3D structure for 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid (DB03471)

446783
  -OEChem-12201913313D

62 63  0     1  0  0  0  0  0999 V2000
   -2.4987   -2.2342   -2.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -0.5530    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    1.1812    1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.2548   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.0197   -0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3668    1.0025   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    0.4546    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.4999    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.6499   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -3.7857   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -3.4572   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -3.0206   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.3435    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -2.2665   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9038    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    2.4573   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -2.2199   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -1.1263    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    0.2027    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.9739   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.8258   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.1125   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -1.1279    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    2.8588   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    4.7107   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.2271   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    0.8992   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -0.1158    1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    0.8976    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -0.2426   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.5617   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.8633   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.4571    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.5004    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.6547    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    1.9967    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.3459    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.7370   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -2.4282    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -4.7011    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -3.9932   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -3.2129   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -3.9462    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.3162   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.3109    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -1.3820    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -0.3309   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.7188    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.9731   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -3.1531    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.4186   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    0.9100   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    4.2143    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.0988   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.9109    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.4817   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    5.7762   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    4.9160   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    1.6890   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -0.1165    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7290   -0.2112    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284    1.6858    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 61  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H](CCC(O)=O)CCC1=CC=CC=C1)C(=O)CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1

> <INCHI_KEY>
SMNHQYPORNSAQH-HSZRJFAPSA-N

> <FORMULA>
C25H33NO3

> <MOLECULAR_WEIGHT>
395.5344

> <EXACT_MASS>
395.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9960778454192588

> <JCHEM_AVERAGE_POLARIZABILITY>
46.789454701037585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.771698189333334

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.931823091969507

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595231244317814

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7762532642170046

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
116.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <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 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid (DB03471)

Structure for 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid (DB03471)