3D structure for (5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate (DB04060)

17754095
  -OEChem-01032015493D

36 37  0     1  0  0  0  0  0999 V2000
   -3.7208    1.6918    0.0924 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.0783   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -3.9700   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.4019   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.3091    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    1.0277    1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.5256    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.6567   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.8312   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -2.7481    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7487   -1.6651   -0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2401   -2.2385    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -1.5660   -0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4347   -0.5577    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -0.4418   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.7502    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.8318   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    0.1988    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.6221   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -0.0810    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -2.9405    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -2.0706   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -3.0316    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -1.5133    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.3019   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -0.0613    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.9705    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -4.2550   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -1.7877    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.1644   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    2.7767   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    0.2201    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -1.1452    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.4706    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.1520    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    1.6091    1.4266 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  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  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 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CNC1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
MUWYCJQCZPFLFI-IVZWLZJFSA-N

> <FORMULA>
C11H16NO7P

> <MOLECULAR_WEIGHT>
305.221

> <EXACT_MASS>
305.066438383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9162909720776318

> <JCHEM_AVERAGE_POLARIZABILITY>
27.648472593033365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-1.4179050403333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.262177197536976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.236427770765372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6056117065855884

> <JCHEM_POLAR_SURFACE_AREA>
125.32

> <JCHEM_REFRACTIVITY>
68.57480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic 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 (5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate (DB04060)

Structure for (5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate (DB04060)