3D structure for 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine (DB02511)

17754104
  -OEChem-10051719563D

53 55  0     1  0  0  0  0  0999 V2000
    1.4986   -0.8319    0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    0.1665    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -3.4250    1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.4881    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.8978   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -1.4348   -3.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -2.1270    0.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    3.9927   -0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    1.6000   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.2704   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    2.7917    0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8332   -0.3127   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.5537    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.3875    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -2.2116    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -1.6284    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.9845   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    3.1241    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.1172    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.8520    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.2354    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.6373    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.6344    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -1.5086    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.7067    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    2.1254   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -0.0177    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.7621   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.3236   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    1.2541    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.6385   -2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739    1.6395   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.6839   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    2.5913    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.2310   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -2.1413    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.6987    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -2.7510    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -2.6421   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    3.8235   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    4.7507    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.4600    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -2.3574    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -2.7056    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.9759   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -0.8390    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -0.4310    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -1.6918   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -3.7241    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    3.3133   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6063    1.4090    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    2.7167    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -1.6913   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 18  1  0  0  0  0
  4 52  1  0  0  0  0
  5 18  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

> <INCHI_KEY>
PZWMZAFFUAWVDN-CQXYXCHQSA-N

> <FORMULA>
C23H22N2O6

> <MOLECULAR_WEIGHT>
422.4306

> <EXACT_MASS>
422.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012496294758986776

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80597674424189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.1979895955089283

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769683651169315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904142627810783

> <JCHEM_PKA_STRONGEST_BASIC>
8.983091543144239

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
117.42720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine (DB02511)

Structure for 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine (DB02511)