3D structure for Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide (DB03984)

5287870
  -OEChem-10051720263D

61 63  0     1  0  0  0  0  0999 V2000
    2.2771   -2.3773    1.5103 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    5.1568   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.8718    1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -1.1705   -1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -6.0155   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    2.7680    0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.8157   -0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -2.6200   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.5430   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6696    3.5096    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    3.5711   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.7926   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.3054    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    4.3869   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.4451    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.4619   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.2703   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -3.6382   -0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3935   -3.8703    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.0357   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -1.0935    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -4.8849   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    1.5183    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -0.6109    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    0.6949    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -2.3479    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.9899    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.6605    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.0597   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    0.5989    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.1998   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.5290   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.7359    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    4.1880    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    2.8386    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.9832   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    4.2464   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.8694   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.3500   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    1.2294   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    3.6472    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    4.9376    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    5.0803   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    3.7382   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -3.3330   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -2.7899    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -4.2161    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -4.6632    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.6873   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.1119    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -4.7257   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    2.5352   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145   -1.2516    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -3.0920    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -2.6435   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    1.0709    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.3758    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -0.3026   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    0.8556    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.9244   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.5101   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 56  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 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CSCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

> <INCHI_KEY>
MWTQNXVXPLTHJB-YADHBBJMSA-N

> <FORMULA>
C24H29N3O4S

> <MOLECULAR_WEIGHT>
455.57

> <EXACT_MASS>
455.187877121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0763397779983995e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7145235642884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1528888846666656

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.919612309536406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685053436657123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0254012198867257

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
125.51580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-03 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 [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide (DB03984)

Structure for Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide (DB03984)