3D structure for (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid (DB07448)

25138289
  -OEChem-10051721023D

49 50  0     1  0  0  0  0  0999 V2000
   -0.1676    0.7645   -0.3548 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1620    0.1031    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.1735   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.8824    1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    3.5461   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.2845   -2.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -0.4135   -1.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5410    0.6250   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.1724    0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4557   -0.8369   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.9723   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.3123   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.6504    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.4245   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.1916   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -0.7449    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -1.3953   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815   -0.5549   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.2937    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -2.0361    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -2.6865   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -1.0202   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.7591    1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.0068    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -1.1224    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -1.3197   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.4373   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.1270   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.6491    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.5566   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.3822    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    1.2359   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.6755    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.8626   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    1.0398    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -0.2807   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.3930   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.0111    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    0.0021    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -1.1582   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -0.4813   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.0157    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    3.8358    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -2.2857    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -3.4422   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950   -1.3036   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.8393    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -4.0121    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150   -1.4850    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 43  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

> <INCHI_KEY>
QELOIXSGJMIHBZ-MSOLQXFVSA-N

> <FORMULA>
C19H24NO4P

> <MOLECULAR_WEIGHT>
361.3719

> <EXACT_MASS>
361.144294773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996583469361607

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12030116001345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.759899804673691

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.667566684846758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.05713155668078542

> <JCHEM_PKA_STRONGEST_BASIC>
9.915437562717246

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
97.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-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 (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid (DB07448)

Structure for (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid (DB07448)