Removed valproic acid files

3 files changed, 0 insertions, 157 deletions

diff --git a/ChEBI_39867 (1).sdf b/ChEBI_39867 (1).sdf
deleted file mode 100644
index 80eff2c..0000000
--- a/ChEBI_39867 (1).sdf
+++ /dev/null
@@ -1,115 +0,0 @@
-
-Mrv0541 12311313022D          
-
- 10  9  0  0  0  0            999 V2000
-   -1.7786   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.4930   -8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2074   -7.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0641   -8.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.0641   -9.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7785   -9.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.7785  -10.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3496   -6.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.3496   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3649   -8.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-  9  4  1  0  0  0  0
-  4  1  1  0  0  0  0
-  1  2  1  0  0  0  0
-  2  3  1  0  0  0  0
-  4  5  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  7  1  0  0  0  0
-  9  8  2  0  0  0  0
-  9 10  1  0  0  0  0
-M  END
-> <ID>
-CHEBI:39867
-
-> <NAME>
-valproic acid
-
-> <DEFINITION>
-A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem.
-
-> <STAR>
-3
-
-> <SECONDARY_ID>
-CHEBI:9926; CHEBI:39858; CHEBI:115217
-
-> <SYNONYM>
-VPA; Valproinsaeure; VALPROIC ACID; n-DPA; DPA; dipropylacetic acid; Di-n-propylessigsaeure; di-n-propylacetic acid; 4-heptanecarboxylic acid; 2-propylvaleric acid; 2-propylpentanoic acid; 2-PROPYL-PENTANOIC ACID; 2-n-propyl-n-valeric acid
-
-> <IUPAC_NAME>
-2-propylpentanoic acid
-
-> <INN>
-valproic acid; acidum valproicum; acido valproico; acide valproique
-
-> <BRAND_NAME>
-Depakene
-
-> <FORMULA>
-C8H16O2
-
-> <MASS>
-144.21140
-
-> <MONOISOTOPIC_MASS>
-144.11503
-
-> <CHARGE>
-0
-
-> <SMILES>
-CCCC(CCC)C(O)=O
-
-> <INCHI>
-InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
-
-> <INCHIKEY>
-NIJJYAXOARWZEE-UHFFFAOYSA-N
-
-> <BEILSTEIN_REGISTRY_NUMBER>
-1750447
-
-> <CAS_REGISTRY_NUMBER>
-99-66-1
-
-> <REAXYS_REGISTRY_NUMBER>
-1750447
-
-> <CHEMIDPLUS>
-99-66-1
-
-> <DRUGBANK_ACCESSION>
-DB00313
-
-> <HMDB_ACCESSION>
-HMDB0001877
-
-> <KEGG_COMPOUND_ACCESSION>
-C07185
-
-> <KEGG_DRUG_ACCESSION>
-D00399
-
-> <LINCS_ACCESSION>
-LSM-4620
-
-> <LIPID_MAPS_INSTANCE_ACCESSION>
-LMFA01020291
-
-> <NIST_CHEMISTRY_WEBBOOK>
-99-66-1
-
-> <PDBECHEM_ACCESSION>
-2PP
-
-> <WIKIPEDIA_ACCESSION>
-Valproic_Acid
-
-> <PUBMED_CITATION>
-11716839; 12475192; 15124690; 15560954; 15578701; 16496131; 16621443; 16759735; 17156483; 17273758; 19280426; 19318486; 23792104; 23810771; 23949302; 24135375; 24200999; 24348849; 8558327; 8681902
-
-$$$$
diff --git a/valproic_acid_binding_energy.sdf b/valproic_acid_binding_energy.sdf
deleted file mode 100644
index 347be36..0000000
--- a/valproic_acid_binding_energy.sdf
+++ /dev/null
@@ -1,32 +0,0 @@
-6lu7cov_valproic_acid_0

- OpenBabel03022010313D

-

- 11 11  0  0  0  0  0  0  0  0999 V2000

-  -35.1260   14.0100   54.2980 C   0  0  0  0  0

-  -35.7440   14.5480   54.2110 C   0  0  0  0  0

-  -36.5230   14.3020   54.3270 C   0  0  0  0  0

-  -34.3460   14.2560   54.1810 C   0  0  0  0  0

-  -34.1860   15.0390   53.9790 C   0  0  0  0  0

-  -34.8060   15.5770   53.8920 C   0  0  0  0  0

-  -34.6470   16.3620   53.6890 C   0  0  0  0  0

-  -33.8870   12.9340   54.4710 O   0  0  0  0  0

-  -33.7270   13.7170   54.2680 C   0  0  0  0  0

-  -32.9480   13.9630   54.1520 O   0  0  0  0  0

-  -32.7660   14.8530   53.9220 H   0  0  0  0  0

-  4  1  1  0  0  0

-  2  1  2  0  0  0

-  6  2  1  0  0  0

-  2  3  1  0  0  0

-  5  4  2  0  0  0

-  4  9  1  0  0  0

-  6  5  1  0  0  0

-  7  6  2  0  0  0

-  9  8  2  0  0  0

- 10  9  1  0  0  0

- 11 10  1  0  0  0

-M  RAD  4   1   2   3   4   5   2   7   3

-M  END

->  <Vina Binding Affinity>

--6.3

-

-$$$$

diff --git a/valproic_acid_inding_energy.csv b/valproic_acid_inding_energy.csv
deleted file mode 100644
index 5ee1df2..0000000
--- a/valproic_acid_inding_energy.csv
+++ /dev/null
@@ -1,10 +0,0 @@
-Ligand,Binding Affinity,rmsd/ub, rmsd/lb

-6lu7cov_valproic_acid,-6.3,0.0,0.0

-6lu7cov_valproic_acid,-6.2,29.292,28.616

-6lu7cov_valproic_acid,-6.2,29.335,28.523

-6lu7cov_valproic_acid,-6.2,29.563,28.743

-6lu7cov_valproic_acid,-6.1,27.663,26.801

-6lu7cov_valproic_acid,-6.0,29.286,28.436

-6lu7cov_valproic_acid,-5.8,16.768,16.696

-6lu7cov_valproic_acid,-5.7,17.007,16.537

-6lu7cov_valproic_acid,-5.6,23.538,23.074