3D structure for N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide (DB03446)

445579
  -OEChem-10051720163D

51 53  0     1  0  0  0  0  0999 V2000
   -1.7197   -0.9067   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -2.1069    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -3.2887   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    0.9003    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6236   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.1958   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    3.4749   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.3325   -0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -2.5600    0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2208   -1.5002    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7492   -1.8937    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0965   -0.4310   -0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6771    0.1411   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6366   -2.8944   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.9570    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    1.7370    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2437    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    2.8146   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    4.3214    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    4.1067    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.5913   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.9680   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.4393   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.6832    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -1.4846   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.9907    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -2.7920   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -3.0450    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -1.0435    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -3.2858    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.3895    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -0.8698   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.8025   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -3.3961   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.6525    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -1.3993    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -2.7129   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    1.2823   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.5498   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.7277   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    3.4153    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    5.3273    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    4.9588    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.6613    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.1009   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.6815   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.1305    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -1.2990   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -2.1879    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -3.6132   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -4.0631    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=CC(=C2)C(=O)NCC2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1

> <INCHI_KEY>
FSMWGHKWKYCPKE-QTVCLEQKSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.3991

> <EXACT_MASS>
389.147452095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.329761954195295e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93308146882717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.20040187833333326

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178835810407866

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198145507889276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1366750676397543

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
98.77100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 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 N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide (DB03446)

Structure for N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide (DB03446)