3D structure for 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate (DB03543)

446446
  -OEChem-10051720173D

41 41  0     1  0  0  0  0  0999 V2000
   -6.5692    0.0413   -0.2508 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -1.4614   -0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.9825   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.2917    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    0.5395    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -0.5025   -1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9075   -1.3139    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635    1.0682   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    2.3343   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    2.4564    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.0912    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -0.5269    0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2135    0.2409    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7769    0.3972    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0072   -0.6869    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -0.3818    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.4665    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    0.3268   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.8650    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142   -0.2551   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -2.4468    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.6420   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    1.7786   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -1.0964    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.9667    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.0064   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.2659    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -1.3789   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -1.1153   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.9075    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.0987    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.9599   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.3501   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    1.8556    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -2.5342    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    0.3439   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -3.5264    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339   -2.0953   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -0.7832   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7556   -1.7741    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    3.3113   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 23  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CNC1=CC=CC=C1C(O)=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1

> <INCHI_KEY>
AULMJMUNCOBRHC-MXWKQRLJSA-N

> <FORMULA>
C12H18NO9P

> <MOLECULAR_WEIGHT>
351.2464

> <EXACT_MASS>
351.071917691

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.854367240784571

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11790237948037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.5581507602338462

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.672907319471799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.74955460565001

> <JCHEM_PKA_STRONGEST_BASIC>
1.1424551903530482

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
78.5607

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+00 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 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate (DB03543)

Structure for 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate (DB03543)