3D structure for N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE (DB07839)

6420159
  -OEChem-10051721103D

64 67  0     1  0  0  0  0  0999 V2000
   -1.2295   -2.6884   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.8314   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.7019   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.1751   -0.6907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -2.6578    1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.6654    0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.9318   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.1100   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.5471    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9629   -0.1465   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    1.7558    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    1.0633   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -1.1315   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619    1.5002    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -0.9057   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4972   -2.1689   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.8574   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -3.8541    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -3.5569    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.3286   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.6128    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    3.3628   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.9361    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -2.0269   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    3.6727    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    2.9751    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.9617    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.1476   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -1.0498    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.2357   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.1868   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125    1.5545   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.9341   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.8349    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.2810    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -0.3884   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.0162   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    2.0007    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    2.6279    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.8950   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    0.8230   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -1.9778   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -1.4255   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739    2.4082    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050    0.7231    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -0.6662    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.3926   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.1676    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.3226    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -4.5491    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.8976    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.4829    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -3.0570   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    3.8952   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.4009    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    4.4716    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    3.2422    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.6288    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -1.1711   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -1.0183    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    0.4064   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.9817   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    2.1971   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    2.2136   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 47  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
VFNWTXUFNNOQHD-QFIPXVFZSA-N

> <FORMULA>
C25H32N4O3

> <MOLECULAR_WEIGHT>
436.5466

> <EXACT_MASS>
436.24744091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012709571365319606

> <JCHEM_AVERAGE_POLARIZABILITY>
50.0336140777298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.181292524666668

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561285312019598

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80142346717313

> <JCHEM_PKA_STRONGEST_BASIC>
5.4637544991394265

> <JCHEM_POLAR_SURFACE_AREA>
88.42

> <JCHEM_REFRACTIVITY>
126.108

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 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~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE (DB07839)

Structure for N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE (DB07839)