3D structure for [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid (DB06887)

5327152
  -OEChem-10311712383D

49 50  0     1  0  0  0  0  0999 V2000
   -5.1504   -1.4671    0.2527 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.8591    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.9640    1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.2424   -0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -1.0142   -1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -2.3767   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -1.8961    1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    0.1162   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    3.4962    0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.0036    0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    1.5237   -0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3406    1.9270   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.4135    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.4245   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    0.3041    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    2.3291    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.1570    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -0.6325   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.0495   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -2.6863    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.4784    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.5804   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -2.9612   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -3.9878    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -1.9528    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    4.4570    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.6936   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    3.0186   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    1.5034   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -1.4640    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.3981    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.0135    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    2.9074   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    2.0808   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    3.7214   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   -2.1291   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -3.8004   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -3.2228   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -4.6782    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -3.7888    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -4.4913    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.1643    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -2.6522    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.4941    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.7359    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    4.7793    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    5.3148    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    4.0229    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -0.2907   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 49  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 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 35  1  0  0  0  0
 10 21  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)[C@@H]1CC2=CC=C(NS(O)(=O)=O)C=C2CN1C(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1

> <INCHI_KEY>
PPSSYXOFPICMQD-ZDUSSCGKSA-N

> <FORMULA>
C16H23N3O6S

> <MOLECULAR_WEIGHT>
385.435

> <EXACT_MASS>
385.130756173

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54083233099992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.4533099866666669

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.1202344109346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.369632456287234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35687955922509

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
94.082

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid (DB06887)

Structure for [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid (DB06887)