3D structure for 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04791)

5326925
  -OEChem-10051720423D

50 53  0     1  0  0  0  0  0999 V2000
   -0.1534   -3.0509   -0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.2831   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.8686   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    0.1762    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    3.4046    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    2.6944   -1.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1135   -0.1049    0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933    2.0473   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -1.0778    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3356   -1.7888    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9794   -2.2269   -0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2307   -0.8859   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2384   -3.2160   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.3143   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -0.9409    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.3535    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.2521   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.6755    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    1.5612   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.2135    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    1.1921    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -0.4947    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    1.7420   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.2735    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    0.7139    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.9291    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493    2.4462   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655    0.9028    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.4070    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -1.9835    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -2.6809    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.4234   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -3.0237   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -4.2499   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.9618   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.6979   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.4279   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.6180    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.3637   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -2.1516    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   -1.3249    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    2.6957   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -0.4805    3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6237    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    4.2744   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    3.2955    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    3.6192   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1168    0.0454    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933   -1.0100    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8119    1.9869    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 27  2  0  0  0  0
  6 47  1  0  0  0  0
  7 28  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 28  2  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  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 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CO[C@]2([H])[C@@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1

> <INCHI_KEY>
DKBAWRNTUZFJKV-BSDSXHPESA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999009309750948

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96643154076322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3S,3aR,6R,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248343

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-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 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04791)

Structure for 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04791)