3D structure for PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID (DB08328)

25011726
  -OEChem-10051721183D

54 53  0     1  0  0  0  0  0999 V2000
    1.6187   -0.9917   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    2.9838    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    3.5035    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.3611   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.8637   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -1.2061   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    1.3874    1.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -0.3955    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    1.2946   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.8677    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008    0.0340   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.9095   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    2.3539   -2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -3.1733    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    2.3625    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -2.1567   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.5076   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -4.4612    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -2.5909    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.6094    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.6606    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    0.8048    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.5319   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.2596   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.1153    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.3476   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.2778   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.4306   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    1.7876   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.2098   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.6250   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.9734   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.2689   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    3.2241    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.4795    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -2.6264   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -3.8765   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -4.2761    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -4.2631    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -4.9064   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -5.2102    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -3.3191    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.6988    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -2.2947    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    2.6499    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    1.4471    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -0.3711    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8455    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.2183    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.1528   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -1.5608   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    0.7445   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   -0.3552   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931   -1.0044   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 54  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCO)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1

> <INCHI_KEY>
BUEKNBNKVUKNIB-LBPRGKRZSA-N

> <FORMULA>
C16H30N2O6

> <MOLECULAR_WEIGHT>
346.4192

> <EXACT_MASS>
346.210386702

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0731304846144794e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01945333941174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.3880818289999997

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.182727352149834

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.684939231173642

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0509025365823597

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
87.3762

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 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 PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID (DB08328)

Structure for PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID (DB08328)