3D structure for 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE (DB07786)

46937091
  -OEChem-10051721093D

51 54  0     1  0  0  0  0  0999 V2000
    6.6095    1.5312    0.4387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.7999    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.2835    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    2.5908   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    1.4410    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    3.2636    0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.8282   -0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    4.3284   -0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.3648   -0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5088   -0.4453    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    0.9214   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2441   -1.1556    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -2.1970    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.6358   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.5124   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -2.1892    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    2.5132    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -3.2490    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.6453   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -3.1326   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -4.2223   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -4.1807   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.7355   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    3.1522   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.9464    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.3175   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.1911    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.5514   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.9572    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.5860    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.3042   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -1.1784    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    0.2275    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    0.0767   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.4129    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.6545    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.5633   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    1.9227   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    0.9954   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    0.7774   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.6958    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -3.3350    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    2.0881    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -5.0273   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -4.9405   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -2.1998   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.5140    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    4.7217   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    4.8213    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -0.8524   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.8418    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CCC1=CC=CC2=C1OC(=N2)C1=CC=C(Cl)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1

> <INCHI_KEY>
SMFRBBHLVBWHGB-DJJJIMSYSA-N

> <FORMULA>
C22H21ClN4O3

> <MOLECULAR_WEIGHT>
424.88

> <EXACT_MASS>
424.130218265

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017043333183627135

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93854632467833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.534320065

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859378944451608

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808151446254138

> <JCHEM_PKA_STRONGEST_BASIC>
3.232063400429304

> <JCHEM_POLAR_SURFACE_AREA>
107.17

> <JCHEM_REFRACTIVITY>
123.53729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 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 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE (DB07786)

Structure for 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE (DB07786)