3D structure for N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine (DB04150)

5288651
  -OEChem-01132009153D

43 43  0     1  0  0  0  0  0999 V2000
   -4.7476   -2.1366   -2.1104 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    2.5416    1.5778 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    2.8613   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.3398    1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    2.8830    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.5823   -1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -2.5157   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.7282   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.6435    0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -2.7600    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.7391    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3934   -2.0360    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.9966    0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4874   -0.4204    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    3.0514   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6109   -1.2968    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    4.4763   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    2.1234   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.0384    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.8900   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -3.0616   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.2075   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.6441    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    0.0596   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -4.1493    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.6879   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -3.1135    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.8011    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.1265    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.9212    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.4656   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -3.2286    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    4.7082   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    4.6513    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    5.1912   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.4042    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.8770   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    3.5274   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -4.5378   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -3.7411    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -4.9716    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    2.9481   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.1724   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)N([H])[C@H]([C@@H](C)O)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

> <INCHI_KEY>
TWMKRGDZEJLDDH-LKXWSVAYSA-N

> <FORMULA>
C15H18I2N2O6

> <MOLECULAR_WEIGHT>
576.1222

> <EXACT_MASS>
575.925423158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.357080768577029

> <JCHEM_AVERAGE_POLARIZABILITY>
42.862096005099815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.2839313516666664

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.255383221103655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.569242502853883

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9465544509654624

> <JCHEM_POLAR_SURFACE_AREA>
135.95999999999998

> <JCHEM_REFRACTIVITY>
106.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <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-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine (DB04150)

Structure for N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine (DB04150)