3D structure for (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE (DB08170)

15942651
  -OEChem-10051721153D

48 50  0     1  0  0  0  0  0999 V2000
   -1.8519    1.9505    0.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.7777   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.4679    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    2.8732   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -1.7168   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -2.4491    0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    3.4868   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -2.8954   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    1.2467    1.0918 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4225    2.3018   -1.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    0.8164   -0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3231    0.2357    2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.0027    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.0617    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.4599    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.5052   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.1054   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -1.2516    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.5011    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -1.3058   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -1.6745    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0920   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.2066    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.0542   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -1.3529    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -1.7766   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -0.8701   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.2723   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.2377   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -0.7084    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.5969    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.7571    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.9202    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.2226   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.5440    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.6428   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.1050    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.6440   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -1.3258   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651   -1.9119    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.6846    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.7235   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.0967   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   -1.3518   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    3.1714   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -2.5116   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -4.1826   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -3.5220   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7 10  1  0  0  0  0
  7 45  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

> <INCHI_KEY>
AYFCYVLVRYQGME-QGZVFWFLSA-N

> <FORMULA>
C18H20N2O7S

> <MOLECULAR_WEIGHT>
408.426

> <EXACT_MASS>
408.099121694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023759415021050702

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57747130431126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0518977426666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866110506886965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.641231706392265

> <JCHEM_PKA_STRONGEST_BASIC>
-4.570204648524618

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
100.25550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE (DB08170)

Structure for (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE (DB08170)