3D structure for N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID (DB08635)

11963512
  -OEChem-10051721243D

48 49  0     1  0  0  0  0  0999 V2000
   -6.9244    2.6608    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4298    1.0584    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.1745   -0.1627 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9323    0.1054    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.7910   -0.1117 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0206    0.9573    0.0155 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3628    0.0811   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114   -1.2282   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661    0.6853   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -1.3614   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    1.9956   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -2.8223    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.9139    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.3758   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.5030   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -1.4860    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.0520   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408    1.8406    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.0566   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.7464    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -0.3026    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.0400   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -1.2370    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    0.5309    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    1.4595   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.8173    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -0.1104    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    0.8183   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -1.1072   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -1.9329   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    0.8647   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -0.0374   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8160    2.3842   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    2.7510   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -3.7642    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -2.4966    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958   -3.0351    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.6781    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.0970   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.9312    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8190   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.8960   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.7244    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    1.8001   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.2911    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    2.5488    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    2.5183   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -1.5688    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB08635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCCCC(O)=O)C1=CC=C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

> <INCHI_KEY>
QLLZAVDYYAQESE-AATRIKPKSA-N

> <FORMULA>
C20H22N2O4

> <MOLECULAR_WEIGHT>
354.3997

> <EXACT_MASS>
354.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9670228365490458

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66901334006668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[methyl({4-[(1E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.896648643659443

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.693450557912183

> <JCHEM_PKA_STRONGEST_BASIC>
5.460520806078593

> <JCHEM_POLAR_SURFACE_AREA>
83.67999999999999

> <JCHEM_REFRACTIVITY>
102.4019

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-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-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID (DB08635)

Structure for N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID (DB08635)