3D structure for (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE (DB07583)

5327110
  -OEChem-10051721053D

51 54  0     1  0  0  0  0  0999 V2000
    8.5294    3.0018   -0.5378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.7120   -1.7485 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -1.1034   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -2.1210   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.2839   -2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.9424    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.3069   -0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    3.3042    0.7962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -1.0908    0.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -1.7382   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -2.1223    0.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1121   -2.2053    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.0685    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.4296    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -0.4806   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.3220    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    0.7862   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -1.6323   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    0.8839    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    0.7362    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.3636   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -1.5316    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.9580   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -0.2803    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    2.1611    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    1.7660    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    0.6663   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.1722   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    1.7311   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.0704    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -2.6412   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -1.0558   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -3.0720   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.4563    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.1952    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -2.8288    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -2.0889    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.5866    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.6584   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -2.3668    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -1.5814    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -2.6248   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.7744    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -1.1869   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -2.4280    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.9942   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880   -0.2197    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    2.3067    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    2.5898    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.6261   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    4.1023   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

> <INCHI_KEY>
RLNNFNGBXLTQOB-RBUKOAKNSA-N

> <FORMULA>
C21H22ClN3O3S

> <MOLECULAR_WEIGHT>
431.936

> <EXACT_MASS>
431.107039982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925564940326662

> <JCHEM_AVERAGE_POLARIZABILITY>
44.62559484411776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.195295399032529

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.100531980748695

> <JCHEM_PKA_STRONGEST_BASIC>
9.165201594027367

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
112.82799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-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 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE (DB07583)

Structure for (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE (DB07583)