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ZNM : Summary
Code ![](/pdbe/static/images/help.png)
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ZNM
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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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3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
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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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C27 H31 F5 N4 O
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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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522.553 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 |
12.01 |
FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO |
SMILES
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CACTVS |
3.385 |
C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GQCXHIKRWBIQMD-AKJBCIBTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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68 (37 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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2021-05-11
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-28
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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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ZNM : Atoms of Molecule
Total Number of Atoms: 68
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
N |
N |
0 |
4.84 |
-0.745 |
-0.218 |
2 |
C14 |
C |
C2 |
N |
Y |
N |
0 |
3.045 |
0.869 |
0.507 |
3 |
C5 |
C |
C3 |
N |
Y |
N |
0 |
4.281 |
0.637 |
0.011 |
4 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
4.894 |
1.925 |
-0.228 |
5 |
C11 |
C |
C5 |
N |
Y |
N |
0 |
3.932 |
2.893 |
0.162 |
6 |
C7 |
C |
C6 |
N |
Y |
N |
0 |
6.144 |
2.305 |
-0.726 |
7 |
C8 |
C |
C7 |
N |
Y |
N |
0 |
6.393 |
3.652 |
-0.817 |
8 |
C9 |
C |
C8 |
N |
Y |
N |
0 |
5.459 |
4.601 |
-0.437 |
9 |
C10 |
C |
C9 |
N |
Y |
N |
0 |
4.213 |
4.253 |
0.058 |
10 |
C1 |
C |
C10 |
N |
N |
N |
0 |
4.213 |
-1.576 |
2.058 |
11 |
C2 |
C |
C11 |
R |
N |
N |
0 |
3.968 |
-1.742 |
0.557 |
12 |
N12 |
N |
N1 |
N |
Y |
N |
0 |
2.829 |
2.217 |
0.6 |
13 |
C15 |
C |
C12 |
R |
N |
N |
0 |
2.088 |
-0.237 |
0.884 |
14 |
N17 |
N |
N2 |
N |
N |
N |
0 |
2.551 |
-1.487 |
0.26 |
15 |
C18 |
C |
C13 |
N |
N |
N |
0 |
1.715 |
-2.622 |
0.672 |
16 |
C19 |
C |
C14 |
N |
N |
N |
0 |
1.848 |
-3.752 |
-0.352 |
17 |
C20 |
C |
C15 |
N |
N |
N |
0 |
0.871 |
-4.875 |
-0.002 |
18 |
O21 |
O |
O1 |
N |
N |
N |
0 |
-0.465 |
-4.368 |
-0.024 |
19 |
F22 |
F |
F1 |
N |
N |
N |
0 |
1.557 |
-3.261 |
-1.629 |
20 |
F23 |
F |
F2 |
N |
N |
N |
0 |
3.156 |
-4.248 |
-0.331 |
21 |
C24 |
C |
C16 |
N |
Y |
N |
0 |
0.705 |
0.098 |
0.389 |
22 |
C25 |
C |
C17 |
N |
Y |
N |
0 |
0.404 |
-0.025 |
-0.957 |
23 |
C26 |
C |
C18 |
N |
Y |
N |
0 |
-0.865 |
0.283 |
-1.414 |
24 |
C27 |
C |
C19 |
N |
Y |
N |
0 |
-1.837 |
0.716 |
-0.521 |
25 |
C28 |
C |
C20 |
N |
Y |
N |
0 |
-1.533 |
0.838 |
0.828 |
26 |
C29 |
C |
C21 |
N |
Y |
N |
0 |
-0.264 |
0.524 |
1.281 |
27 |
F30 |
F |
F3 |
N |
N |
N |
0 |
0.031 |
0.637 |
2.595 |
28 |
N31 |
N |
N3 |
N |
N |
N |
0 |
-3.119 |
1.028 |
-0.98 |
29 |
C32 |
C |
C22 |
N |
N |
N |
0 |
-4.144 |
1.484 |
-0.038 |
30 |
C33 |
C |
C23 |
N |
N |
N |
0 |
-5.27 |
2.302 |
-0.695 |
31 |
N34 |
N |
N4 |
N |
N |
N |
0 |
-6.195 |
1.537 |
0.17 |
32 |
C35 |
C |
C24 |
N |
N |
N |
0 |
-5.22 |
0.426 |
0.267 |
33 |
C36 |
C |
C25 |
N |
N |
N |
0 |
-7.393 |
1.125 |
-0.574 |
34 |
C37 |
C |
C26 |
N |
N |
N |
0 |
-8.43 |
0.562 |
0.4 |
35 |
C38 |
C |
C27 |
N |
N |
N |
0 |
-9.677 |
0.133 |
-0.376 |
36 |
F39 |
F |
F4 |
N |
N |
N |
0 |
-10.626 |
-0.382 |
0.515 |
37 |
F40 |
F |
F5 |
N |
N |
N |
0 |
1.35 |
-0.445 |
-1.825 |
38 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.813 |
-0.981 |
-1.282 |
39 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.866 |
-0.793 |
0.145 |
40 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.88 |
1.572 |
-1.025 |
41 |
H4 |
H |
H4 |
N |
N |
N |
0 |
7.349 |
3.983 |
-1.197 |
42 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.71 |
5.647 |
-0.531 |
43 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.493 |
5.003 |
0.351 |
44 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.956 |
-0.56 |
2.357 |
45 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.594 |
-2.284 |
2.608 |
46 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.264 |
-1.764 |
2.277 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.225 |
-2.759 |
0.257 |
48 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.015 |
2.631 |
0.928 |
49 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.071 |
-0.353 |
1.968 |
50 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.04 |
-2.978 |
1.649 |
51 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.673 |
-2.305 |
0.728 |
52 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.966 |
-5.68 |
-0.731 |
53 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.098 |
-5.258 |
0.993 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-1.14 |
-5.028 |
0.189 |
55 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.1 |
0.188 |
-2.464 |
56 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.288 |
1.175 |
1.524 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-5.395 |
2.101 |
-1.759 |
58 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.331 |
0.942 |
-1.923 |
59 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.724 |
1.952 |
0.853 |
60 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.232 |
3.366 |
-0.465 |
61 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-5.33 |
-0.325 |
-0.515 |
62 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-5.144 |
-0.005 |
1.265 |
63 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-7.812 |
1.987 |
-1.093 |
64 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-7.123 |
0.359 |
-1.301 |
65 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-8.011 |
-0.3 |
0.919 |
66 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-8.7 |
1.328 |
1.126 |
67 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-10.097 |
0.994 |
-0.895 |
68 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-9.408 |
-0.633 |
-1.103 |
ZNM : Chemical Bonds
Total Number of Bonds: 72
ZNM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ZNM |
7msa ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725733313165) |
Bound ligand
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2 |
1 |
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