3D structure for N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE (DB07231)

23647361
  -OEChem-10051720583D

60 62  0     1  0  0  0  0  0999 V2000
   -1.5089   -2.4046   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.4704    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.3375   -2.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -1.5066    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    0.6003    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -2.4280    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.3010   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.3759   -0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.1083    1.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.2691    0.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9490    0.8581   -0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9911   -1.5860   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    0.1934   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.3019   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    2.3417   -0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8552   -0.0347    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.0172   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6098   -1.5034    0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0597   -0.6846   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    2.6456    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    3.2113   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -0.5986    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.4050    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    4.1054    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    0.2160    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.3124    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847    1.5335    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4702   -0.8204    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    1.6231   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221   -0.7306   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    0.4912   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.1453    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.7193   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.8679   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.4048   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    1.2812   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -0.2573   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    0.4263   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -0.4642   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.6057   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.5248   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -1.5295    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.8058    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    2.0441    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    2.3766    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    3.1118   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    2.9321   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    4.2689   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    4.2301    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    4.7591    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.4415    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.6620    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -1.0870    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313   -0.5391    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.1681    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    2.4210    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -1.7771    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.5742   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9821   -1.6118   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    0.5610   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 53  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
MERYMLLGRCNRKE-HILJTLORSA-N

> <FORMULA>
C22H29N3O6

> <MOLECULAR_WEIGHT>
431.4822

> <EXACT_MASS>
431.205635675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999361939260327

> <JCHEM_AVERAGE_POLARIZABILITY>
44.541828116720474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0058017223333326

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.139531356317079

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.810283481520772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3288127319227874

> <JCHEM_POLAR_SURFACE_AREA>
128.33999999999997

> <JCHEM_REFRACTIVITY>
109.91529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE (DB07231)

Structure for N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE (DB07231)