3D structure for O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID (DB08762)

5492457
  -OEChem-10051721273D

60 61  0     1  0  0  0  0  0999 V2000
   -3.7935    1.8771    1.0851 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4973    0.5302    0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    2.1932    2.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.0241    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -0.4528    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    0.5814   -3.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    1.7507   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.5377   -0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    2.3476   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.3256    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.2725   -0.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    1.3248    1.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1474    0.0664   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5210   -1.4137   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    2.1722    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.6162   -1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2920    0.4263    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -2.3050   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.8905   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.2351   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -2.7933   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -2.6401    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -3.6165   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -3.4633    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.1658   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -3.9514    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    1.3505    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    0.5142    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -0.1722    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    0.4227   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -0.9499    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -0.3550   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409   -1.0414    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.2970    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2281   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.0356   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -1.7228   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.5949   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    2.1501    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    1.8143    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    3.2167    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.6724   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -1.2999   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -0.0762   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.0097   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    2.5601    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.6936   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -2.5459   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.2646    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.9972   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -3.7232    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -4.5919    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    1.1226   -3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.1940   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.7571    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -0.1107    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    0.9510   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -1.4847    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -0.4268   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423   -1.6472    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 46  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 53  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  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 26  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1

> <INCHI_KEY>
UPJNMOBJDSFRTI-FCEWJHQRSA-N

> <FORMULA>
C22H27N2O8P

> <MOLECULAR_WEIGHT>
478.4321

> <EXACT_MASS>
478.150502362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9989610695865714

> <JCHEM_AVERAGE_POLARIZABILITY>
45.734041466848396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl](hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.345141621333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018308773270374

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8442410530319566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.908164016979425

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
117.90160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 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 O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID (DB08762)

Structure for O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID (DB08762)