3D structure for 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide (DB03571)

448407
  -OEChem-12201913133D

42 45  0     0  0  0  0  0  0999 V2000
    4.5782    3.6947   -1.3638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    1.2835    2.9092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.9177   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.0191   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.0493   -0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -1.3997    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    0.3187   -0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.8730   -0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    0.0235    0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    2.3672    0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970    1.6043    0.9894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -1.7400   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -2.0126   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.3201   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -0.2827    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.7794   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.4770   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.8726    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.5639   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -3.1349    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.1372   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -3.5649    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    2.1636   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -0.0632    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    1.0159   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113    1.3530    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    2.2606   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    1.1815    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    2.3435    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -0.4485   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -2.3567    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -1.4654   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -2.2518   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -3.2368    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -3.7212    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -2.3342    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -4.4424    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -0.9708    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    0.9504   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    3.3143    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2948    0.8578    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816    2.5425    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 37  1  0  0  0  0
 24 28  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(=O)NCC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)

> <INCHI_KEY>
JMQTXEWNXSPEKX-UHFFFAOYSA-N

> <FORMULA>
C18H13Cl2N7O2

> <MOLECULAR_WEIGHT>
430.248

> <EXACT_MASS>
429.050778109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026605716575207926

> <JCHEM_AVERAGE_POLARIZABILITY>
41.537714717436614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.357999999999999

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912054290640661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574916768422002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0862418521383497

> <JCHEM_POLAR_SURFACE_AREA>
131.84

> <JCHEM_REFRACTIVITY>
122.74899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <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 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide (DB03571)

Structure for 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide (DB03571)