3D structure for N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine (DB02062)

5478838
  -OEChem-10051719473D

56 57  0     1  0  0  0  0  0999 V2000
    4.7593   -0.6073    0.0882 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0466   -1.5652    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    0.6928    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4417    2.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.1147   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    4.1594    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.2020    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.3261   -2.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.1625    0.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4407   -1.6690    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -2.1609    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.5111   -1.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8530    0.2299    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.7299    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.8620   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -2.1199   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.9422    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    2.5842    0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3665   -1.7220   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -0.5442    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.9341    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.4770   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.0426    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -0.5214   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -1.3192    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.6745   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -0.9212   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657    1.0725   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    0.2746   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.0891   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -2.6700    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.7674    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -2.2983    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -3.1504    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -0.0106   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -2.3888   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.7484   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -2.5066   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.9426   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -1.8587    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -0.1137   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.2198   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -2.7315   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.6363    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    2.6883    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -2.0340   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    0.0692    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    3.1791    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    4.5254    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    3.4172   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -2.2543    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.3081   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.4501   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346   -1.5423    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.0035   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    0.5845   -0.9608 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 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 40  1  0  0  0  0
  4 13  2  0  0  0  0
  5 23  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

> <INCHI_KEY>
CWJPVKSBGVPXRD-QMTMVMCOSA-N

> <FORMULA>
C21H27N2O5P

> <MOLECULAR_WEIGHT>
418.4232

> <EXACT_MASS>
418.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017631511681973

> <JCHEM_AVERAGE_POLARIZABILITY>
42.608105929821605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-({[1,1'-biphenyl]-4-yl}methyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.6536434870606658

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233485508979776

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.04377127961443461

> <JCHEM_PKA_STRONGEST_BASIC>
9.564494438726042

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
110.95000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-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-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine (DB02062)

Structure for N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine (DB02062)