3D structure for (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07199)

15991559
  -OEChem-10051720583D

62 64  0     1  0  0  0  0  0999 V2000
   -1.3968   -2.5400    1.0887 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    1.2682   -2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -0.5285   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -3.3765    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4765   -0.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6050   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5250    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.7586   -1.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.7443    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0345   -0.2324    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.3806    1.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6924   -0.7073    0.9308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9412    2.1688    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    2.3310    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.4008   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.6196    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.4593   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.4966    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.3892    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    2.0874   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.2354   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817    0.5089   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    1.7526    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -3.1932   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.6635   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    0.8142    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    0.5880    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    0.2979   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.5416    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    1.9390    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.1843    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.2421   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.1981    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.6757    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.8062    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.3460    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.9115   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    2.4594    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    3.3675    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    0.4371    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    1.3245    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    1.8692    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    1.0517   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    2.5996   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.5500   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.0610   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -4.1137    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.1693   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.3197    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -3.9081   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.9050   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.2593   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    1.9544    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    2.5246   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    2.5548    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3459    1.7738    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -1.1502    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742   -0.3769    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847    0.3760    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346   -1.2469   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.2549   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395   -0.3678   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 47  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 17 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

> <INCHI_KEY>
SWYJAQWTBADJTB-RHGYRFJNSA-N

> <FORMULA>
C24H30N2O5S

> <MOLECULAR_WEIGHT>
458.57

> <EXACT_MASS>
458.18754277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9977738937774896

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66876551206592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.483213356469119

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.395976018532598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612189188304605

> <JCHEM_PKA_STRONGEST_BASIC>
2.0687718992427033

> <JCHEM_POLAR_SURFACE_AREA>
107.79999999999998

> <JCHEM_REFRACTIVITY>
120.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 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 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07199)

Structure for (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07199)