3D structure for 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid (DB03139)

446905
  -OEChem-10051720093D

51 52  0     1  0  0  0  0  0999 V2000
   -2.3179   -3.3721    1.2489 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -1.7465   -3.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.7726   -1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    3.9265    1.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    3.5095   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.4934   -1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.2362   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    0.9078    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.1346    0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8864   -1.0371    0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9824   -2.1500    1.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5745   -2.1084    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.7926    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -1.7442    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.5221   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -2.3962    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -1.3688    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.4102   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    2.0063   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    2.3222   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    2.6976    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    2.9844   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.3401    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    3.5906    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.1538    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0406    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -1.6640    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.5365    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -1.6959    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -3.3916    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -3.4860    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.6225   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -1.1658   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.1822    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -1.0199    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -2.9801    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -3.0968    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -1.8903    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -0.8239    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    1.7604   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    2.8723   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    1.4538   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    3.1463   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    1.1262    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.8844    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    3.5788    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.1066   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    3.8077   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    2.5170    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    4.2456    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    4.0908    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 51  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  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
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCCC(=O)NCCCCCC(O)=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

> <INCHI_KEY>
CMUGHZFPFWNUQT-HUBLWGQQSA-N

> <FORMULA>
C16H27N3O4S

> <MOLECULAR_WEIGHT>
357.468

> <EXACT_MASS>
357.172227057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9970451754145656

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60182598882381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6289516796666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492555702988216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471864089130948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.015823692555465

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
91.51079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid (DB03139)

Structure for 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid (DB03139)