3D structure for THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE (DB07261)

445480
  -OEChem-10051720593D

50 54  0     1  0  0  0  0  0999 V2000
    3.3274   -2.3324    0.9294 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.5708   -0.8257 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -3.3343   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -3.2767    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.2486    2.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.2849   -1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -2.5064   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    2.7263    1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    2.6899    0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    3.0785   -1.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.5473   -0.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0987   -0.4046   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.0324   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -2.2110   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.4642   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.9501   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.7103    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    0.3753   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -1.8063   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.8626   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    0.0030    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.3327    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.4170    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.4702    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    1.0682   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    2.1834   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359    0.5079    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    1.9717   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.8382    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    3.2542   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.5667    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.1835    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.7375   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.4476   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.6844   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3587   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -2.5335   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.9626   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -2.8180   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    1.0121   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.8438    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.0158    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5093    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015   -0.1164    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    1.6855   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598    2.2662    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    3.9933   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    4.0305   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    2.7241   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    4.5632    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 31  2  0  0  0  0
  9 26  2  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCN(CC2=CC3=C(C=CN=C3N)C=C2)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

> <INCHI_KEY>
NVKDOURNRJCKJE-INIZCTEOSA-N

> <FORMULA>
C21H19N5O3S2

> <MOLECULAR_WEIGHT>
453.537

> <EXACT_MASS>
453.092930879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5211437933582236

> <JCHEM_AVERAGE_POLARIZABILITY>
46.935331648024615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3658893380471933

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.022759304722097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.646251172345785

> <JCHEM_PKA_STRONGEST_BASIC>
7.076329877197365

> <JCHEM_POLAR_SURFACE_AREA>
118.27999999999999

> <JCHEM_REFRACTIVITY>
117.34539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-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 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE (DB07261)

Structure for THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE (DB07261)