3D structure for 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid (DB03340)

446920
  -OEChem-10051720133D

29 28  0     1  0  0  0  0  0999 V2000
    0.3857    0.7417    0.6823 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.7652    2.2656    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.2463    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -0.9400   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.4019    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.5992    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.8836   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    1.6978   -1.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.8237    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.5049   -0.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0150   -0.4252   -0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6862    0.4097   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.6813    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.2584   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.8113   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.6938   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.0190    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -0.3832   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.5355   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.3703   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    1.2954   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -2.5297    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -1.5407    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.9676    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.6660   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    2.5276   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    2.6533    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.8320   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.3968    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CP(O)(=O)[C@@]([H])(N)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1

> <INCHI_KEY>
NJOTXUMMTTYQMQ-RFZPGFLSSA-N

> <FORMULA>
C7H14NO6P

> <MOLECULAR_WEIGHT>
239.1629

> <EXACT_MASS>
239.055873697

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988554156770806

> <JCHEM_AVERAGE_POLARIZABILITY>
20.520518269626507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.3367689573747032

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9099028568534573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.06999786410264049

> <JCHEM_PKA_STRONGEST_BASIC>
10.009377726450316

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
49.690200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 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 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid (DB03340)

Structure for 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid (DB03340)