Chemical Components in the PDB

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9HG : Summary

Code

9HG

One-letter code

X

Molecule name

N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6 ~{N}2-cyclopentyl-6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
SMILES CACTVS 3.385 COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC

IUPAC InChI

InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)

IUPAC InChI key

YBQHFHPOKHPBRB-UHFFFAOYSA-N
9HG

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-12

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned



9HG : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -1.939 0.466 0.01
2 C5 C C2 N Y N 0 -0.795 1.298 -0.066
3 C6 C C3 N Y N 0 0.478 0.683 -0.151
4 C7 C C4 N N N 0 -1.552 -5.994 0.643
5 C8 C C5 N N N 0 -1.718 -4.51 -1.261
6 N1 N N1 N Y N 0 0.538 -0.641 -0.155
7 C3 C C6 N N N 0 -2.267 -5.854 -0.724
8 N3 N N2 N Y N 0 -1.772 -0.865 -0.006
9 C1 C C7 N N N 0 0.897 -3.373 -0.179
10 C2 C C8 N Y N 0 -0.562 -1.386 -0.081
11 CAL C C16 N N N 0 3.434 0.453 1.092
12 CAB C C9 N N N 0 -5.678 2.104 0.259
13 CAC C C10 N N N 0 -1.137 5.369 -0.046
14 CAD C C11 N N N 0 7.122 0.25 0.359
15 CAE C C12 N Y N 0 -3.209 1.049 0.095
16 CAF C C13 N Y N 0 -0.942 2.691 -0.057
17 CAJ C C14 N N N 0 -1.518 -4.556 1.201
18 CAK C C15 N N N 0 -1.623 -3.612 -0.01
19 CAM C C17 N N N 0 3.933 1.727 -0.995
20 CAN C C18 N N N 0 4.826 -0.176 0.999
21 CAO C C19 N N N 0 5.311 1.061 -1.028
22 CAW C C20 N Y N 0 -3.328 2.421 0.102
23 CAX C C21 N Y N 0 -2.191 3.238 0.026
24 CBB C C22 N N N 0 2.934 0.787 -0.316
25 NAR N N3 N N N 0 -0.432 -2.764 -0.09
26 NAS N N4 N N N 0 1.626 1.442 -0.229
27 NBC N N5 N N N 0 5.745 0.763 0.343
28 OAT O O1 N N N 0 -4.559 2.989 0.184
29 OAU O O2 N N N 0 -2.333 4.591 0.034
30 H1 H H1 N N N 0 -2.119 -6.647 1.306
31 H2 H H2 N N N 0 -0.539 -6.375 0.508
32 H6 H H6 N N N 0 -3.348 -5.805 -0.591
33 H3 H H3 N N N 0 -0.732 -4.65 -1.705
34 H4 H H4 N N N 0 -2.405 -4.078 -1.989
35 H5 H H5 N N N 0 -1.996 -6.675 -1.388
36 H10 H H10 N N N 0 -6.598 2.685 0.32
37 H7 H H7 N N N 0 1.158 -3.525 -1.226
38 H8 H H8 N N N 0 1.631 -2.715 0.287
39 H9 H H9 N N N 0 0.892 -4.334 0.337
40 H11 H H11 N N N 0 -5.704 1.475 -0.631
41 H12 H H12 N N N 0 -5.586 1.476 1.145
42 H13 H H13 N N N 0 -1.392 6.429 -0.029
43 H14 H H14 N N N 0 -0.495 5.137 0.804
44 H15 H H15 N N N 0 -0.613 5.136 -0.972
45 H16 H H16 N N N 0 7.793 0.997 -0.065
46 H17 H H17 N N N 0 7.418 0.038 1.387
47 H18 H H18 N N N 0 7.176 -0.664 -0.231
48 H19 H H19 N N N 0 -4.09 0.427 0.154
49 H20 H H20 N N N 0 -0.073 3.329 -0.115
50 H21 H H21 N N N 0 -2.36 -4.397 1.873
51 H22 H H22 N N N 0 -0.58 -4.383 1.73
52 H23 H H23 N N N 0 -2.517 -2.995 0.075
53 H24 H H24 N N N 0 2.748 -0.25 1.565
54 H25 H H25 N N N 0 3.486 1.366 1.685
55 H26 H H26 N N N 0 3.994 2.66 -0.435
56 H27 H H27 N N N 0 3.604 1.935 -2.013
57 H28 H H28 N N N 0 5.191 -0.4 2.001
58 H29 H H29 N N N 0 4.771 -1.096 0.417
59 H30 H H30 N N N 0 5.253 0.135 -1.6
60 H31 H H31 N N N 0 6.029 1.734 -1.498
61 H32 H H32 N N N 0 2.844 -0.131 -0.898
62 H33 H H33 N N N 0 1.569 2.411 -0.226



9HG : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C8 C C sing 1.55 N N
2 C3 C7 C C sing 1.55 N N
3 C8 CAK C C sing 1.54 N N
4 C7 CAJ C C sing 1.54 N N
5 C1 NAR C N sing 1.46 N N
6 CAK CAJ C C sing 1.54 N N
7 CAK NAR C N sing 1.46 N N
8 NAR C2 N C sing 1.38 N N
9 C2 N1 C N doub 1.33 N Y
10 C2 N3 C N sing 1.32 N Y
11 CAO CAM C C sing 1.53 N N
12 CAO NBC C N sing 1.47 N N
13 N1 C6 N C sing 1.33 N Y
14 N3 C4 N C doub 1.34 N Y
15 CAD NBC C N sing 1.47 N N
16 CAM CBB C C sing 1.53 N N
17 NBC CAN N C sing 1.47 N N
18 CBB NAS C N sing 1.47 N N
19 CBB CAL C C sing 1.53 N N
20 C6 NAS C N sing 1.38 N N
21 C6 C5 C C doub 1.42 N Y
22 C4 CAE C C sing 1.4 N Y
23 C4 C5 C C sing 1.42 N Y
24 CAN CAL C C sing 1.53 N N
25 CAE CAW C C doub 1.38 N Y
26 C5 CAF C C sing 1.4 N Y
27 CAW CAX C C sing 1.4 N Y
28 CAW OAT C O sing 1.36 N N
29 CAB OAT C O sing 1.43 N N
30 CAF CAX C C doub 1.37 N Y
31 CAX OAU C O sing 1.36 N N
32 OAU CAC O C sing 1.43 N N
33 C7 H1 C H sing 1.09 N N
34 C7 H2 C H sing 1.09 N N
35 C8 H3 C H sing 1.09 N N
36 C8 H4 C H sing 1.09 N N
37 C3 H5 C H sing 1.09 N N
38 C3 H6 C H sing 1.09 N N
39 C1 H7 C H sing 1.09 N N
40 C1 H8 C H sing 1.09 N N
41 C1 H9 C H sing 1.09 N N
42 CAB H10 C H sing 1.09 N N
43 CAB H11 C H sing 1.09 N N
44 CAB H12 C H sing 1.09 N N
45 CAC H13 C H sing 1.09 N N
46 CAC H14 C H sing 1.09 N N
47 CAC H15 C H sing 1.09 N N
48 CAD H16 C H sing 1.09 N N
49 CAD H17 C H sing 1.09 N N
50 CAD H18 C H sing 1.09 N N
51 CAE H19 C H sing 1.08 N N
52 CAF H20 C H sing 1.08 N N
53 CAJ H21 C H sing 1.09 N N
54 CAJ H22 C H sing 1.09 N N
55 CAK H23 C H sing 1.09 N N
56 CAL H24 C H sing 1.09 N N
57 CAL H25 C H sing 1.09 N N
58 CAM H26 C H sing 1.09 N N
59 CAM H27 C H sing 1.09 N N
60 CAN H28 C H sing 1.09 N N
61 CAN H29 C H sing 1.09 N N
62 CAO H30 C H sing 1.09 N N
63 CAO H31 C H sing 1.09 N N
64 CBB H32 C H sing 1.09 N N
65 NAS H33 N H sing 0.97 N N



9HG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
9HG 5vse Open in New Window Bound ligand 2 1
9HG 5vsf Open in New Window Bound ligand 2 1