3D structure for N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide (DB04232)

5289389
  -OEChem-10051720313D

54 56  0     1  0  0  0  0  0999 V2000
    2.7581   -1.0734    1.6481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.3135    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -0.7712    3.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    0.2332   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -2.9937    0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.6127   -2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -5.1244   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    3.3761   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.8904    0.8517 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9718   -0.1886   -0.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -3.8137   -0.7177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -1.4489   -0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2682   -0.6192   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4103    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.2882    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.8216   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    0.2545    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.2210   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    1.5194    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.0385   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.5684    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.0875   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.2312   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    2.3524   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.7547   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -0.1246    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158    2.1205   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    0.3618    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    2.6069    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    3.0858   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    1.7275    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.5091   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.1725   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.2967   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.2012    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.6829    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.4224    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.2562    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -3.6962   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.7113    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.9385   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.5517    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.8503   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.7893   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.8605   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -5.3492    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956   -1.1904    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    2.8158   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6769   -0.3228    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825    3.6703    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    2.3487   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    2.7886   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    4.0126   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1741    2.1063    2.0925 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  9  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 46  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CN(CCN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)OCC1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1

> <INCHI_KEY>
DNGGPLKVDUPXFN-GOSISDBHSA-N

> <FORMULA>
C20H23N3O7S

> <MOLECULAR_WEIGHT>
449.478

> <EXACT_MASS>
449.125670795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019554613271284528

> <JCHEM_AVERAGE_POLARIZABILITY>
44.744989273025794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.166550876333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72826009930758

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700174180209562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849667460846613

> <JCHEM_POLAR_SURFACE_AREA>
125.48000000000002

> <JCHEM_REFRACTIVITY>
110.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide (DB04232)

Structure for N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide (DB04232)