3D structure for 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (DB07271)

10024590
  -OEChem-03251823133D

47 48  0     1  0  0  0  0  0999 V2000
   -3.9144    0.6182    2.4494 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    2.1713    1.2313 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    1.8168    1.0903 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.1493   -2.4032 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.9220    2.6557 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -1.9126    0.7101 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.1749   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.7236   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.3839   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -3.0153   -0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    3.1097   -0.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.8798    0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7183   -1.1063    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -2.4571    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    0.2164    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.5529   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.7979   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -3.3951    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.8889   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.9140   -0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1372    2.2598   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    1.2104    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.1396   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.6474   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.6233    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.4120    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.3879   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -0.9175    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -1.4261    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.5210    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -1.2429    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -2.3159   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -2.9351    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -0.2487    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.7386   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.0783   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.1211   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -4.4016   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -3.4618    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.6581    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -3.6868   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.5958   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    3.1183    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    3.8837    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    3.4033   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.0124    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -0.7820   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  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 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC(=O)N1CCCNC(=O)C1CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1

> <INCHI_KEY>
RMDAPSXWBVPVOG-IAPIXIRKSA-N

> <FORMULA>
C17H19F6N3O2

> <MOLECULAR_WEIGHT>
411.3421

> <EXACT_MASS>
411.138146097

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01082327323561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.3250740350000008

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57740643955523

> <JCHEM_PKA_STRONGEST_BASIC>
8.784817328913624

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
87.35250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <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 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (DB07271)

Structure for 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (DB07271)