3D structure for (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine (DB02367)

5287415
  -OEChem-10051719543D

53 54  0     1  0  0  0  0  0999 V2000
    2.3998    1.5559    1.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.6758    0.6885 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    2.3812   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.8229    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -0.8620   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.9293    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -3.5276    1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    0.7767   -3.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    1.6784    0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.0832    0.7055 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0029   -1.6301    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.5364   -2.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -2.0881    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5899   -0.5345   -0.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2329   -2.0135   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.1073    1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -0.3117   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.5933    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -3.6830   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    1.3401    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.8747   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    1.3683    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    1.9030   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    1.6497    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    1.3168   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    0.7138   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    0.2880   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959   -0.3530   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -3.0988    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -0.0034   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -2.6394   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -2.3600   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.6115    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.7083    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -0.9189   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.9011   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -4.2028   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -3.0432   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -4.4098   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    1.1346    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    2.0865   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    1.1726    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.1539   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    1.6053   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    2.2131   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    0.5656   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.4406   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302   -0.1462    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -0.4266   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    1.1582   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -1.2472   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -0.6489   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    0.3450   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  5 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 44  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02367

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

> <INCHI_KEY>
ULDXUWXTVRRUND-SWLSCSKDSA-N

> <FORMULA>
C16H25N3O7S2

> <MOLECULAR_WEIGHT>
435.516

> <EXACT_MASS>
435.113391549

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01959067948168126

> <JCHEM_AVERAGE_POLARIZABILITY>
43.61850044972184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.46222480700000046

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.598124878203459

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.705179416689683

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8652740898735924

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
101.32399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 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 (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine (DB02367)

Structure for (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine (DB02367)