3D structure for 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04792)

5326926
  -OEChem-10051720423D

50 53  0     1  0  0  0  0  0999 V2000
    0.1800    2.2481    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.0094   -1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.5762   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.6640   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4093    0.3768    1.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327   -0.0860    1.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.0717    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2355   -2.0748    0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.8695    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5017    0.0641   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7841    0.6577   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7226    0.9179   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1599    2.3173   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.5374   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -0.5289   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.2783   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.2439    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    1.1245    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.2554   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.9499   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.2911    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.7342    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -1.2082   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455   -1.3402   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838   -0.4349    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -0.4981    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -0.3861    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213   -0.9051    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.5797    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.9597   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    1.5003   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    0.7535    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    2.6667   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.0467    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.5187   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.1161   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.8063    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    2.0906    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.8584   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.6073   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.9059    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    1.4271    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -1.7858   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -2.3064   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070    0.3992    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322    0.9309    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3294   -0.3883    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    0.8231    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7036   -0.9094    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1373   -2.1798    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  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 28  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 27  2  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 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
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  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  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
CDEVHSIVANGYRI-XMTFNYHQSA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999609117588248

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27761246425173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.106911692595933

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-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 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04792)

Structure for 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL (DB04792)