3D structure for (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE (DB07145)

6914621
  -OEChem-10051720573D

59 62  0     1  0  0  0  0  0999 V2000
   -4.7429   -1.7034    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.5622    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    2.8212   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    3.7852    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.0942   -0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    2.5790    1.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.0409    0.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -1.8706   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0134   -1.2281   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.1434   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -1.2568    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.5173   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -3.3936   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.8536    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0515   -2.0065   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -0.7099    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119    0.9892   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    2.1911    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.6853   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -0.3888    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -0.8764    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -1.0943   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -0.6650   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.5216   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -1.4923    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.8407    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641   -1.0963    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    1.3798   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    2.0209   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    2.5535   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -1.9534    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    2.8741   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.1641   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -1.8012   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    0.5105   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.8541   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731   -3.6577   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -3.8631   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -3.8535    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    0.4837    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.6317   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -0.3023    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940    1.6330    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997    1.4410   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6918    0.0130   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.1009   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    0.2429    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    2.0230    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.1930   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.7957   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    4.3979    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -2.4148    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    1.1839   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    2.2948   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    3.2170   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    3.7886   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -2.0643    3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -2.9438    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914   -1.5120    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 51  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  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 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(N1CC[C@](C)(C1=O)C1=CC=C(OCC2=CC(C)=NC3=CC=CC=C23)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1

> <INCHI_KEY>
YDMIPBHQKFOFQW-NSYGIPOTSA-N

> <FORMULA>
C25H27N3O4

> <MOLECULAR_WEIGHT>
433.4996

> <EXACT_MASS>
433.200156367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008273485664375444

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66465551564929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.969321206000002

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.79201097462881

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.723316167865237

> <JCHEM_PKA_STRONGEST_BASIC>
5.016856757276022

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
120.07899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-03 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 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE (DB07145)

Structure for (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE (DB07145)