3D structure for (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide (DB04244)

5288593
  -OEChem-03271816003D

65 67  0     1  0  0  0  0  0999 V2000
   -3.3463   -1.4938    1.3796 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.8033   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -4.0645    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.0403    2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -2.0216    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -2.2699   -1.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.6170    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.4477   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.4420   -0.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3529   -1.9144    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -0.8059    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4752    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -2.6446   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.0776   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    0.2042    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -3.2289   -2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.7946   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -3.5088   -1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7795   -0.8931    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.6815    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -2.2564   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.0061    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.2811    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    3.0165    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    3.2624   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    4.0578    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -0.1481    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    4.5492   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    5.3448   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    5.5904   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.0360    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    2.0248   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    0.5374   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    1.7786   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.9674   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -2.6588   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -2.4471    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.2897    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.7870   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.5432   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.5883   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.7251    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -0.2823    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.9972    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -4.1606   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.8307   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.2903   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.1013   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -4.2643   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.8940    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -1.8150   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -1.5142   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -0.3185    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.9593    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.3133   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -3.3720    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.4569   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    3.8832    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    4.7394   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    6.1556    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    6.5921   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    1.2203    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    2.9896   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    0.2957   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    2.5354   -1.8222 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 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 56  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C[C@@H](O)CN([H])S(=O)(=O)C1=CC=CC=N1)C(=O)[C@H](CC(C)C)C1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1

> <INCHI_KEY>
YCDHZDINQZLSRR-DNQXCXABSA-N

> <FORMULA>
C26H31N3O4S

> <MOLECULAR_WEIGHT>
481.607

> <EXACT_MASS>
481.203527185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.53192441292936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[1,1'-biphenyl]-3-yl}-N-[(2R)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methylpentanamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.7719734930000004

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306063428247498

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.863549078361135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.729166382363356

> <JCHEM_POLAR_SURFACE_AREA>
108.39

> <JCHEM_REFRACTIVITY>
132.8085

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[1,1'-biphenyl]-3-yl}-N-[(2R)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methylpentanamide

> <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 (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide (DB04244)

Structure for (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide (DB04244)