3D structure for 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate (DB01945)

46926304
  -OEChem-10051719453D

34 35  0     1  0  0  0  0  0999 V2000
    4.1609    1.8241   -0.0736 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.8222    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -3.0347   -1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -3.7483    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.5622    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.4300    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    2.6624    1.1573 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2145    2.5105   -1.0542 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3766    1.1713   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    0.6157    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.2039    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    1.8313   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    2.7396   -0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -2.0334   -0.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4657   -2.5889   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106   -1.3185    0.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0389   -1.4732    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8063   -0.4310   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.2949    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.0909   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.9734   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    1.3978   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.3161   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -2.8627   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.9880    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.8539    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -0.8938   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.0533   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -3.5081   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -4.0459    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.4375   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -1.2480    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968    3.0803   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    3.4100   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
 10 22  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <DATABASE_ID>
DB01945

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KTKAFSMJDTUUAN-UUOKFMHZSA-L/SDF?record_type=3d

> <SMILES>
[H][C@]1(COP(O)([O-])=O)O[C@@]([H])(N2C=NC(C(N)=O)=C2[O-])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
KTKAFSMJDTUUAN-UUOKFMHZSA-L

> <FORMULA>
C9H12N3O9P

> <MOLECULAR_WEIGHT>
337.18

> <EXACT_MASS>
337.031115509

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9385865068621564

> <JCHEM_AVERAGE_POLARIZABILITY>
27.56869986710177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-imidazol-5-olate

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.59546106818073

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.24907143411404

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.212544421596254

> <JCHEM_PKA_STRONGEST_BASIC>
2.7835439370609953

> <JCHEM_POLAR_SURFACE_AREA>
203.24999999999997

> <JCHEM_REFRACTIVITY>
75.8512

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+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 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate (DB01945)

Structure for 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate (DB01945)