3D structure for (3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium (DB02766)

21158904
  -OEChem-12142311493D

42 43  0     1  0  0  0  0  0999 V2000
    1.7122    0.2947    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    2.6769   -1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.9370    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.3627   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    4.0470    0.1416 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5526    5.0933   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.5613   -0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7283   -0.3121   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.7336   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    2.0344   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -2.6921   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -2.0889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    2.6739    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    0.5670    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -4.0059   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370   -3.4029    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -4.3612    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.4654    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.1278    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -1.1802    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.1219   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -1.4942   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    0.8078   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -0.5002   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.3617    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.1072   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -0.3096   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.1034   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.4282   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527   -1.3506    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.6050    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    2.1463    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -4.7521   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -3.6796    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -0.1887    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.5026    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -5.3841    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -1.9638    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    2.1441   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -2.5128   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    1.5815   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -0.7448   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  3  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VLIGBVLLNSWVMI-MRXNPFEDSA-O/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1

> <INCHI_KEY>
VLIGBVLLNSWVMI-MRXNPFEDSA-O

> <FORMULA>
C18H18N3O3

> <MOLECULAR_WEIGHT>
324.3538

> <EXACT_MASS>
324.134816457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999812173462

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26018781681569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <JCHEM_LOGP>
3.5935355019999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.472078375417734

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.726243927763433

> <JCHEM_PKA_STRONGEST_BASIC>
-9.02476409220334

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
109.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <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 (3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium (DB02766)

Structure for (3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium (DB02766)