3D structure for (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid (DB07679)

10713671
  -OEChem-10051721073D

52 53  0     1  0  0  0  0  0999 V2000
   -0.6555    0.4694   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -1.8974   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.5286    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -1.9580   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -0.6553    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    2.3918   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.0585    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    2.0926    0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7365    3.2096   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    0.7920   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.2461   -0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4202    4.5136    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    3.4112   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -2.4014    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    2.3817    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    1.1209    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    2.0513    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.3008   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.4115    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -1.1052   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.2338    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.7325   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.0264    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.1452    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -2.6021   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -1.9069    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    1.9444    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.9348    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    2.7338   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.3204   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.8890    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    5.2919    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    4.3749    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    3.7218   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    4.2075   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    2.5220   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.4191    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -3.3618    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.3489    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.9124   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    3.0672    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.4124   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.5144    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.2250   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.8321   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.6316   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -1.0141   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -3.0488   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.7794    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -2.8378   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.5734    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783   -1.9635   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 52  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07679

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=CC=C(OCCCCC(=O)N[C@@]([H])(C(C)C)C(=O)N1)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
RRAAROKJUVKWAF-RDJZCZTQSA-N

> <FORMULA>
C19H26N2O5

> <MOLECULAR_WEIGHT>
362.4201

> <EXACT_MASS>
362.184171952

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999440288449454

> <JCHEM_AVERAGE_POLARIZABILITY>
37.186184667630435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,12S)-7,10-dioxo-9-(propan-2-yl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.761338243333332

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.349856206075177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.786428213759872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1129403969406169

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
94.81259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-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 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid (DB07679)

Structure for (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid (DB07679)