3D structure for 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA (DB08095)

6540299
  -OEChem-10051721143D

58 60  0     1  0  0  0  0  0999 V2000
   -3.0446    2.8767    2.1716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1759    1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -1.3580   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -5.9040    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    1.1750    0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.2038   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.7364   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    2.3268   -1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.8015   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    1.6351    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    2.2063    0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1328    0.4588   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    2.7140    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    3.3824    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.2369   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.2973   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.3596   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.0976   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.3551   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.4785   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.4503   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -2.9227    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -3.7501   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -4.2225    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -4.6362    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    1.3439    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    2.2975    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    0.8901   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    2.8106    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    1.4032   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.3634    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -6.7575    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5531   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.0717   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    0.7546   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.3837   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    3.4950    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    3.1781   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788    2.2860    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    3.1035    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    4.2345    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    3.7439    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.3860    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.4117    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.4268   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    3.2221   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.8132   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.6177    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    1.2971    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -4.0711   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -4.8556    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    0.1758   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    3.5593    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    1.0624   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5384    2.7644    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -7.7263    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -6.3813    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -6.9350    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1

> <INCHI_KEY>
ZWYFTKPEHRQCCW-HNNXBMFYSA-N

> <FORMULA>
C23H26ClN5O3

> <MOLECULAR_WEIGHT>
455.937

> <EXACT_MASS>
455.17241743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.949908122349563e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.37985903039363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.333189114000001

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.028762121684476

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.609421441698704

> <JCHEM_PKA_STRONGEST_BASIC>
2.545571604523404

> <JCHEM_POLAR_SURFACE_AREA>
99.61000000000001

> <JCHEM_REFRACTIVITY>
127.10000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-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 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA (DB08095)

Structure for 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA (DB08095)