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627 : Summary
Code
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627
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One-letter code
|
X
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Molecule name
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N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
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Synonyms
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Danusertib
PHA-739358
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Systematic names
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Formula
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C26 H30 N6 O3
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Formal charge
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0
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Molecular weight
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474.555 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5 |
SMILES
|
CACTVS |
3.385 |
CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC |
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IUPAC InChI | InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 |
IUPAC InChI key | XKFTZKGMDDZMJI-HSZRJFAPSA-N |
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wwPDB Information |
Atom count
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65 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-09-08
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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627 : Atoms of Molecule
Total Number of Atoms: 65
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.677 |
-0.574 |
-0.521 |
2 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
2.18 |
2.846 |
-0.891 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
0.49 |
1.507 |
-0.471 |
4 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
0.795 |
2.76 |
-0.709 |
5 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-0.795 |
1.003 |
-0.234 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-1.856 |
1.834 |
-0.24 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.21 |
1.303 |
0.009 |
8 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-1.698 |
3.021 |
-0.45 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-4.312 |
2.164 |
0.004 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-5.573 |
1.666 |
0.236 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-4.658 |
-0.554 |
0.477 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-3.394 |
-0.062 |
0.245 |
13 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
2.698 |
1.605 |
-0.754 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.681 |
0.758 |
-0.494 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
2.223 |
-0.64 |
-0.335 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
3.994 |
0.834 |
-0.787 |
17 |
N17 |
N |
N17 |
N |
N |
N |
0 |
-7.029 |
-0.194 |
0.711 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-6.992 |
-1.645 |
0.94 |
19 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-8.4 |
-2.143 |
1.272 |
20 |
N20 |
N |
N20 |
N |
N |
N |
0 |
-9.308 |
-1.811 |
0.165 |
21 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-9.345 |
-0.359 |
-0.064 |
22 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-7.937 |
0.138 |
-0.396 |
23 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-8.929 |
-2.527 |
-1.06 |
24 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-5.753 |
0.306 |
0.476 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
4.548 |
-1.6 |
-0.456 |
26 |
O26 |
O |
O26 |
N |
N |
N |
0 |
4.161 |
-2.704 |
-0.134 |
27 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
6.642 |
-0.559 |
0.308 |
28 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
6.914 |
0.78 |
0.1 |
29 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
6.953 |
-1.147 |
1.52 |
30 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
7.497 |
1.531 |
1.103 |
31 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
7.536 |
-0.396 |
2.523 |
32 |
C20 |
C |
C20 |
R |
N |
N |
0 |
6.002 |
-1.377 |
-0.784 |
33 |
C35 |
C |
C35 |
N |
Y |
N |
0 |
7.807 |
0.944 |
2.315 |
34 |
C36 |
C |
C36 |
N |
N |
N |
0 |
7.767 |
-2.641 |
-1.798 |
35 |
O34 |
O |
O34 |
N |
N |
N |
0 |
6.666 |
-2.638 |
-0.887 |
36 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.783 |
-1.296 |
-1.086 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.669 |
1.212 |
-0.019 |
38 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.173 |
3.219 |
-0.182 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.546 |
-0.73 |
0.245 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-6.425 |
2.33 |
0.232 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.801 |
-1.609 |
0.659 |
42 |
H181 |
H |
H181 |
N |
N |
N |
0 |
-6.631 |
-2.146 |
0.041 |
43 |
H182 |
H |
H182 |
N |
N |
N |
0 |
-6.323 |
-1.865 |
1.772 |
44 |
H221 |
H |
H221 |
N |
N |
N |
0 |
-7.957 |
1.219 |
-0.537 |
45 |
H222 |
H |
H222 |
N |
N |
N |
0 |
-7.587 |
-0.342 |
-1.31 |
46 |
H191 |
H |
H191 |
N |
N |
N |
0 |
-8.38 |
-3.224 |
1.413 |
47 |
H192 |
H |
H192 |
N |
N |
N |
0 |
-8.75 |
-1.663 |
2.186 |
48 |
H211 |
H |
H211 |
N |
N |
N |
0 |
-10.014 |
-0.139 |
-0.896 |
49 |
H212 |
H |
H212 |
N |
N |
N |
0 |
-9.705 |
0.141 |
0.835 |
50 |
H231 |
H |
H231 |
N |
N |
N |
0 |
-8.975 |
-3.601 |
-0.881 |
51 |
H232 |
H |
H232 |
N |
N |
N |
0 |
-9.617 |
-2.263 |
-1.863 |
52 |
H233 |
H |
H233 |
N |
N |
N |
0 |
-7.915 |
-2.249 |
-1.345 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
6.083 |
-0.844 |
-1.731 |
54 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.672 |
1.24 |
-0.847 |
55 |
H29 |
H |
H29 |
N |
N |
N |
0 |
6.74 |
-2.193 |
1.683 |
56 |
H31 |
H |
H31 |
N |
N |
N |
0 |
7.71 |
2.578 |
0.94 |
57 |
H33 |
H |
H33 |
N |
N |
N |
0 |
7.778 |
-0.855 |
3.47 |
58 |
H35 |
H |
H35 |
N |
N |
N |
0 |
8.263 |
1.53 |
3.099 |
59 |
H361 |
H |
H361 |
N |
N |
N |
0 |
8.217 |
-3.634 |
-1.819 |
60 |
H362 |
H |
H362 |
N |
N |
N |
0 |
7.414 |
-2.381 |
-2.796 |
61 |
H363 |
H |
H363 |
N |
N |
N |
0 |
8.509 |
-1.912 |
-1.474 |
62 |
HN5 |
H |
HN5 |
N |
N |
N |
0 |
-0.922 |
0.056 |
-0.067 |
63 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
2.681 |
3.655 |
-1.082 |
64 |
H151 |
H |
H151 |
N |
N |
N |
0 |
1.995 |
-1.014 |
0.664 |
65 |
H161 |
H |
H161 |
N |
N |
N |
0 |
4.457 |
0.93 |
-1.769 |
627 : Chemical Bonds
Total Number of Bonds: 69
627 : Used in PDB Entries
Total Number of PDB Entries: 6
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