3D structure for (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER (DB08549)

5327153
  -OEChem-10051721223D

50 52  0     1  0  0  0  0  0999 V2000
   -4.2658   -3.3694    0.1567 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.3413   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    2.7607    1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.4353   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -3.1683   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -3.5466   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -4.3895    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.5227   -0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    4.8007    0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -1.8617    1.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    2.7666   -0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5036    2.5406   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.3769    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.3915   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.3605   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.4191    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.7113    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    1.3239   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.5089   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.7638    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.2526   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    5.6632    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.2467   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -1.0852   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -1.2192    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -2.1736   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -2.4573    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -3.4118   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -3.5536    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    3.4282   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    2.3110   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    3.4573   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3592    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.5369   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.5009    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    2.1084   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146    0.2206   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    5.2458   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -1.6106    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.3563   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.0573   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    6.4870    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    6.0595    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    5.1164    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.3725    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -2.0749   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859   -2.9038   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -2.5680    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -4.2658   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -4.5177    1.0518 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 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 47  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1

> <INCHI_KEY>
MFDBNNQUDZFSES-KRWDZBQOSA-N

> <FORMULA>
C19H21N3O6S

> <MOLECULAR_WEIGHT>
419.452

> <EXACT_MASS>
419.115106109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.00000000502419

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10596523343274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
1.1238234563333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.032104383096874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3696324486545721

> <JCHEM_PKA_STRONGEST_BASIC>
-4.356872965518974

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998

> <JCHEM_REFRACTIVITY>
104.88900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 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 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER (DB08549)

Structure for (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER (DB08549)