![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
H9V : Summary
Code ![](/pdbe/static/images/help.png)
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H9V
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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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(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
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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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C17 H12 Cl F3 N2
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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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336.739 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 |
c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F |
SMILES
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CACTVS |
3.385 |
FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF |
Canonical SMILES
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CACTVS |
3.385 |
FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XHUZEPHBFHVYMY-YQQAZPJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (23 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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2018-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2018-06-29
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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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H9V : Atoms of Molecule
Total Number of Atoms: 35
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-1.559 |
-0.013 |
0.781 |
2 |
N2 |
N |
N1 |
N |
N |
N |
0 |
-6.622 |
-2.191 |
0.382 |
3 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
-1.327 |
-0.806 |
-1.471 |
4 |
C4 |
C |
C3 |
N |
Y |
N |
0 |
0.045 |
-0.708 |
-1.371 |
5 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
0.625 |
-0.265 |
-0.183 |
6 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
-0.187 |
0.083 |
0.895 |
7 |
C8 |
C |
C6 |
N |
Y |
N |
0 |
2.7 |
1.091 |
0.102 |
8 |
C9 |
C |
C7 |
N |
Y |
N |
0 |
4.075 |
1.184 |
0.207 |
9 |
C10 |
C |
C8 |
N |
Y |
N |
0 |
4.856 |
0.043 |
0.143 |
10 |
C11 |
C |
C9 |
N |
Y |
N |
0 |
4.267 |
-1.197 |
-0.028 |
11 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
2.893 |
-1.304 |
-0.134 |
12 |
C13 |
C |
C11 |
S |
N |
N |
0 |
-3.627 |
-0.568 |
-0.514 |
13 |
C14 |
C |
C12 |
R |
N |
N |
0 |
-4.363 |
0.769 |
-0.311 |
14 |
C15 |
C |
C13 |
R |
N |
N |
0 |
-4.319 |
-1.033 |
0.78 |
15 |
C16 |
C |
C14 |
N |
N |
N |
0 |
-3.498 |
1.998 |
-0.596 |
16 |
C17 |
C |
C15 |
N |
N |
N |
0 |
-5.619 |
-1.686 |
0.555 |
17 |
C2 |
C |
C16 |
N |
Y |
N |
0 |
-2.129 |
-0.459 |
-0.398 |
18 |
C7 |
C |
C17 |
N |
Y |
N |
0 |
2.1 |
-0.157 |
-0.069 |
19 |
F1 |
F |
F1 |
N |
N |
N |
0 |
2.319 |
-2.515 |
-0.301 |
20 |
F2 |
F |
F2 |
N |
N |
N |
0 |
1.939 |
2.204 |
0.171 |
21 |
F3 |
F |
F3 |
N |
N |
N |
0 |
-4.252 |
3.158 |
-0.384 |
22 |
N1 |
N |
N2 |
N |
N |
N |
0 |
-4.425 |
0.403 |
1.122 |
23 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
6.583 |
0.169 |
0.276 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.19 |
0.256 |
1.615 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.777 |
-1.154 |
-2.389 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.67 |
-0.979 |
-2.209 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.256 |
0.428 |
1.817 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
4.541 |
2.15 |
0.34 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.882 |
-2.084 |
-0.078 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.946 |
-1.113 |
-1.403 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.337 |
0.813 |
-0.797 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.668 |
-1.596 |
1.448 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.636 |
1.998 |
0.071 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.157 |
1.971 |
-1.631 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.331 |
0.616 |
1.51 |
H9V : Chemical Bonds
Total Number of Bonds: 37
H9V : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
H9V |
6uap ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724455501023) |
Bound ligand
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4 |
1 |
H9V |
6ub9 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724455501023) |
Bound ligand
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4 |
1 |
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