3D structure for 7-(Carboxyamino)-8-Amino-Nonanoic Acid (DB03624)

444640
  -OEChem-10051720193D

36 35  0     1  0  0  0  0  0999 V2000
   -3.5160    2.6484   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    2.0530    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.4656    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -0.1168   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.6284   -0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.9487    0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.4816    0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0256   -0.2438    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.2502    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.8350   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5331    0.0370    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -0.1027   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0036   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.2144    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.7859   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.1497   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.4691    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.9858    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.7262    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -1.2294   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.4884   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.8936   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.6592    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    1.0496    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.1218   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.5688   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.5752   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168   -1.9228   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.9822   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -1.2469   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -3.8334    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -2.9372    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.2259    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -0.4996    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    3.4824   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728    0.4450   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1

> <INCHI_KEY>
OQNJZSIPDMTUAJ-JGVFFNPUSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.997847166390864

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62225317653803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-1.7933115658979262

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.578240291476705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.714567872255411

> <JCHEM_PKA_STRONGEST_BASIC>
9.445176166413134

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.597899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 7-(Carboxyamino)-8-Amino-Nonanoic Acid (DB03624)

Structure for 7-(Carboxyamino)-8-Amino-Nonanoic Acid (DB03624)