3D structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID (DB06921)

23653508
  -OEChem-10051720533D

57 58  0     1  0  0  0  0  0999 V2000
   -3.9251   -0.8109    0.0712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.2809    0.6298 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2202   -0.2801    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    1.8195    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.6416   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.3284    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    4.1340   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    2.4438   -0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.6377    0.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.3589   -1.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.3386   -0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6776    2.7581   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    2.0466   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    2.0662    0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9188    2.7259   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    3.6496    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.6732    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.8648   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -1.8916   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.2047   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.3271    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -1.4823   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.9504    2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.8551    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.6391    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.9715   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -2.4503   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -3.4919    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.8245   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -3.5846   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8021   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.2427   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.0766   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.5557   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.6158    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.9188    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    2.3221   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    3.7346   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    2.1106   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    3.8136    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    4.6363    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    3.2242    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -0.6404    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.0821   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.0218    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -1.2409    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -2.8472    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -2.5744    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -1.3902   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -2.2863   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -3.4734   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    4.6445   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -4.0808    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.8954   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -4.2464   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -3.0426   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.4455   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 52  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 27  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)C1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1

> <INCHI_KEY>
FNZHLCNFXRRIIC-RBUKOAKNSA-N

> <FORMULA>
C20H27N2O6PS

> <MOLECULAR_WEIGHT>
454.477

> <EXACT_MASS>
454.132743808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.006063219688588

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37659972402887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-benzenesulfonamido-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.672816088516858

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.651245489494384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5143557807182324

> <JCHEM_PKA_STRONGEST_BASIC>
9.224128519341866

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
114.46779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-01 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)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID (DB06921)

Structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID (DB06921)