3D structure for Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide (DB03767)

5287799
  -OEChem-10051720223D

59 60  0     1  0  0  0  0  0999 V2000
   -1.4073    5.0372    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.9889    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.0359   -1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -2.5264   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    2.9066   -0.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    1.1867    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -2.3293   -0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -5.6865   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -0.0911    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.0720    0.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7938    1.0035    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    3.4895   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    3.7877    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.1617    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    1.6654   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.9695    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.8468   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    4.0912   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    4.3995    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -3.4993    0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4626   -3.4222   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -4.7218   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -2.4235   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.4695   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -1.9425    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.1097   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -1.0558    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    0.7770    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    0.3038    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -1.0787    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.0198    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.2504   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    1.9889    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.6223    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    4.2715   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.7465   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    4.5809    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    3.2958    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    1.1004    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.7726    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.0153    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.0555   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.5536   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.1633   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    4.6163   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    3.3188   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    3.6382    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    5.1557    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.3608   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -3.5117    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -3.1042   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -4.4141   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.0657   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.4092   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -2.9993    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    0.2718   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333   -1.4239    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    1.8350   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    0.9942    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 49  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

> <INCHI_KEY>
LXEDKIMJQBOMSU-MOPGFXCFSA-N

> <FORMULA>
C21H30N4O4

> <MOLECULAR_WEIGHT>
402.4873

> <EXACT_MASS>
402.226705468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.774423542533804e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49969275572339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.231671114333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.721261938937815

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751353558269166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7114005994651753

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
108.34350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 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 Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide (DB03767)

Structure for Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide (DB03767)