Chemical Components in the PDB

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D34 : Summary

Code

D34

One-letter code

X

Molecule name

2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)
OpenEye OEToolkits 1.5.0 1-[4-[5-[4-[amino-(cyclobutylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclobutyl-methanediamine

Formula

C26 H32 N4 O

Formal charge

0

Molecular weight

416.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)C(N)NC5CCC5
SMILES CACTVS 3.341 N[CH](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5
Canonical SMILES CACTVS 3.341 N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5

IUPAC InChI

InChI=1S/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+

IUPAC InChI key

PSIYSVRPSISUSW-WMPKNSHKSA-N
D34

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



D34 : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 S N N 0 -6.342 1.389 0.401
2 N2 N N2 N N N 0 -7.241 0.846 -0.626
3 N1 N N1 N N N 0 -6.226 2.844 0.231
4 C8 C C8 N N N 0 -8.51 0.537 0.046
5 C9 C C9 N N N 0 -9.724 0.544 -0.898
6 C10 C C10 N N N 0 -10.229 -0.689 -0.132
7 C11 C C11 N N N 0 -8.76 -0.97 0.227
8 C1 C C1 N Y N 0 -2.479 -0.404 0.008
9 C2 C C2 N Y N 0 -2.602 0.896 0.503
10 C3 C C3 N Y N 0 -3.851 1.468 0.627
11 C4 C C4 N Y N 0 -4.981 0.758 0.262
12 C5 C C5 N Y N 0 -4.867 -0.533 -0.225
13 C6 C C6 N Y N 0 -3.624 -1.116 -0.359
14 CA C CA N Y N 0 -1.146 -1.023 -0.128
15 O1 O O1 N Y N 0 0.028 -0.444 0.189
16 CB C CB N Y N 0 -0.894 -2.279 -0.591
17 CB' C CB' N Y N 0 0.499 -2.456 -0.557
18 CA' C CA' N Y N 0 1.033 -1.304 -0.066
19 C1' C C1' N Y N 0 2.471 -1.041 0.148
20 C2' C C2' N Y N 0 2.89 0.189 0.66
21 C3' C C3' N Y N 0 4.234 0.428 0.858
22 C4' C C4' N Y N 0 5.166 -0.548 0.551
23 C5' C C5' N Y N 0 4.757 -1.769 0.044
24 C6' C C6' N Y N 0 3.416 -2.023 -0.154
25 C7' C C7' R N N 0 6.633 -0.28 0.771
26 N2' N N2' N N N 0 7.03 0.915 0.016
27 N1' N N1' N N N 0 6.882 -0.061 2.202
28 C8' C C8' N N N 0 8.307 0.596 -0.638
29 C9' C C9' N N N 0 8.576 1.428 -1.903
30 CAX C C10' N N N 0 10.039 1.516 -1.439
31 CBX C C11' N N N 0 9.516 1.308 -0.008
32 H77 H 7H7 N N N 0 -6.745 1.17 1.39
33 HN2 H HN2 N N N 0 -7.43 1.597 -1.272
34 HN1 H 1HN N N N 0 -5.851 2.999 -0.693
35 HN2A H 2HN N N N 0 -7.166 3.211 0.228
36 H8 H H8 N N N 0 -8.661 1.119 0.955
37 H91 H 1H9 N N N 0 -10.362 1.421 -0.783
38 H92 H 2H9 N N N 0 -9.47 0.338 -1.938
39 H01 H 1H0 N N N 0 -10.85 -0.444 0.73
40 H02 H 2H0 N N N 0 -10.674 -1.45 -0.773
41 H11 H 1H1 N N N 0 -8.242 -1.589 -0.505
42 H12 H 2H1 N N N 0 -8.619 -1.315 1.251
43 H2 H H2 N N N 0 -1.721 1.452 0.788
44 H3 H H3 N N N 0 -3.947 2.474 1.01
45 H5 H H5 N N N 0 -5.753 -1.082 -0.508
46 H6 H H6 N N N 0 -3.536 -2.121 -0.743
47 HB H HB N N N 0 -1.625 -3.0 -0.927
48 H3' H H3' N N N 0 4.56 1.378 1.253
49 HB' H HB' N N N 0 1.042 -3.34 -0.858
50 H2' H H2' N N N 0 2.164 0.952 0.899
51 H5' H H5' N N N 0 5.49 -2.526 -0.193
52 H6' H H6' N N N 0 3.099 -2.977 -0.55
53 H7B H 'H7' N N N 0 7.214 -1.137 0.428
54 HN2' H HN2' N N N 0 6.35 1.033 -0.72
55 HN'1 H 1HN' N N N 0 7.848 0.215 2.289
56 HN'2 H 2HN' N N N 0 6.326 0.737 2.474
57 H8' H H8' N N N 0 8.454 -0.474 -0.78
58 H9'1 H 1H9' N N N 0 8.444 0.869 -2.829
59 H9'2 H 2H9' N N N 0 8.062 2.389 -1.911
60 H0'1 H 1H0' N N N 0 10.661 0.697 -1.8
61 H0'2 H 2H0' N N N 0 10.491 2.495 -1.601
62 H1'1 H 1H1' N N N 0 9.259 2.237 0.502
63 H1'2 H 2H1' N N N 0 10.143 0.652 0.595



D34 : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 N2 C N sing 1.47 N N
2 C7 N1 C N sing 1.47 N N
3 C7 C4 C C sing 1.51 N N
4 C7 H77 C H sing 1.09 N N
5 N2 C8 N C sing 1.47 N N
6 N2 HN2 N H sing 1.01 N N
7 N1 HN1 N H sing 1.01 N N
8 N1 HN2A N H sing 1.01 N N
9 C8 C9 C C sing 1.54 N N
10 C8 C11 C C sing 1.54 N N
11 C8 H8 C H sing 1.09 N N
12 C9 C10 C C sing 1.54 N N
13 C9 H91 C H sing 1.09 N N
14 C9 H92 C H sing 1.09 N N
15 C10 C11 C C sing 1.54 N N
16 C10 H01 C H sing 1.09 N N
17 C10 H02 C H sing 1.09 N N
18 C11 H11 C H sing 1.09 N N
19 C11 H12 C H sing 1.09 N N
20 C1 C2 C C doub 1.4 N Y
21 C1 C6 C C sing 1.4 N Y
22 C1 CA C C sing 1.48 N Y
23 C2 C3 C C sing 1.38 N Y
24 C2 H2 C H sing 1.08 N N
25 C3 C4 C C doub 1.38 N Y
26 C3 H3 C H sing 1.08 N N
27 C4 C5 C C sing 1.38 N Y
28 C5 C6 C C doub 1.38 N Y
29 C5 H5 C H sing 1.08 N N
30 C6 H6 C H sing 1.08 N N
31 CA O1 C O sing 1.35 N Y
32 CA CB C C doub 1.36 N Y
33 O1 CA' O C sing 1.35 N Y
34 CB CB' C C sing 1.4 N Y
35 CB HB C H sing 1.08 N N
36 CB' CA' C C doub 1.36 N Y
37 CB' HB' C H sing 1.08 N N
38 CA' C1' C C sing 1.48 N Y
39 C1' C2' C C doub 1.4 N Y
40 C1' C6' C C sing 1.4 N Y
41 C2' C3' C C sing 1.38 N Y
42 C2' H2' C H sing 1.08 N N
43 C3' C4' C C doub 1.38 N Y
44 C3' H3' C H sing 1.08 N N
45 C4' C5' C C sing 1.38 N Y
46 C4' C7' C C sing 1.51 N N
47 C5' C6' C C doub 1.38 N Y
48 C5' H5' C H sing 1.08 N N
49 C6' H6' C H sing 1.08 N N
50 C7' N2' C N sing 1.47 N N
51 C7' N1' C N sing 1.47 N N
52 C7' H7B C H sing 1.09 N N
53 N2' C8' N C sing 1.47 N N
54 N2' HN2' N H sing 1.01 N N
55 N1' HN'1 N H sing 1.01 N N
56 N1' HN'2 N H sing 1.01 N N
57 C8' C9' C C sing 1.54 N N
58 C8' CBX C C sing 1.54 N N
59 C8' H8' C H sing 1.09 N N
60 C9' CAX C C sing 1.54 N N
61 C9' H9'1 C H sing 1.09 N N
62 C9' H9'2 C H sing 1.09 N N
63 CAX CBX C C sing 1.54 N N
64 CAX H0'1 C H sing 1.09 N N
65 CAX H0'2 C H sing 1.09 N N
66 CBX H1'1 C H sing 1.09 N N
67 CBX H1'2 C H sing 1.09 N N



D34 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
D34 1fmq Open in New Window Bound ligand 1 1