3D structure for N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine (DB03949)

5289470
  -OEChem-12101917123D

63 65  0     1  0  0  0  0  0999 V2000
   -1.2203    4.0312    2.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.5770   -1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    1.0178    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -4.5077   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -5.3890   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.3329    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.1682   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.2703   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.2019   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0441   -0.3604   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -3.2243   -0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6376   -1.0162   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -3.6041    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.0287   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    3.1528    0.7413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440    1.6715    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    3.4268    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.5536    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -4.4745   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3450   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132   -0.9278    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    3.2045   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -2.6062    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.5310    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    1.7045    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.5683    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.9467   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2573   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    0.7477    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -1.6362    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.5608    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.6137    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.7415   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    4.0520   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    2.7940   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -0.5489    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.2240   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -1.4033   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.7830   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.7614   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -3.8005    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -4.5489    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.5610    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    3.5447   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    4.4647    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    2.8014    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    2.0998   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -1.9559    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -3.3966   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -1.4816    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    2.7293    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295   -1.3129    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    5.2730    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.1169   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    5.2412   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    1.0278    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.6817    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.2314    2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.7606   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    4.8712   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -5.3313   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    2.6338   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.9655    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 61  1  0  0  0  0
  5 19  2  0  0  0  0
  6 32  1  0  0  0  0
  6 63  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 49  1  0  0  0  0
 24 31  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 33  1  0  0  0  0
 27 54  1  0  0  0  0
 28 34  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 33 35  2  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03949

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1

> <INCHI_KEY>
GIVBBFGMRNXKPE-HJOGWXRNSA-N

> <FORMULA>
C27H28N2O5S

> <MOLECULAR_WEIGHT>
492.587

> <EXACT_MASS>
492.171892706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49333082339879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.164359736

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.076872733796506

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741527976089213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057424790594516

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
135.39950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <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 N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine (DB03949)

Structure for N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine (DB03949)