3D structure for (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate (DB08408)

25011727
  -OEChem-10051721203D

54 53  0     1  0  0  0  0  0999 V2000
   -5.8902   -1.1348   -0.4752 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -1.0614   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    2.8380    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    3.4839    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -2.3392   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.9867   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.3769    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.2436    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.2087   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    1.7669    0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0193   -0.0060   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.7572   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.2997   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -3.2437    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.3225    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -2.1898   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -3.6433   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -4.4890    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.6747    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.6580    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.7661    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.9318    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.3555   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.0154   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.9900    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.3784   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.2857   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.2868   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.0304   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    1.6029   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.1839   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.9260   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.6197   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    3.0646    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.4479    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -2.7952   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -4.0033   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -4.4383    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -4.2434    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -4.9232   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -5.2632    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.4269    2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.8153    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -2.3325    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.7134    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    1.4826    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.2805    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.9942    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.0643    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.3802   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.3158   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.0840   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    1.0080   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0595   -0.5753   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 54  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 22  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1

> <INCHI_KEY>
KVQSHCZSRKQWCB-LBPRGKRZSA-N

> <FORMULA>
C16H30N2O5S

> <MOLECULAR_WEIGHT>
362.485

> <EXACT_MASS>
362.18754277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008517240545941953

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78431319298981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.7073801070000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687235523806784

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070384458164266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.011971186160626

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
93.55879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 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 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate (DB08408)

Structure for (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate (DB08408)