3D structure for Indole-3-Glycerol Phosphate (DB04143)

444150
  -OEChem-10051720293D

33 34  0     1  0  0  0  0  0999 V2000
   -3.7249   -0.9713    0.2695 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    3.3217   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.4634    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    0.4332    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.8370    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561   -1.6644   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -0.8571    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.6874    1.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.9147   -0.9373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3841    1.1769   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    1.8356   -0.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8091   -0.1672   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.4492    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.6755    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.4029   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -1.1740   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.6926    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -2.4227   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.6758   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.5196   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.4176   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -0.1743    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.0846   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    2.6426    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.7782    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.9952   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.8906    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    3.6964   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.8988    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -3.2028   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -3.6528   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -2.7231    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -2.5065   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1

> <INCHI_KEY>
NQEQTYPJSIEPHW-MNOVXSKESA-N

> <FORMULA>
C11H14NO6P

> <MOLECULAR_WEIGHT>
287.2057

> <EXACT_MASS>
287.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.86009539300499

> <JCHEM_AVERAGE_POLARIZABILITY>
26.16299478309461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.07957787366666655

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.512307194345705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.486485478838181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449835539932993

> <JCHEM_POLAR_SURFACE_AREA>
123.01000000000002

> <JCHEM_REFRACTIVITY>
66.7583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 Indole-3-Glycerol Phosphate (DB04143)

Structure for Indole-3-Glycerol Phosphate (DB04143)