3D structure for 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid (DB03207)

444698
  -OEChem-10051720113D

47 50  0     1  0  0  0  0  0999 V2000
    0.7959    2.0064    0.9413 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    3.1696    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.1173    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    2.4968   -2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.8859   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.8762    0.4221 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3415    0.9057   -1.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6472   -0.4631   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -0.4559    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.3624   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.3568    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.7958   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    1.2945    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -2.2246   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -2.2144    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -3.0678   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165   -3.0627    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.5332    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.5352   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    0.2015    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -0.0220    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.9801   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -0.3736   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -1.6397   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    0.3381    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -2.1943   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.2164   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0996   -1.4826   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.3695   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.3380   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.9699   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.9637    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3010    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -2.2464   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -2.2292    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -3.7349   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -3.7259    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    0.3392    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.1311   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6284    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    1.1628   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    3.0872   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -2.2082   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811    1.3263    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -3.1802   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965    0.3377    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773   -1.9142   -0.8159 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

> <INCHI_KEY>
BNVMUDXGABBWGP-OAQYLSRUSA-N

> <FORMULA>
C22H19NO4S

> <MOLECULAR_WEIGHT>
393.456

> <EXACT_MASS>
393.103478791

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997785670273942

> <JCHEM_AVERAGE_POLARIZABILITY>
41.407175125835415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2-{[1,1'-biphenyl]-4-sulfonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.128155298666668

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.345338467910375

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
106.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-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 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid (DB03207)

Structure for 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid (DB03207)