Chemical Components in the PDB

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CG9 : Summary

Code

CG9

One-letter code

X

Molecule name

6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
OpenEye OEToolkits 1.7.6 6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine

Formula

C23 H21 N7 O

Formal charge

0

Molecular weight

411.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
SMILES CACTVS 3.385 C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6
Canonical SMILES CACTVS 3.385 C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6

IUPAC InChI

InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)

IUPAC InChI key

XSMSNFMDVXXHGJ-UHFFFAOYSA-N
CG9

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-19

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



CG9 : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 -6.697 0.099 0.946
2 C02 C C02 N N N 0 -5.411 -0.732 0.936
3 N03 N N03 N N N 0 -4.405 -0.06 0.101
4 C04 C C04 N N N 0 -4.901 0.117 -1.271
5 C05 C C05 N N N 0 -6.192 0.941 -1.239
6 O06 O O06 N N N 0 -7.147 0.289 -0.398
7 C07 C C07 N Y N 0 -3.195 -0.763 0.111
8 C08 C C08 N Y N 0 -3.079 -1.936 0.845
9 C09 C C09 N Y N 0 -1.885 -2.629 0.854
10 C10 C C10 N Y N 0 -0.8 -2.154 0.129
11 N11 N N11 N N N 0 0.41 -2.857 0.138
12 C12 C C12 N Y N 0 1.611 -2.17 0.054
13 N13 N N13 N Y N 0 1.623 -0.854 0.076
14 C14 C C14 N Y N 0 2.777 -0.167 -0.004
15 C15 C C15 N Y N 0 3.97 -0.809 -0.11
16 N16 N N16 N Y N 0 4.007 -2.177 -0.137
17 C17 C C17 N Y N 0 5.015 -3.086 -0.233
18 C18 C C18 N Y N 0 4.447 -4.316 -0.209
19 N19 N N19 N Y N 0 3.126 -4.17 -0.101
20 C20 C C20 N Y N 0 2.834 -2.882 -0.049
21 C21 C C21 N Y N 0 2.746 1.316 0.024
22 C22 C C22 N Y N 0 3.942 2.039 -0.065
23 C23 C C23 N Y N 0 3.931 3.4 -0.041
24 C24 C C24 N Y N 0 2.716 4.09 0.073
25 C25 C C25 N Y N 0 2.378 5.463 0.125
26 N26 N N26 N Y N 0 1.086 5.571 0.235
27 N27 N N27 N Y N 0 0.504 4.298 0.262
28 C28 C C28 N Y N 0 1.509 3.369 0.162
29 C29 C C29 N Y N 0 1.532 1.98 0.132
30 C30 C C30 N Y N 0 -0.917 -0.981 -0.606
31 C31 C C31 N Y N 0 -2.112 -0.29 -0.619
32 H1 H H1 N N N 0 -7.464 -0.424 1.517
33 H2 H H2 N N N 0 -6.5 1.069 1.404
34 H3 H H3 N N N 0 -5.034 -0.83 1.954
35 H4 H H4 N N N 0 -5.621 -1.721 0.528
36 H5 H H5 N N N 0 -4.151 0.64 -1.865
37 H6 H H6 N N N 0 -5.102 -0.858 -1.714
38 H7 H H7 N N N 0 -5.98 1.935 -0.846
39 H8 H H8 N N N 0 -6.594 1.027 -2.249
40 H9 H H9 N N N 0 -3.922 -2.305 1.409
41 H10 H H10 N N N 0 -1.794 -3.541 1.426
42 H11 H H11 N N N 0 0.409 -3.825 0.203
43 H12 H H12 N N N 0 4.887 -0.242 -0.174
44 H13 H H13 N N N 0 6.07 -2.869 -0.314
45 H14 H H14 N N N 0 4.976 -5.256 -0.268
46 H15 H H15 N N N 0 4.881 1.512 -0.153
47 H16 H H16 N N N 0 4.859 3.949 -0.109
48 H17 H H17 N N N 0 3.077 6.286 0.08
49 H19 H H19 N N N 0 0.611 1.419 0.196
50 H20 H H20 N N N 0 -0.073 -0.611 -1.17
51 H21 H H21 N N N 0 -2.204 0.619 -1.194
52 H18 H H18 N N N 0 -0.444 4.106 0.339



CG9 : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O06 C01 O C sing 1.43 N N
2 O06 C05 O C sing 1.43 N N
3 C04 C05 C C sing 1.53 N N
4 C04 N03 C N sing 1.47 N N
5 C02 C01 C C sing 1.53 N N
6 C02 N03 C N sing 1.47 N N
7 C08 C09 C C doub 1.38 N Y
8 C08 C07 C C sing 1.39 N Y
9 N03 C07 N C sing 1.4 N N
10 C09 C10 C C sing 1.39 N Y
11 C07 C31 C C doub 1.39 N Y
12 C10 N11 C N sing 1.4 N N
13 C10 C30 C C doub 1.39 N Y
14 C31 C30 C C sing 1.38 N Y
15 N11 C12 N C sing 1.39 N N
16 N19 C18 N C sing 1.33 N Y
17 N19 C20 N C doub 1.32 N Y
18 C12 C20 C C sing 1.42 N Y
19 C12 N13 C N doub 1.32 N Y
20 C18 C17 C C doub 1.36 N Y
21 C20 N16 C N sing 1.37 N Y
22 N13 C14 N C sing 1.35 N Y
23 C17 N16 C N sing 1.36 N Y
24 N16 C15 N C sing 1.37 N Y
25 C14 C15 C C doub 1.36 N Y
26 C14 C21 C C sing 1.48 N N
27 C22 C21 C C doub 1.4 N Y
28 C22 C23 C C sing 1.36 N Y
29 C21 C29 C C sing 1.39 N Y
30 C23 C24 C C doub 1.4 N Y
31 C29 C28 C C doub 1.39 N Y
32 C24 C28 C C sing 1.41 N Y
33 C24 C25 C C sing 1.41 N Y
34 C28 N27 C N sing 1.37 N Y
35 C25 N26 C N doub 1.3 N Y
36 N27 N26 N N sing 1.4 N Y
37 C01 H1 C H sing 1.09 N N
38 C01 H2 C H sing 1.09 N N
39 C02 H3 C H sing 1.09 N N
40 C02 H4 C H sing 1.09 N N
41 C04 H5 C H sing 1.09 N N
42 C04 H6 C H sing 1.09 N N
43 C05 H7 C H sing 1.09 N N
44 C05 H8 C H sing 1.09 N N
45 C08 H9 C H sing 1.08 N N
46 C09 H10 C H sing 1.08 N N
47 N11 H11 N H sing 0.97 N N
48 C15 H12 C H sing 1.08 N N
49 C17 H13 C H sing 1.08 N N
50 C18 H14 C H sing 1.08 N N
51 C22 H15 C H sing 1.08 N N
52 C23 H16 C H sing 1.08 N N
53 C25 H17 C H sing 1.08 N N
54 C29 H19 C H sing 1.08 N N
55 C30 H20 C H sing 1.08 N N
56 C31 H21 C H sing 1.08 N N
57 N27 H18 N H sing 0.97 N N



CG9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CG9 4puz Open in New Window Bound ligand 2 1