Chemical Components in the PDB

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0WW : Summary

Code

0WW

One-letter code

X

Molecule name

4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 4-[2-(cyclohexylmethylamino)ethyl]-2-(thiophen-2-ylmethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C23 H28 N6 O S

Formal charge

0

Molecular weight

436.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

IUPAC InChI

InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30)

IUPAC InChI key

YNWRNLSOYRMCNY-UHFFFAOYSA-N
0WW

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-09

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



0WW : Atoms of Molecule

Total Number of Atoms: 59
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 -3.753 1.698 0.713
2 N1 N N1 N N N 0 -3.122 0.969 -0.395
3 C2 C C2 N N N 0 -2.242 -0.094 0.107
4 C3 C C3 N N N 0 -1.605 -0.829 -1.074
5 C4 C C4 N Y N 0 -0.702 -1.921 -0.559
6 C5 C C5 N Y N 0 -1.207 -3.199 -0.338
7 N2 N N2 N N N 0 -2.511 -3.495 -0.577
8 C6 C C6 N N N 0 -2.988 -4.684 -0.373
9 N3 N N3 N N N 0 -2.239 -5.721 0.089
10 C7 C C7 N N N 0 -0.925 -5.554 0.366
11 C8 C C8 N Y N 0 -0.351 -4.219 0.146
12 C9 C C9 N Y N 0 0.988 -3.951 0.402
13 C10 C C10 N Y N 0 1.485 -2.67 0.179
14 C11 C C11 N Y N 0 0.632 -1.658 -0.309
15 N4 N N4 N Y N 0 1.414 -0.521 -0.422
16 C12 C C12 N Y N 0 2.676 -0.852 -0.015
17 N5 N N5 N Y N 0 2.717 -2.113 0.332
18 N6 N N6 N N N 0 3.748 0.013 0.019
19 C13 C C13 N N N 0 3.579 1.406 -0.402
20 O1 O O1 N N N 0 -0.245 -6.474 0.781
21 C14 C C14 N N N 0 -4.66 2.795 0.152
22 C15 C C15 N N N 0 -5.412 3.472 1.3
23 C16 C C16 N N N 0 -6.318 4.569 0.738
24 C17 C C17 N N N 0 -5.468 5.607 0.0040
25 C18 C C18 N N N 0 -4.716 4.93 -1.144
26 C19 C C19 N N N 0 -3.809 3.833 -0.583
27 S1 S S1 N Y N 0 5.438 2.989 1.166
28 C20 C C20 N Y N 0 6.938 3.439 0.365
29 C21 C C21 N Y N 0 6.948 2.947 -0.875
30 C22 C C22 N Y N 0 5.819 2.227 -1.226
31 C23 C C23 N Y N 0 4.892 2.134 -0.271
32 H1 H H1 N N N 0 -4.347 1.007 1.311
33 H2 H H2 N N N 0 -2.981 2.148 1.338
34 H3 H H3 N N N 0 -3.817 0.596 -1.025
35 H5 H H5 N N N 0 -1.46 0.343 0.727
36 H6 H H6 N N N 0 -2.826 -0.798 0.701
37 H7 H H7 N N N 0 -2.387 -1.267 -1.694
38 H8 H H8 N N N 0 -1.022 -0.126 -1.668
39 H9 H H9 N N N 0 -4.033 -4.86 -0.581
40 H10 H H10 N N N 0 -2.651 -6.589 0.222
41 H11 H H11 N N N 0 1.638 -4.73 0.772
42 H12 H H12 N N N 0 1.12 0.35 -0.732
43 H14 H H14 N N N 0 4.615 -0.3 0.321
44 H15 H H15 N N N 0 3.251 1.435 -1.441
45 H16 H H16 N N N 0 2.832 1.888 0.228
46 H17 H H17 N N N 0 -5.376 2.355 -0.542
47 H18 H H18 N N N 0 -6.017 2.732 1.823
48 H19 H H19 N N N 0 -4.696 3.912 1.994
49 H20 H H20 N N N 0 -7.035 4.129 0.045
50 H21 H H21 N N N 0 -6.854 5.051 1.556
51 H22 H H22 N N N 0 -6.114 6.389 -0.396
52 H23 H H23 N N N 0 -4.752 6.047 0.697
53 H24 H H24 N N N 0 -5.432 4.49 -1.838
54 H25 H H25 N N N 0 -4.11 5.67 -1.668
55 H26 H H26 N N N 0 -3.093 4.273 0.111
56 H27 H H27 N N N 0 -3.274 3.351 -1.401
57 H28 H H28 N N N 0 7.73 4.024 0.809
58 H29 H H29 N N N 0 7.774 3.1 -1.554
59 H30 H H30 N N N 0 5.697 1.776 -2.199



0WW : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C doub 1.33 N Y
2 C21 C22 C C sing 1.38 N Y
3 C20 S1 C S sing 1.76 N Y
4 C22 C23 C C doub 1.33 N Y
5 S1 C23 S C sing 1.76 N Y
6 C23 C13 C C sing 1.51 N N
7 C13 N6 C N sing 1.47 N N
8 C18 C19 C C sing 1.53 N N
9 C18 C17 C C sing 1.53 N N
10 C19 C14 C C sing 1.53 N N
11 C17 C16 C C sing 1.53 N N
12 N6 C12 N C sing 1.38 N N
13 C14 C15 C C sing 1.53 N N
14 C14 C1 C C sing 1.53 N N
15 C16 C15 C C sing 1.53 N N
16 C12 N4 C N sing 1.37 N Y
17 C12 N5 C N doub 1.31 N Y
18 N4 C11 N C sing 1.38 N Y
19 N1 C1 N C sing 1.47 N N
20 N1 C2 N C sing 1.47 N N
21 N5 C10 N C sing 1.36 N Y
22 C2 C3 C C sing 1.53 N N
23 C11 C10 C C doub 1.41 N Y
24 C11 C4 C C sing 1.38 N Y
25 C3 C4 C C sing 1.51 N N
26 C10 C9 C C sing 1.39 N Y
27 C4 C5 C C doub 1.39 N Y
28 C9 C8 C C doub 1.39 N Y
29 C5 C8 C C sing 1.42 N Y
30 C5 N2 C N sing 1.36 N N
31 C8 C7 C C sing 1.47 N N
32 N2 C6 N C doub 1.3 N N
33 C7 O1 C O doub 1.22 N N
34 C7 N3 C N sing 1.35 N N
35 C6 N3 C N sing 1.36 N N
36 C1 H1 C H sing 1.09 N N
37 C1 H2 C H sing 1.09 N N
38 N1 H3 N H sing 1.01 N N
39 C2 H5 C H sing 1.09 N N
40 C2 H6 C H sing 1.09 N N
41 C3 H7 C H sing 1.09 N N
42 C3 H8 C H sing 1.09 N N
43 C6 H9 C H sing 1.08 N N
44 N3 H10 N H sing 0.97 N N
45 C9 H11 C H sing 1.08 N N
46 N4 H12 N H sing 0.97 N N
47 N6 H14 N H sing 0.97 N N
48 C13 H15 C H sing 1.09 N N
49 C13 H16 C H sing 1.09 N N
50 C14 H17 C H sing 1.09 N N
51 C15 H18 C H sing 1.09 N N
52 C15 H19 C H sing 1.09 N N
53 C16 H20 C H sing 1.09 N N
54 C16 H21 C H sing 1.09 N N
55 C17 H22 C H sing 1.09 N N
56 C17 H23 C H sing 1.09 N N
57 C18 H24 C H sing 1.09 N N
58 C18 H25 C H sing 1.09 N N
59 C19 H26 C H sing 1.09 N N
60 C19 H27 C H sing 1.09 N N
61 C20 H28 C H sing 1.08 N N
62 C21 H29 C H sing 1.08 N N
63 C22 H30 C H sing 1.08 N N



0WW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0WW 4gg9 Open in New Window Bound ligand 1 1