3D structure for [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron (DB02560)

Mrv0541 02231216172D

23 23  0  0  1  0            999 V2000
   -0.0787    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6990    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.6046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    1.7605    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0816    2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
DB02560

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1

> <INCHI_KEY>
RJXOEUFRQATKAB-NWDGAFQWSA-N

> <FORMULA>
C13H19BClN2O6

> <MOLECULAR_WEIGHT>
345.564

> <EXACT_MASS>
345.102469523

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.043954642245288666

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86743149789721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.3967017552924768

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165765234279107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6830423388812505

> <JCHEM_PKA_STRONGEST_BASIC>
8.337503224143235

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
78.0495

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 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 [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron (DB02560)

Structure for [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron (DB02560)