3D structure for methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate (DB08505)

23640756
  -OEChem-10051721223D

51 51  0     1  0  0  0  0  0999 V2000
    2.7214   -2.9468    0.5938 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    1.7231   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -0.6532   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344    1.2536    0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -0.0046    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065   -1.3198   -1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    1.0333    0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616   -0.2076   -1.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    2.0224    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    3.2304    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    2.3710    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    2.8539    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    1.1617    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -0.0099   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2458   -1.3862    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    1.8201   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.5613   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.7689    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224    0.2845   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    0.3755   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.4515   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.4282    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.8041   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.7807    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.4687    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095   -0.4605   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.5813    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.2471   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    3.9953    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    3.6764   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.1267    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.8288   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    2.4847    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    3.7468    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.6982    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.4027   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.0269   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.1669   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -1.4179    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    2.2829    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    2.0601   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.2177    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.7141   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.8932    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -3.3393   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -1.5103    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.1484   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266    0.4883   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -0.4899   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.2759   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -2.0377   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 51  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  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
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C(Br)C=C1)(NC(=O)CCCCCCC(=O)NO)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

> <INCHI_KEY>
UPYGSQPRAHMDPD-HNNXBMFYSA-N

> <FORMULA>
C18H25BrN2O5

> <MOLECULAR_WEIGHT>
429.306

> <EXACT_MASS>
428.094684567

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01223667811911466

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87372521483423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.6041214033333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.162542364763556

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90723610695759

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5480566606511446

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
99.8361

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate (DB08505)

Structure for methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate (DB08505)