3D structure for N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide (DB07449)

46937075
  -OEChem-12201918423D

40 40  0     1  0  0  0  0  0999 V2000
    0.3163    2.6236    1.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.3566   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.4532    0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.4127   -0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    3.6210   -0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.3096    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    0.5012    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    1.2332   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0226   -0.5657   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.3346   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    2.5360    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.5824   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -0.3136   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.0734   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.5416    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -0.9299    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.7676   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.3826    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -1.9956    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.4271    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.0403    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    1.2313    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.4644   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.2761   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.0845   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -2.0792   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -1.8379    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.1315    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    4.5532    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    3.5356   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.0284   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.8924    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263   -0.4661   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -3.3419    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -2.6510    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -2.7080    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.7606    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -2.9724   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399    0.6928    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -0.8200    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07449

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(N)=N/CCC[C@H](NC(=O)C1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1

> <INCHI_KEY>
LWFFSSMDFWZNNW-LBPRGKRZSA-N

> <FORMULA>
C14H20N4O2

> <MOLECULAR_WEIGHT>
276.3342

> <EXACT_MASS>
276.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999873106852637

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22429334809184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(E)-(1-aminoethylidene)amino]-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.4004274573333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.10458422147683

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.987851337015472

> <JCHEM_PKA_STRONGEST_BASIC>
11.896714128914175

> <JCHEM_POLAR_SURFACE_AREA>
110.57

> <JCHEM_REFRACTIVITY>
76.76800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <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-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide (DB07449)

Structure for N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide (DB07449)