3D structure for (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07200)

5275422
  -OEChem-10051720583D

54 56  0     1  0  0  0  0  0999 V2000
   -0.8929   -3.0642    0.9601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    1.7588    1.2124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684    0.6339   -0.5931 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172   -0.4119    1.2320 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.1960   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.9538   -2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -2.5803    1.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.5011   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4256   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.3835   -0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.9928    0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7140    0.3741    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.9874    1.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6798   -0.7706    0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2014    2.5189    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    3.1072    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.6037   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -2.0132    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.9431   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -2.0617    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    2.8417   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    2.5409    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -2.4461   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.8772   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -3.6645   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.1114   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    1.9046    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.2117   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.8425    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.2736   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.7534    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.6872    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.2019    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9208    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.2615    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -0.4206    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.9868   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.8205    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    4.1919    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.8994   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    3.5954   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    3.0054   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.6888    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.4562    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    3.3087    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.9192   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.4662   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -3.2845    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -4.1841   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -5.0020   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.7566    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.9894   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    2.6519    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.1198   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1

> <INCHI_KEY>
ZNCZVHCYBGHCHA-XPIZARPCSA-N

> <FORMULA>
C22H22F3NO5S

> <MOLECULAR_WEIGHT>
469.474

> <EXACT_MASS>
469.117078124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9930506488181208

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77069619607154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.007473362000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.757940173878354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099119917113135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4510113448997133

> <JCHEM_POLAR_SURFACE_AREA>
94.91

> <JCHEM_REFRACTIVITY>
109.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-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)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07200)

Structure for (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID (DB07200)