3D structure for METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE (DB08669)

6914647
  -OEChem-10051721253D

59 59  0     1  0  0  0  0  0999 V2000
   -4.9577   -2.2905    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    2.1704    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.5584   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    1.2999    2.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -2.3819    1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -0.8082    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -1.6959   -0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.3974   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.6377    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -1.7916   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.0632    0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1575   -2.0453    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2772   -1.2736   -2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -2.4447   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.0588    0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8956   -1.4227    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8188   -1.0508   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    1.2194    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.8955    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.0324   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -3.4704   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.8290    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    1.0900   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    2.7985   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7218    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.9826   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    3.7531   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    3.3508    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -1.0320    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.0944    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -2.5657   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.4940   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.2439    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -1.9576    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.4071   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.0517   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.9919   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -3.2812   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824   -2.8339    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.7267   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    0.1447    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.5681   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.3293   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -3.7296    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -4.1872    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -3.5993   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -0.2632    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    1.3155    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    1.7774    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.4659   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -2.1356    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    3.3526    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    2.0342   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    4.7403   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    3.8471   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    3.4114   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    3.0977    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.0221    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.8572    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 15  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

> <INCHI_KEY>
BMHZOSJVDHAFEE-SVGFKBNWSA-N

> <FORMULA>
C20H31N3O5

> <MOLECULAR_WEIGHT>
393.4772

> <EXACT_MASS>
393.226371117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8914984676441507

> <JCHEM_AVERAGE_POLARIZABILITY>
41.52884745318682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.9990065130000001

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.694604110025812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968400691796699

> <JCHEM_PKA_STRONGEST_BASIC>
7.914753612550032

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
104.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE (DB08669)

Structure for METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE (DB08669)