3D structure for N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE (DB04612)

5388929
  -OEChem-10051720383D

81 84  0     1  0  0  0  0  0999 V2000
    2.7348    1.6845    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    3.8675   -0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    0.3332    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -0.6332    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    2.1721   -0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.3760   -0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    1.6396    0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -0.2253    2.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.8181   -1.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6584    0.9366   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    2.1238   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0413    3.0454   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    1.6774   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    2.0143   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.6774   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.0815   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.4332    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9443   -2.4002    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -3.7735   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    2.0978   -3.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    0.9439   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.3733   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -3.0039    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -4.4690    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -4.7125   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    1.9469    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    0.4719    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -4.0744   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -5.9366   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    0.7157    2.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2728   -5.2904   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -6.2215   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    3.2644    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.8966    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.5199    3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    3.5314    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    1.1638    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    2.4811    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    0.2348    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    0.4485   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    0.0347   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.1901   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    2.6152   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    3.6015    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    3.7496   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.6730   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -2.2350    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -1.6048   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -2.9754    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.3746    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.1472   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    2.3246   -3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.8789   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    1.1204   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.9500   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.0589   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    3.4379   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    3.5294   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    4.2226   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -2.9270    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -2.4382   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    2.5092    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -4.8166   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -5.0689    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -3.3565   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -6.6781   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    1.7484    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -5.5102   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -7.1709   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    4.0928    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.1314    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    1.2156    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.6957    4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.4938    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.3065    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    4.5572    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.3460    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    2.6890    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0868   -0.4831    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    1.2060    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    0.3026    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 27  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 48  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 62  1  0  0  0  0
  8 30  1  0  0  0  0
  8 39  1  0  0  0  0
  8 75  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  2  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 29  2  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 65  1  0  0  0  0
 29 32  1  0  0  0  0
 29 66  1  0  0  0  0
 30 35  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  2  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 36  1  0  0  0  0
 33 70  1  0  0  0  0
 34 37  2  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 38  2  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04612

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1

> <INCHI_KEY>
QKPXPZYQPBWDHS-MCJAPYMPSA-N

> <FORMULA>
C31H42N4O4

> <MOLECULAR_WEIGHT>
534.6896

> <EXACT_MASS>
534.320605852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.97563646257462

> <JCHEM_AVERAGE_POLARIZABILITY>
59.085597799334266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.6354462149999978

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.637401324657457

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.380399848717435

> <JCHEM_PKA_STRONGEST_BASIC>
8.602628253664891

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
150.04060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-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 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE (DB04612)

Structure for N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE (DB04612)