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KSM : Summary
Code ![](/pdbe/static/images/help.png)
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KSM
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H23 Cl N6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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406.911 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C |
SMILES
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CACTVS |
3.341 |
C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C5)C)Cl |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VWJPPYCULHDHBB-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2008-04-17
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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KSM : 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 |
CL24 |
CL |
CL24 |
N |
N |
N |
0 |
4.128 |
0.416 |
-2.341 |
2 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
4.404 |
1.091 |
-0.766 |
3 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
5.026 |
2.319 |
-0.638 |
4 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
5.246 |
2.856 |
0.617 |
5 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
4.845 |
2.169 |
1.748 |
6 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
4.223 |
0.941 |
1.628 |
7 |
C20 |
C |
C20 |
N |
N |
N |
0 |
3.788 |
0.192 |
2.861 |
8 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
3.995 |
0.4 |
0.369 |
9 |
N10 |
N |
N10 |
N |
N |
N |
0 |
3.36 |
-0.839 |
0.244 |
10 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
1.982 |
-0.903 |
0.134 |
11 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
1.315 |
-2.2 |
0.041 |
12 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.746 |
-3.503 |
0.034 |
13 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
0.667 |
-4.282 |
-0.076 |
14 |
N8 |
N |
N8 |
N |
Y |
N |
0 |
1.271 |
0.202 |
0.119 |
15 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.085 |
0.172 |
0.012 |
16 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-0.807 |
1.372 |
-0.001 |
17 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
-2.178 |
1.35 |
-0.108 |
18 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
-2.857 |
0.139 |
-0.205 |
19 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-2.155 |
-1.057 |
-0.193 |
20 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.773 |
-1.049 |
-0.086 |
21 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.063 |
-2.244 |
-0.069 |
22 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.411 |
-3.541 |
-0.137 |
23 |
N30 |
N |
N30 |
N |
N |
N |
0 |
-4.251 |
0.127 |
-0.313 |
24 |
C35 |
C |
C35 |
N |
N |
N |
0 |
-4.855 |
-0.684 |
0.753 |
25 |
C34 |
C |
C34 |
N |
N |
N |
0 |
-6.372 |
-0.736 |
0.553 |
26 |
N33 |
N |
N33 |
N |
N |
N |
0 |
-6.912 |
0.631 |
0.565 |
27 |
C32 |
C |
C32 |
S |
N |
N |
0 |
-6.307 |
1.442 |
-0.501 |
28 |
C43 |
C |
C43 |
N |
N |
N |
0 |
-6.878 |
2.861 |
-0.448 |
29 |
C31 |
C |
C31 |
N |
N |
N |
0 |
-4.791 |
1.494 |
-0.301 |
30 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.34 |
2.858 |
-1.519 |
31 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.733 |
3.816 |
0.715 |
32 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.019 |
2.592 |
2.726 |
33 |
H20 |
H |
H20 |
N |
N |
N |
0 |
2.768 |
0.479 |
3.119 |
34 |
H20A |
H |
H20A |
N |
N |
N |
0 |
3.826 |
-0.879 |
2.668 |
35 |
H20B |
H |
H20B |
N |
N |
N |
0 |
4.454 |
0.436 |
3.688 |
36 |
HN10 |
H |
HN10 |
N |
N |
N |
0 |
3.886 |
-1.654 |
0.235 |
37 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.771 |
-3.837 |
0.103 |
38 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-0.286 |
2.315 |
0.074 |
39 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-2.731 |
2.278 |
-0.117 |
40 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-2.685 |
-1.995 |
-0.269 |
41 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.421 |
-3.913 |
-0.228 |
42 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-4.449 |
-1.694 |
0.716 |
43 |
H35A |
H |
H35A |
N |
N |
N |
0 |
-4.631 |
-0.237 |
1.722 |
44 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-6.596 |
-1.207 |
-0.403 |
45 |
H34A |
H |
H34A |
N |
N |
N |
0 |
-6.825 |
-1.313 |
1.359 |
46 |
HN33 |
H |
HN33 |
N |
N |
N |
0 |
-7.918 |
0.623 |
0.487 |
47 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-6.532 |
0.996 |
-1.469 |
48 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-6.653 |
3.308 |
0.52 |
49 |
H43A |
H |
H43A |
N |
N |
N |
0 |
-6.429 |
3.462 |
-1.239 |
50 |
H43B |
H |
H43B |
N |
N |
N |
0 |
-7.958 |
2.823 |
-0.589 |
51 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.566 |
1.966 |
0.656 |
52 |
H31A |
H |
H31A |
N |
N |
N |
0 |
-4.337 |
2.071 |
-1.107 |
KSM : Chemical Bonds
Total Number of Bonds: 56
KSM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
KSM |
2zm4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724728763426) |
Bound ligand
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1 |
1 |
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