3D structure for 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE (DB07785)

449015
  -OEChem-10051721093D

46 48  0     1  0  0  0  0  0999 V2000
   -4.2891   -2.8288    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -2.2870   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    3.4712    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.1916   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.1206   -1.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    4.5456   -0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -1.2202    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4131   -2.1686   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479   -1.4586    0.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9931   -2.0187   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -0.6054    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    1.0020    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.8804   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2028   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.6536   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.3372    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.6881    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.3595   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -1.3346   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    3.4063    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.6896   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -0.3578    1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.2898   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.2871    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.6102    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.4518    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -3.2048   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -2.0052   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.2602    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -1.0105   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -2.7491   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -0.7928    2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.4633    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -0.8633    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.6838    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    0.4539   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.9597    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.5964    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.5928   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.4520   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.6006    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    0.5520   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.5369    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.1123    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    4.5394   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    5.4158   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCOC1=CC2=C(C=CC=C2)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

> <INCHI_KEY>
UYAJDVNLQJVRHD-SCLBCKFNSA-N

> <FORMULA>
C19H21N3O3

> <MOLECULAR_WEIGHT>
339.3883

> <EXACT_MASS>
339.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001687871477293185

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33497197353144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7946686639999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856735136237159

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80714452325877

> <JCHEM_PKA_STRONGEST_BASIC>
3.227849326785332

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
94.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-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 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE (DB07785)

Structure for 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE (DB07785)