3D structure for N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide (DB04040)

5287447
  -OEChem-01032015563D

75 78  0     1  0  0  0  0  0999 V2000
   -2.8451   -1.3866   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.8071    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -1.7793    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -3.5074    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    0.5283   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.1809   -2.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    0.5562    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -3.7470    2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    2.2954   -1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    6.1244   -0.7369 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1962    5.7162   -0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -2.1982   -0.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.1127    1.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.5049    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    5.3299   -0.4293 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4938   -1.3075    0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5374   -2.4735    1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9452   -0.0761    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -0.6354   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0814   -2.0033    1.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6703   -0.2450   -0.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8762   -1.6049    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    0.5714    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.2268   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.5565   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    0.7414   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    0.3985    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.1516    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.8604   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -4.1596   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.2565   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084   -0.0772    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    1.6680   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.6921    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.1412   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    1.2389    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    3.0476    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    3.4967   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    3.9499   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.5735    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -2.9071    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.1871   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -1.3201   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -1.2729    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.1094   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -2.0534    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.8227    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    1.6673    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.3045    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.2208   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -2.8067   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -4.1901   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -3.5395    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.4862   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    1.8343   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    1.4762    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.1185    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -3.9065    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -2.7684    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.0903    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -2.9372   -4.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -2.2605   -3.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -3.6043   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -5.1927   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081   -0.8212   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756    0.7689   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    0.1895    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -1.1662    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -2.2156    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -3.2116   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.9278   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.1796    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -4.4634    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    3.3701    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    4.1886   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 69  1  0  0  0  0
  4 17  1  0  0  0  0
  4 70  1  0  0  0  0
  5 19  1  0  0  0  0
  5 71  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 28  1  0  0  0  0
  8 73  1  0  0  0  0
  9 33  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 60  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 28  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 32  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  2  0  0  0  0
 36 72  1  0  0  0  0
 37 39  2  0  0  0  0
 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 75  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
DB04040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(CN1CCOCC1)CN1CCOCC1)C(=O)C1=CC(=CC(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1

> <INCHI_KEY>
MCMWCTMAKPQTPI-WGNYYXNJSA-N

> <FORMULA>
C24H36N4O11

> <MOLECULAR_WEIGHT>
556.5628

> <EXACT_MASS>
556.238058014

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13539875246925231

> <JCHEM_AVERAGE_POLARIZABILITY>
54.773965689342766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_LOGP>
-1.9240318383333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980601197502116

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16738753579773

> <JCHEM_PKA_STRONGEST_BASIC>
6.191337967523325

> <JCHEM_POLAR_SURFACE_AREA>
196.56000000000003

> <JCHEM_REFRACTIVITY>
134.33629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic 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 N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide (DB04040)

Structure for N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide (DB04040)