Dear there,
I am currently working on molecular docking of a particular ligand, phenethyl
isothiocyanate. The SDF file can be found in ChemBank, and what I need to do
is simply to change the file into PDB file. But when the conversion was done, I
found all the double bonds (in benzole or S=C=N-) were missing. I have no idea
what is going on, and how should I deal with that.
Thanks in advance.
The SDF code is shown below
1049672
SMI2MOL
11 11 0 0 0 0 0 0 0 0999 V2000
-3.0700 2.5700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 11 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
M END
> <ChembankId>
1049672
> <SMILES>
S=C=NCCc1ccccc1
> <InChI>
1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
$$$$
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