3D structure for Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide (DB03837)

23648296
  -OEChem-10051720233D

74 76  0     1  0  0  0  0  0999 V2000
    4.6270   -1.1418   -0.8967 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -1.0247    2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.5031    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    0.6321   -0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.4478   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -2.4778   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.3455   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.2456   -1.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -0.5434    1.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.2896   -1.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2479   -2.6849   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -3.5845   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.0609   -1.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5589   -0.4747   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.2647   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -3.9240   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -2.8959   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -0.3520    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.5308    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -1.6820    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    3.1799   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145   -0.0235    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418   -2.1274    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.1738   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    3.8451   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.1251   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    3.2114    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    5.0794   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.2656    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    3.8267    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    5.6948    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    5.0684    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.2843    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.3402    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -2.3811    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157   -0.4371    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -1.4576    3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.7497   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -2.5789   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -3.2018   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -4.5184   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.4211   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -2.0048    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    2.8577   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.9069   -3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    0.1332   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -4.2141   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -4.7807   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -3.1158   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -3.5950   -3.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -2.5718   -4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -2.0277   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.0132    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    1.2836    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -2.5371    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.3329    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    3.9551   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    2.6230   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    0.7741    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -0.4519    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009   -2.5763    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481   -2.8810    3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2262   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.2580    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    2.2547   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    5.5744   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    3.3406    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    6.6614    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    5.5479    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -3.0077    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    0.4652    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -3.1743    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    0.2832    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -1.5323    4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 46  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  2  0  0  0  0
 24 63  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 65  1  0  0  0  0
 28 31  2  0  0  0  0
 28 66  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 35  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  2  0  0  0  0
 34 71  1  0  0  0  0
 35 37  2  0  0  0  0
 35 72  1  0  0  0  0
 36 37  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C)(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1

> <INCHI_KEY>
YUMYYTORLYHUFW-ZUDLOMHPSA-N

> <FORMULA>
C28H37N3O5S

> <MOLECULAR_WEIGHT>
527.675

> <EXACT_MASS>
527.245391999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2663378633497274e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35991399043617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-morpholine-4-carbonyl]amino}pentanamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.494098237333332

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850544642114857

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.941176126016854

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6812666222385269

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
144.30209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 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 Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide (DB03837)

Structure for Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide (DB03837)