3D structure for 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid (DB03124)

5287429
  -OEChem-10051720093D

52 53  0     1  0  0  0  0  0999 V2000
    3.3201    1.0334   -1.8732 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    2.4422   -1.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.3403   -3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -1.6256    1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0617   -1.9510   -1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    0.3697    2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0887    2.8266    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    1.7331    1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -2.6297   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -1.5673    0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.1677   -1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -0.2344   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.4670   -0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4917    0.5712    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    0.2064    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722    0.7187   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.8285   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.4781    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.0330    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    1.1035   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -0.8428    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.3751    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.7612    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -1.7077   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.2536   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    1.7506    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -0.4136    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.5905    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5854    0.5084    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7540   -2.6141   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178    1.7911    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.5500    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391   -0.7026    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.6521    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    0.0873    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -0.8297   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1843    0.3989   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971    1.1589   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.3158   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.7420    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.0737   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.3472    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.4985   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.9641   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    2.5991    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    2.3120    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983   -2.0660   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648   -3.4644   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958   -2.9902    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -0.4454    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1818    3.5152    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -3.3901   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 29  1  0  0  0  0
  6 50  1  0  0  0  0
  7 31  1  0  0  0  0
  7 51  1  0  0  0  0
  8 31  2  0  0  0  0
  9 32  1  0  0  0  0
  9 52  1  0  0  0  0
 10 32  2  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBAHOXPDTNUYCX-INIZCTEOSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)C1=CC=C(CNS(=O)(=O)C2=CC(C(O)=O)=C(O)C=C2)C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1

> <INCHI_KEY>
LBAHOXPDTNUYCX-INIZCTEOSA-N

> <FORMULA>
C20H20N2O9S

> <MOLECULAR_WEIGHT>
464.446

> <EXACT_MASS>
464.088950938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999035925831292

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72718116444082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.340320878333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.890954738622002

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4208691420119055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1631939186696907

> <JCHEM_POLAR_SURFACE_AREA>
187.16999999999996

> <JCHEM_REFRACTIVITY>
111.10239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid (DB03124)

Structure for 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid (DB03124)