3D structure for N(4)-Adenosyl-N(4)-methyl-2,4-diaminobutanoic acid (DB03458)

188380
  -OEChem-10051720163D

50 52  0     1  0  0  0  0  0999 V2000
   -0.8535   -0.6539    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -2.7407    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -2.8832   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984    1.6465   -1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -0.4649   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.1310    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    1.1666    0.2504 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9420   -1.2440   -0.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.2807    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -1.2665    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.4359   -0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    1.2656   -0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.4846    1.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8537   -1.5056    0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4880   -1.6607   -0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4447   -1.5792    0.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7580    0.9524    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.8381    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.1610    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -1.9370   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    1.0303    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    2.5511   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.0689   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.1429   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2504    1.2653   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.3741   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    2.3718    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.7007    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -1.2428   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.8373   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -2.5440    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    1.1748   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.6368    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.2000    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.4687    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.5962    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -3.6050   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.0161   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.7809    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    2.0829    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.6810   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    3.2604    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    2.8437   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3196   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -1.8615   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.4650    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    3.3273    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0882    2.1479   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    0.3934   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268    1.7927   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 26  1  0  0  0  0
  4 50  1  0  0  0  0
  5 26  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
JISVTSUBJCPLSV-TWBCTODHSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.387

> <EXACT_MASS>
381.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5657512938012278

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71410607103212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-4.7618795989518885

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.467820620403403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9041898528233694

> <JCHEM_PKA_STRONGEST_BASIC>
9.242233334507961

> <JCHEM_POLAR_SURFACE_AREA>
185.87

> <JCHEM_REFRACTIVITY>
93.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e+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 N(4)-Adenosyl-N(4)-methyl-2,4-diaminobutanoic acid (DB03458)

Structure for N(4)-Adenosyl-N(4)-methyl-2,4-diaminobutanoic acid (DB03458)