3D structure for (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID (DB06928)

6102781
  -OEChem-10051720533D

37 37  0     1  0  0  0  0  0999 V2000
   -7.3998   -0.1603    1.3371 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.0438   -0.2630 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2962   -1.4985    0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.1012    0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.2073    1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.5114   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -0.5606    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -2.0820    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.0883   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1800   -0.0557   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.0050   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.1470   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.1300   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.4001    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.1499   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.0541   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.3571   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.9672    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.0509    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.3602    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -0.1562    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.7281    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.7675   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -0.9856   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.7857   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -0.9612   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -1.0411   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.6986   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    1.1004   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.0849   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -1.7825    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.0000   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -2.3003   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    2.0558    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339    2.0005    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.3120    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -1.2677    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1

> <INCHI_KEY>
PPTCQJLGUKWAEP-SNVBAGLBSA-N

> <FORMULA>
C13H16IO6P

> <MOLECULAR_WEIGHT>
426.1408

> <EXACT_MASS>
425.972918176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.997423697803953

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13444611522104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.5598012523333336

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.597885046863081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8249743934616864

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
85.13390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-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 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID (DB06928)

Structure for (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID (DB06928)