3D structure for N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide (DB08310)

25134267
  -OEChem-10051721183D

51 53  0     1  0  0  0  0  0999 V2000
    1.8088    0.2218    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.0469   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.6797   -1.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    0.1538    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.7916    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    2.0069   -0.6907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    0.6908   -0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.8809    0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0958    2.7205    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    0.7643    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.7076    2.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -0.9830   -0.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3498   -0.0046   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.4126   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -2.4281   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -0.6327   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -2.7835    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -4.2120    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    0.0506    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.1445   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -4.5966    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -1.0133    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.2064   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.9605    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.9361    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    0.1505   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    2.4643   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    3.4576    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    3.2580    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.2462    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    1.1289    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.1652    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.1684    3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.9238    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -3.1193   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -2.5768   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.3528   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -0.7225   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -2.0956    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.6570    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -4.3279   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -4.9163    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -5.6243    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -3.9362    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -4.5296    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -1.8490    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    2.0434   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    2.0330    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.0931   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -1.7378    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    0.1767   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 49  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(=O)N1CCC[C@@]1([H])C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

> <INCHI_KEY>
QDDZLTVSNABZIK-ZBFHGGJFSA-N

> <FORMULA>
C19H25N3O4

> <MOLECULAR_WEIGHT>
359.4195

> <EXACT_MASS>
359.184506303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03873915894292057

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86568888223839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-2-butyl-3-oxopropyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.1356180523333337

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394690504502798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37284308779116915

> <JCHEM_POLAR_SURFACE_AREA>
86.88000000000001

> <JCHEM_REFRACTIVITY>
95.30480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 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 N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide (DB08310)

Structure for N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide (DB08310)