3D structure for Cmp-2-Keto-3-Deoxy-Octulosonic Acid (DB04482)

445888
  -OEChem-10051720363D

62 64  0     1  0  0  0  0  0999 V2000
   -1.8335    2.1799   -1.4826 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0040    0.1381    0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.2636    0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    1.7894   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -2.2438   -0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -2.8917   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    2.2270   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.5301    1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    1.8530   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.6520    2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304    1.2169    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    3.7392   -1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.5237    3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    0.5504    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.2916   -2.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -1.6278    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.5051   -0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -2.8822   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -4.1616   -2.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.1697    1.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3038   -2.2447    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6691   -1.9495   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2441    0.4953   -0.0335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7067   -0.5303   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.6377    0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0121    3.0974    0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6479    1.8171   -0.4953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0379    0.7801    0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5710   -1.3556    1.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6429    2.6810   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    0.7451    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.3202    2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.5982   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -1.6757    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -1.7485   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -2.9527   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.2477    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -3.2477    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -2.0671    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -0.3026   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -0.4914   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    3.1905    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    3.9185   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.6854   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.6951    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.2927    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    2.0883   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    3.7172   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.7022    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.4366    3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.3259   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -2.6728   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    4.3287    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    0.9711   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -2.7461    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.2940   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    1.3846    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    4.1513   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.1501    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -1.8290   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -5.0094   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -4.2487   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 54  1  0  0  0  0
 10 29  1  0  0  0  0
 10 55  1  0  0  0  0
 11 31  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 32  1  0  0  0  0
 13 59  1  0  0  0  0
 14 31  2  0  0  0  0
 16 34  2  0  0  0  0
 17 28  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 34  1  0  0  0  0
 18 36  2  0  0  0  0
 19 36  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 32  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04482

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1

> <INCHI_KEY>
YWWJKULNWGRYAS-UOVSKDHASA-N

> <FORMULA>
C17H26N3O15P

> <MOLECULAR_WEIGHT>
543.3732

> <EXACT_MASS>
543.110153689

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998626976903278

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04029559635817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.768195749216862

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8693314589048953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4043735393973007

> <JCHEM_PKA_STRONGEST_BASIC>
4.141679437011089

> <JCHEM_POLAR_SURFACE_AREA>
291.59000000000003

> <JCHEM_REFRACTIVITY>
108.35629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+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 Cmp-2-Keto-3-Deoxy-Octulosonic Acid (DB04482)

Structure for Cmp-2-Keto-3-Deoxy-Octulosonic Acid (DB04482)