3D structure for R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid (DB04416)

446165
  -OEChem-10051720343D

49 50  0     1  0  0  0  0  0999 V2000
    2.9597    1.6558    0.8969 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    2.5256   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.0247    2.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651   -0.1850   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    0.6142    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9329    0.2650   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -3.4368    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.0888    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.3481   -0.6640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2341    1.4131    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.0334    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -1.8650   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    1.0916    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    1.5494   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.9002    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.3581   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    0.8343   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.0860   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.0463    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    1.5232   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.2378    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    1.3317   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -2.3108   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    0.4512   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.6757   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -3.1182   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161   -0.6497    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -3.8727    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.1555   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.4068    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -2.3644   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -2.1899   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.9815    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.7898   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.6767    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.4405   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -0.6262    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    2.2416   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -0.9409    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    1.8761   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    0.0936   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -4.0021   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -2.3225   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101   -0.3082    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256   -1.6676   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623   -0.6739   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -4.0912    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -4.7850    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -3.0892    1.0393 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  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
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  3  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1

> <INCHI_KEY>
QJKGJGURDPRKGW-LJQANCHMSA-N

> <FORMULA>
C20H21NO6S

> <MOLECULAR_WEIGHT>
403.449

> <EXACT_MASS>
403.108958099

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0004833284950023

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38526605901703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methoxy-2-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}hex-4-ynoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.697976035

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.19824735273586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.175516732635901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096637904049776

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
104.90380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-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 R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid (DB04416)

Structure for R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid (DB04416)