3D structure for N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline (DB02855)

5287408
  -OEChem-10051720033D

58 58  0     1  0  0  0  0  0999 V2000
   -1.1232    0.2656    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    1.5002    2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -0.5032    1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    1.2831   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.9467   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    2.3282    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.4199   -0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -0.5608   -0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    0.1869    1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    1.3997    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7494    1.9221   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.1120   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    0.7410   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.8922   -0.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2759   -2.3872   -0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709   -0.0149    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -2.8724    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    0.6726    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -3.2276   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -4.3203    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.5058   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.6532   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.6192   -0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    1.4385    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.2206    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -0.8789    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -2.1168   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.1797    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.2534    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.7634   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.5885   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.9643   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    1.0416   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901    0.0317   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.6226   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -2.5330   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.7662    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -2.2585    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.0871   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -2.8289   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -4.2616   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -3.2440   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -4.4881    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -5.0158    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -4.5660    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.3413   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    1.0169   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    1.0427    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.4791    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4732    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    3.0698   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -0.9168    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.6551    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -0.1630   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351   -1.1581    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658   -2.5894   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -2.8507    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -1.8677   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  1  0  0  0  0
  2 48  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 23  1  0  0  0  0
  5 51  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

> <INCHI_KEY>
UDNIFTKCMDIXFC-ABHRYQDASA-N

> <FORMULA>
C18H31N3O6

> <MOLECULAR_WEIGHT>
385.4552

> <EXACT_MASS>
385.221285739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992757994222715

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27561511192776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.28588615700000075

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.500301624572952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.862499534001838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3053567838330005

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
96.74719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 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 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline (DB02855)

Structure for N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline (DB02855)