3D structure for [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala (DB02597)

5289469
  -OEChem-10051719583D

54 54  0     1  0  0  0  0  0999 V2000
   -0.4263    4.3211   -1.4842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.1671   -1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -1.0256    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -4.6025   -0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -5.8915   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    1.1695    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -2.3298   -0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    2.8910   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.0967    0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4066    1.8692    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    3.0313   -0.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9199    1.8217    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -0.1582    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.7024   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    0.8631    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -1.1838    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.5584    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -3.4934   -0.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0930    0.7859    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.1324   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.9116    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -3.3859   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    0.5298   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    2.5738    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -4.7787   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.8828   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    2.6281   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    3.8708   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -0.2400   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8700    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    2.1151    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    3.3189    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    1.5075   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414    2.8267    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    0.2521    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.2043    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    1.6435    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -0.1395    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.1923    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -2.3598   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.5427    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538    0.0959    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5607    1.7676    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    0.4268   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.7917   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -1.1861   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.4613    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -3.3440   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -4.2490   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -2.4807   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.0079   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.6274    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    2.3984   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -5.4565   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@@]([H])(S)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
GOIYKVXXGCPHQU-BPUTZDHNSA-N

> <FORMULA>
C19H28N2O4S

> <MOLECULAR_WEIGHT>
380.502

> <EXACT_MASS>
380.176978084

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0041040305872306

> <JCHEM_AVERAGE_POLARIZABILITY>
41.189033038393575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0115007123333326

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.319279329140812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8254248584967767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.434922828740579

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
102.50760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 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 [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala (DB02597)

Structure for [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala (DB02597)