3D structure for (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid (DB07070)

11711595
  -OEChem-10051720553D

51 52  0     1  0  0  0  0  0999 V2000
   -1.7557   -1.6305   -0.9447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011    1.6408    0.0298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    1.2903   -1.9743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -0.3556   -0.8279 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -3.9229   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    2.6304   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    3.1687    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    0.3688    2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -1.7491    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    2.1577   -0.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5402    1.0037    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.3092    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    3.2792   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.6501    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -1.8627    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -1.1810   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.6993    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    4.4431   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.2114    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.7346   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -2.3937   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -0.4779    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.1631    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.7654   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.7360    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.4305   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.7526   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.4686   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    1.0327    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    0.7471   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.7936   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    1.2477    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853    0.8559   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    2.8742   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    3.6594    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0284    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -0.9245   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    5.1784   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    4.1003   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    4.9544   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.7838    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.2948    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -3.0190   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -2.4007    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.9887   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    1.2115    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -4.2738   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -5.6542   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -5.0793   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -0.9430   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    1.7345    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 17  2  0  0  0  0
  8 22  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

> <INCHI_KEY>
BDLLIPYDNFENMY-ZDUSSCGKSA-N

> <FORMULA>
C21H21F4NO4

> <MOLECULAR_WEIGHT>
427.3894

> <EXACT_MASS>
427.140670985

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988098144836715

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94015557351257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.704786343333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650786599213312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0762135048790675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8391810633543282

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
102.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid (DB07070)

Structure for (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid (DB07070)