3D structure for 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine (DB04477)

5289484
  -OEChem-01152014083D

73 78  0     1  0  0  0  0  0999 V2000
   -1.9191    4.1219   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    3.0632   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    6.3400    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.2915    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -2.9873   -2.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -4.9768    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    2.2226   -0.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    0.8562    0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.0035   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.1650    0.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.2711   -1.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.8195   -1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    2.1741    0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8770    2.6830   -0.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    3.2565    0.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1188    4.5226    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7145    5.1840    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.1364   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -1.0477   -0.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0849   -2.3473    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    2.8079    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.1180   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.3167    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.5921   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -2.1711    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -1.0947    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.2830    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    0.0915   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    0.3795   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.6315    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.5732    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -0.6752   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    0.8381   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.3322   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -2.6825    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.6753   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -2.8869   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -3.8941    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -3.9963   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -1.8151   -3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -4.8025    2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.1758    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.4029   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    3.2762    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    5.2517   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.7940   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    5.4846    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    4.5193    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212   -1.2337   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.7943   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -2.5484    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -3.1909   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    3.6925    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.4849    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -3.2371    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -3.1216    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -1.9630    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.6650    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    6.7427    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251    0.7856   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509   -1.0243    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.4228   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.5887   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918    0.6848    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -2.5520    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -0.8132   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.9406   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -1.0051   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.5060   -3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -2.0736   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -5.7635    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -4.0733    3.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -4.5583    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 50  1  0  0  0  0
  3 17  1  0  0  0  0
  3 59  1  0  0  0  0
  4 27  2  0  0  0  0
  5 37  1  0  0  0  0
  5 40  1  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 46  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 58  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 11 32  1  0  0  0  0
 12 28  1  0  0  0  0
 12 32  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  1  0  0  0  0
 30 61  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 38  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  2  0  0  0  0
 36 66  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N=CN=C12)N([H])[C@@H]1CCCC2=CC=CC=C12)C(=O)C1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1

> <INCHI_KEY>
FDZQGEIYGFPMOB-ZUURFMEUSA-N

> <FORMULA>
C29H32N6O6

> <MOLECULAR_WEIGHT>
560.601

> <EXACT_MASS>
560.238332786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004670959527140137

> <JCHEM_AVERAGE_POLARIZABILITY>
59.52960721204921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.1748029466666674

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.173352337685246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296225867324102

> <JCHEM_PKA_STRONGEST_BASIC>
3.6947861119905423

> <JCHEM_POLAR_SURFACE_AREA>
152.88

> <JCHEM_REFRACTIVITY>
150.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic 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 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine (DB04477)

Structure for 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine (DB04477)