 N N
54 C17 H17 C H sing 1.08 N N
55 C28 H28 C H sing 1.08 N N
56 C2 H2 C H sing 1.09 N N
57 C2 H2A C H sing 1.09 N N
58 C3 H3 C H sing 1.09 N N
59 C3 H3A C H sing 1.09 N N
60 C27 H27 C H sing 1.08 N N
61 C31 H31 C H sing 1.08 N N
62 C30 H30 C H sing 1.08 N N
63 C29 H29 C H sing 1.08 N N
64 C25 H25 C H sing 1.09 N N
65 C25 H25A C H sing 1.09 N N
66 C18 H18 C H sing 1.08 N N
67 C14 H14 C H sing 1.08 N N
68 C11 H11 C H sing 1.08 N N
69 C21 H21 C H sing 1.08 N N
70 C20 H20 C H sing 1.08 N N
71 N22 HN22 N H sing 0.97 N N
72 N22 HN2A N H sing 0.97 N N
73 C12 H12 C H sing 1.08 N N
74 C38 H38 C H sing 1.08 N N
75 C37 H37 C H sing 1.08 N N
76 N39 HN39 N H sing 0.97 N N
77 N39 HN3A N H sing 0.97 N N
78 C35 H35 C H sing 1.08 N N
79 C34 H34 C H sing 1.08 N N



LJH : Used in PDB Entries

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