3D structure for (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (DB07596)

11188898
  -OEChem-10051721053D

56 59  0     1  0  0  0  0  0999 V2000
    5.9347   -1.0574   -0.2738 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    2.7480    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.3301   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -1.6989   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -1.7775    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3893    0.0782    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -0.4996   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.2904   -0.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7476   -0.8702    0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2536   -0.9163    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9155    0.0156    0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5970    0.4109    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8600    1.6061    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -2.0837    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -1.5218    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.6471   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.0955    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.2366   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.3933    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    0.7590   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -2.1656    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -0.8318    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    1.5851    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.8330    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    0.3771   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    1.5692    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.3607    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    3.9437    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7137    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.0219   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    0.2717    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.4634    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.7321    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.4638   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -2.8687    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -2.5220   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453   -1.8328   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.9173    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    1.7519   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    2.5648    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -3.0437    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.9829    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.1052   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.2512   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -0.6587   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    0.5456   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.8397   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -2.5721   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.8657    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.5107    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -1.8057   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    4.0049    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    4.0687   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    4.7821    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702   -0.0552    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -0.0020   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  6 25  3  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  2  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

> <INCHI_KEY>
NTSPHKOMJMBWOU-NNKXXINSSA-N

> <FORMULA>
C21H28N2O4S

> <MOLECULAR_WEIGHT>
404.523

> <EXACT_MASS>
404.176978084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00031796606505768026

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38563512184681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9bS,11aR)-1-(cyanomethyl)-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfamate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.237746699333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.497481113081804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.876527739766756

> <JCHEM_POLAR_SURFACE_AREA>
102.41

> <JCHEM_REFRACTIVITY>
106.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 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 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (DB07596)

Structure for (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (DB07596)