3D structure for (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE (DB08195)

9547943
  -OEChem-10051721163D

52 53  0     1  0  0  0  0  0999 V2000
   -0.7709   -0.7280    0.3424 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    4.2782    1.6138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    4.3818   -0.5233 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.4803    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    3.1280   -1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.4916   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.9161   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.3010    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    2.3595    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -2.7872   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    1.4511    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.9339    0.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -5.5365   -0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.1639    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.5777    0.9396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1982   -0.3308    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.5833   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    2.5735    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    1.9578   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.9018   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    0.0573    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -2.8126    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    1.3858   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.9266   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    1.7301   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.5821   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    0.7462   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -5.2325    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.6688    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -5.4002   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.2793    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.9643    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -1.8547    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    0.4756    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -1.2138    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    2.3808   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.6661   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    2.3599    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    3.4236    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    1.1397   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    2.1761   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    3.8129    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    2.0935   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -1.9656    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -3.8599    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.7460   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -1.3484   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685    1.0127   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -5.3444   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -5.9830    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    3.7026    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 29  1  0  0  0  0
 12 46  1  0  0  0  0
 13 31  3  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

> <INCHI_KEY>
YKWHKILAGONYKL-HNNXBMFYSA-N

> <FORMULA>
C18H21F2N3O7S

> <MOLECULAR_WEIGHT>
461.437

> <EXACT_MASS>
461.106827141

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.172125166199825e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87893166382606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(cyanomethyl)carbamoyl]-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.21409844533333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.463447618132395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.209538418230395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099520031353088

> <JCHEM_POLAR_SURFACE_AREA>
135.03

> <JCHEM_REFRACTIVITY>
101.63920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-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 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE (DB08195)

Structure for (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE (DB08195)