3D structure for N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE (DB07571)

6857710
  -OEChem-10051721053D

63 64  0     1  0  0  0  0  0999 V2000
   -5.8315    0.6181    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.4868   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6942    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.1143    1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -4.9346    0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    0.5799   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    1.6706   -0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.4155   -0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9725    1.9792    0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3357    3.3984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    4.5226    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    0.2096   -0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8986   -1.5957    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.9515   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    4.4773    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    5.9081   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -2.4861    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    1.4039   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -3.5813   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -2.2139    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    0.7642    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -4.4041   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -3.0367    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -4.1318    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.2127    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.1685    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.0331   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    0.7368    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.9923   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    0.7777    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -0.0869   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -0.7838   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.8528    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    3.4752   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.5665   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    4.3685    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.5579   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -2.2151    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -1.2354    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0273    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    3.5733    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    5.3285    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    4.5162    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    5.9633   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    6.6848    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    6.1377   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    2.1031   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    2.2526   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    1.1415   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    1.7546   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    0.9779    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -3.8022   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.3692    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -5.2552   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.8162    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.0709    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.2292    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -4.5981    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.7414   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    1.4168    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -1.6650   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    1.4830    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -0.0549   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  1  0  0  0  0
  5 58  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  2  0  0  0  0
 20 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
ZUWYQZGBCBSHFK-HSQYWUDLSA-N

> <FORMULA>
C24H32N2O5

> <MOLECULAR_WEIGHT>
428.5213

> <EXACT_MASS>
428.231122144

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003122297183617537

> <JCHEM_AVERAGE_POLARIZABILITY>
46.633363097746496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.750552233333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.561010268831776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504217342778396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8457972679996013

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
118.29959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-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~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE (DB07571)

Structure for N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE (DB07571)