diff options
| -rw-r--r-- | ChEBI_39867 (1).sdf | 115 | ||||
| -rw-r--r-- | valproic_acid_binding_energy.sdf | 32 | ||||
| -rw-r--r-- | valproic_acid_inding_energy.csv | 10 |
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
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