Chemical Components in the PDB

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1QF : Summary

Code

1QF

One-letter code

X

Molecule name

N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[4-[2-[ethyl-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methyl]amino]ethyl]phenyl]thiophene-2-carboximidamide

Formula

C27 H29 N5 S2

Formal charge

0

Molecular weight

487.683 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
SMILES OpenEye OEToolkits 1.7.6 CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4
Canonical SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4

IUPAC InChI

InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)

IUPAC InChI key

ZAOJVZLLICOZMJ-UHFFFAOYSA-N
1QF

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned



1QF : 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 N06 N N06 N N N 0 -6.336 0.623 -0.834
2 C06 C C06 N N N 0 -6.192 -0.614 -0.441
3 C05 C C05 N Y N 0 -7.286 -1.291 0.273
4 S01 S S01 N Y N 0 -7.247 -2.946 0.866
5 C02 C C02 N Y N 0 -8.829 -2.81 1.489
6 C03 C C03 N Y N 0 -9.332 -1.594 1.256
7 C04 C C04 N Y N 0 -8.49 -0.733 0.587
8 N07 N N07 N N N 0 -5.014 -1.288 -0.696
9 C11 C C11 N Y N 0 -3.932 -0.611 -1.267
10 C16 C C16 N Y N 0 -3.656 0.699 -0.897
11 C12 C C12 N Y N 0 -3.127 -1.249 -2.202
12 C13 C C13 N Y N 0 -2.059 -0.578 -2.764
13 C14 C C14 N Y N 0 -1.79 0.728 -2.397
14 C15 C C15 N Y N 0 -2.586 1.365 -1.463
15 C17 C C17 N N N 0 -2.287 2.786 -1.062
16 N18 N N18 N N N 0 -1.467 2.789 0.157
17 C19 C C19 N N N 0 -1.449 4.12 0.777
18 C20 C C20 N N N 0 -2.788 4.377 1.472
19 C38 C C38 N N N 0 -0.103 2.321 -0.125
20 C37 C C37 N N N 0 0.643 2.1 1.192
21 C34 C C34 N Y N 0 2.042 1.62 0.903
22 C35 C C35 N Y N 0 2.298 0.266 0.791
23 C33 C C33 N Y N 0 3.066 2.536 0.744
24 C32 C C32 N Y N 0 4.349 2.1 0.478
25 C31 C C31 N Y N 0 4.61 0.74 0.371
26 C36 C C36 N Y N 0 3.578 -0.177 0.521
27 N27 N N27 N N N 0 5.908 0.295 0.101
28 C26 C C26 N N N 0 6.369 -0.877 0.669
29 N26 N N26 N N N 0 5.643 -1.501 1.559
30 C25 C C25 N Y N 0 7.676 -1.422 0.272
31 S21 S S21 N Y N 0 8.766 -0.704 -0.906
32 C22 C C22 N Y N 0 9.903 -1.957 -0.687
33 C23 C C23 N Y N 0 9.47 -2.843 0.214
34 C24 C C24 N Y N 0 8.238 -2.563 0.763
35 H1 H H1 N N N 0 -5.649 1.043 -1.375
36 H2 H H2 N N N 0 -9.355 -3.601 2.003
37 H3 H H3 N N N 0 -10.322 -1.305 1.575
38 H4 H H4 N N N 0 -8.759 0.281 0.33
39 H5 H H5 N N N 0 -4.936 -2.23 -0.478
40 H6 H H6 N N N 0 -4.278 1.197 -0.167
41 H7 H H7 N N N 0 -3.336 -2.269 -2.489
42 H8 H H8 N N N 0 -1.432 -1.074 -3.491
43 H9 H H9 N N N 0 -0.954 1.25 -2.838
44 H10 H H10 N N N 0 -1.744 3.283 -1.866
45 H11 H H11 N N N 0 -3.221 3.315 -0.873
46 H13 H H13 N N N 0 -0.644 4.169 1.51
47 H14 H H14 N N N 0 -1.288 4.877 0.009
48 H15 H H15 N N N 0 -2.8 5.39 1.874
49 H16 H H16 N N N 0 -3.599 4.263 0.752
50 H17 H H17 N N N 0 -2.919 3.662 2.283
51 H18 H H18 N N N 0 -0.147 1.384 -0.679
52 H19 H H19 N N N 0 0.422 3.07 -0.719
53 H20 H H20 N N N 0 0.687 3.037 1.747
54 H21 H H21 N N N 0 0.118 1.351 1.786
55 H22 H H22 N N N 0 1.496 -0.447 0.916
56 H23 H H23 N N N 0 2.862 3.593 0.828
57 H24 H H24 N N N 0 5.148 2.815 0.354
58 H25 H H25 N N N 0 3.778 -1.235 0.438
59 H26 H H26 N N N 0 6.485 0.809 -0.485
60 H27 H H27 N N N 0 4.827 -1.095 1.89
61 H28 H H28 N N N 0 10.846 -2.025 -1.209
62 H29 H H29 N N N 0 10.046 -3.713 0.495
63 H30 H H30 N N N 0 7.763 -3.188 1.504



1QF : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C22 C C doub 1.34 N Y
2 C23 C24 C C sing 1.38 N Y
3 C22 S21 C S sing 1.71 N Y
4 C24 C25 C C doub 1.36 N Y
5 S21 C25 S C sing 1.76 N Y
6 C25 C26 C C sing 1.47 N N
7 C26 N26 C N doub 1.31 N N
8 C26 N27 C N sing 1.38 N N
9 C20 C19 C C sing 1.53 N N
10 C36 C31 C C doub 1.39 N Y
11 C36 C35 C C sing 1.38 N Y
12 N27 C31 N C sing 1.4 N N
13 C31 C32 C C sing 1.39 N Y
14 C35 C34 C C doub 1.38 N Y
15 C32 C33 C C doub 1.38 N Y
16 C34 C33 C C sing 1.38 N Y
17 C34 C37 C C sing 1.51 N N
18 C37 C38 C C sing 1.53 N N
19 C19 N18 C N sing 1.47 N N
20 C38 N18 C N sing 1.47 N N
21 N18 C17 N C sing 1.47 N N
22 C03 C04 C C sing 1.38 N Y
23 C03 C02 C C doub 1.34 N Y
24 C04 C05 C C doub 1.36 N Y
25 C17 C15 C C sing 1.51 N N
26 C15 C16 C C doub 1.38 N Y
27 C15 C14 C C sing 1.38 N Y
28 C02 S01 C S sing 1.71 N Y
29 C16 C11 C C sing 1.39 N Y
30 C05 C06 C C sing 1.47 N N
31 C05 S01 C S sing 1.76 N Y
32 C14 C13 C C doub 1.38 N Y
33 C11 N07 C N sing 1.4 N N
34 C11 C12 C C doub 1.39 N Y
35 N07 C06 N C sing 1.38 N N
36 C06 N06 C N doub 1.31 N N
37 C13 C12 C C sing 1.38 N Y
38 N06 H1 N H sing 0.97 N N
39 C02 H2 C H sing 1.08 N N
40 C03 H3 C H sing 1.08 N N
41 C04 H4 C H sing 1.08 N N
42 N07 H5 N H sing 0.97 N N
43 C16 H6 C H sing 1.08 N N
44 C12 H7 C H sing 1.08 N N
45 C13 H8 C H sing 1.08 N N
46 C14 H9 C H sing 1.08 N N
47 C17 H10 C H sing 1.09 N N
48 C17 H11 C H sing 1.09 N N
49 C19 H13 C H sing 1.09 N N
50 C19 H14 C H sing 1.09 N N
51 C20 H15 C H sing 1.09 N N
52 C20 H16 C H sing 1.09 N N
53 C20 H17 C H sing 1.09 N N
54 C38 H18 C H sing 1.09 N N
55 C38 H19 C H sing 1.09 N N
56 C37 H20 C H sing 1.09 N N
57 C37 H21 C H sing 1.09 N N
58 C35 H22 C H sing 1.08 N N
59 C33 H23 C H sing 1.08 N N
60 C32 H24 C H sing 1.08 N N
61 C36 H25 C H sing 1.08 N N
62 N27 H26 N H sing 0.97 N N
63 N26 H27 N H sing 0.97 N N
64 C22 H28 C H sing 1.08 N N
65 C23 H29 C H sing 1.08 N N
66 C24 H30 C H sing 1.08 N N



1QF : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1QF 4kcm Open in New Window Bound ligand 2 1
1QF 4kcq Open in New Window Bound ligand 2 1
1QF 4ugo Open in New Window Bound ligand 1 1