3D structure for (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide (DB04108)

5287684
  -OEChem-10051720283D

50 51  0     1  0  0  0  0  0999 V2000
    1.4101    2.7682    0.3962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -2.1058   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -2.7278   -1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.9901    0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    0.1244    1.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.2076    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9751   -1.7270    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7289   -2.3702   -0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9280    0.6485   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.4501    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -2.2025   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.2483   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    2.1689   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -3.8396    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    0.5678    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.8607    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.1711   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.1483    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -1.0584    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.7791   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.3779   -2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    2.1805   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    4.5313    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    5.3222    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.0253    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.2752    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -2.3304   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.3657   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.4064   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.6155    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.4884    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    2.6471   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -4.0985    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -4.4775   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -4.1292   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.4584    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.1007    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.7731    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.3971   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    0.7603    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.0775   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.3674    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    2.4226   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.6941   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    3.1207   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    4.8805   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    4.6883    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    6.3883    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    5.0154    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    5.2067    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 41  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCSCC)[C@]([H])(O)C(=O)N[C@@]([H])(C)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1

> <INCHI_KEY>
AIIOXZPEXXZCML-KKXDTOCCSA-N

> <FORMULA>
C19H26N2O2S

> <MOLECULAR_WEIGHT>
346.487

> <EXACT_MASS>
346.171498776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982649160752162

> <JCHEM_AVERAGE_POLARIZABILITY>
38.964655330783586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.242670462666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.978288867354125

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573602915180862

> <JCHEM_PKA_STRONGEST_BASIC>
8.75314620343098

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
100.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-03 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 (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide (DB04108)

Structure for (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide (DB04108)