3D structure for 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One (DB04298)

54688711
  -OEChem-10051720323D

72 75  0     1  0  0  0  0  0999 V2000
   -1.9595   -0.9610    1.3908 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.8287    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.5879   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.2253    2.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -4.2158    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    0.9401   -1.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.7578   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    1.5210    0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5160    4.0145   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    3.1573    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    4.6033    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    5.1586   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3547    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    1.2212   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.0460   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.2321   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.0911    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.1520    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -1.0891   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.4036   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.8253   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.4228    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -2.7506    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.3051    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -3.4543   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -1.8759    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    0.9175    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -3.1905   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012   -0.8469   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333   -3.4996   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.9218    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -3.5566   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.3756   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    0.4934   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    2.8164   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    2.6362   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    4.1077    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    2.5355    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    4.0670   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.1190    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    5.1854    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    4.6429   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    5.4825   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    6.0273    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.5424    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.5614    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.9013   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.1142   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.9012   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.2349   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.2951   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.6220   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    0.1944   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -4.4740   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -1.6643    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    1.6534    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -1.4695   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -3.3527    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -3.3675   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -4.6349    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -2.2014    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -2.8519    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -3.9213    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -3.4993   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -3.1033    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018   -4.5565    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    3.3683   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    3.3013   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489    2.9162   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -5.0543   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4269    0.2871   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771    1.9057   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 51  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 70  1  0  0  0  0
  6 34  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  2  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 33  2  0  0  0  0
 27 56  1  0  0  0  0
 29 34  2  0  0  0  0
 29 57  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(SC2=C(O)C[C@](CCC3=CC=C(O)C=C3)(OC2=O)C2CCCC2)=C(C=C1N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1

> <INCHI_KEY>
ZEBFKFGJWHOOST-LJAQVGFWSA-N

> <FORMULA>
C29H37NO4S

> <MOLECULAR_WEIGHT>
495.673

> <EXACT_MASS>
495.244329367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03936563229303461

> <JCHEM_AVERAGE_POLARIZABILITY>
55.734156087572856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.7224175216666655

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.542430570416135

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.415798187401645

> <JCHEM_PKA_STRONGEST_BASIC>
3.8561348233712356

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
145.73650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 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 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One (DB04298)

Structure for 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One (DB04298)