3D structure for N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide (DB07536)

11546620
  -OEChem-10051721043D

59 61  0     1  0  0  0  0  0999 V2000
   -9.7143    2.4206    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    3.0650    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    1.0278    1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -1.7587   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.0823    2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943    0.1975   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    0.5048   -0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -0.7224    0.9234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5604    0.1025   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6328    1.1975    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841   -1.1039    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1738    1.4742   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2922    2.5433    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956   -1.0605    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    0.7136   -0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3748   -0.3964   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -1.6850    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571    2.1414   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9827   -0.3568   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.6454    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.9813   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    2.5246   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732    0.3703    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -0.7333   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.7775   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.9390   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.7364   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    0.1409    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.8613   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.7789   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.0985    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.9035   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8973   -0.2626    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9134   -0.5992   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912    0.8806    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502    1.3531    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -1.8340   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022   -1.4802    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2639    1.4173   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    1.8348   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9903    2.9415   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    3.2733    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0235   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.0857   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -2.2072    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    2.2362   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.1626   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -2.1367    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.3147   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    3.5350   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.5471   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    1.8327   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    3.0692    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.4545   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.8786    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862   -1.2309    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -2.5320   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.8153    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906   -1.3603    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 59  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  1  0  0  0  0
  8 56  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 32  3  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

> <INCHI_KEY>
FQYBTYFKOHPWQT-VGSWGCGISA-N

> <FORMULA>
C24H27N3O5

> <MOLECULAR_WEIGHT>
437.4883

> <EXACT_MASS>
437.195070989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3480218195807314

> <JCHEM_AVERAGE_POLARIZABILITY>
48.15363324690617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N,3-dihydroxy-2-{[4-(2-{4-[(morpholin-4-yl)methyl]phenyl}ethynyl)phenyl]formamido}butanamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3943830909314066

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630398736149639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.703925850647241

> <JCHEM_PKA_STRONGEST_BASIC>
6.764448354263957

> <JCHEM_POLAR_SURFACE_AREA>
111.13000000000001

> <JCHEM_REFRACTIVITY>
115.61470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-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-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide (DB07536)

Structure for N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide (DB07536)