3D structure for BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE (DB07219)

22850133
  -OEChem-10051720583D

69 71  0     1  0  0  0  0  0999 V2000
   -3.7192   -0.6842   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.1596    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.0604   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    1.8441   -2.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.6967    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -3.0065   -1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.1495   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    1.3012   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -1.7067    0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    1.5581   -0.9784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3108    2.1480    0.2003 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9751    2.6803   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    3.5991   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    3.9442   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    2.5907    1.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444    1.3833   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.2351   -1.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1965   -1.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3156    1.4039    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    1.2180   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.1384    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    3.4409    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -2.0746   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.8279    4.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961   -2.3969    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.4469    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -3.5375    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -1.6233    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -3.0633    2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -2.9022    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -1.4238   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -3.9958    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207   -2.5175   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -3.8034   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.6863   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    3.0349   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    2.6072   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.6843   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    4.1171    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    3.8404   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    4.8340   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    4.1263   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    3.2297    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    0.6413   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.5031   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    0.6982    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.7050    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.8454    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    3.9372    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    4.2305    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.8343    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    2.5726    4.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    2.2442    4.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    0.9610    4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.9177    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.6551    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599   -2.7878   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.3388    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.7469    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -4.2797    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2678   -4.0429    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -2.6272    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -2.3131    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248   -3.9060    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -3.0631    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.4263   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -4.9970    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3678   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -4.6549   -0.7769 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 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  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 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 55  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 31 66  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
OMQNYWZURFTFHE-MQBSTWLZSA-N

> <FORMULA>
C25H35N3O6

> <MOLECULAR_WEIGHT>
473.5619

> <EXACT_MASS>
473.252585867

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.183124287242835e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
50.97357510505667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.031026128

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.262407077315723

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.147247337601804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329040979047267

> <JCHEM_POLAR_SURFACE_AREA>
117.33999999999997

> <JCHEM_REFRACTIVITY>
123.957

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE (DB07219)

Structure for BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE (DB07219)