3D structure for N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid (DB02046)

449500
  -OEChem-10051719473D

57 59  0     1  0  0  0  0  0999 V2000
   -2.8957    2.9254   -1.1271 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.2061    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.9037   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.7767   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    3.8805   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.4608    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.0404   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.1598   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    0.7343   -0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -3.2882   -1.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.2049   -1.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0813    1.2713    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3267    2.6090    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.2585   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    2.5571    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.1817   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.4516   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.8576    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    3.9288    2.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    1.5675    3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -3.1773    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -2.0874   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -1.4721    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -4.1348    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.6357   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -2.4190    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -3.7293    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.0264   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -2.2593   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.0150   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.6503   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.9213   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.5356    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.9875    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.3512    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    0.5634    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    0.3551   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    2.2092    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    1.0256    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    3.8705    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    4.6439    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    4.3263    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.5382    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5921    4.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.8053    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    1.3811   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -1.9863   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -4.1341   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.4594    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -5.1551    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    4.1090    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761    3.7519   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -2.1275    3.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -4.4484    2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -3.2170   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -2.7426   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659    0.0083   -2.1408 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  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 28  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 46  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 48  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  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 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1

> <INCHI_KEY>
WHPKSASOSKNDPY-PKOBYXMFSA-N

> <FORMULA>
C21H26N3O6P

> <MOLECULAR_WEIGHT>
447.4214

> <EXACT_MASS>
447.155922091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1585036963769575

> <JCHEM_AVERAGE_POLARIZABILITY>
44.021597948401684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-[(2S)-2-[(furan-2-yl)formamido]-4-methylpentanamido]-2-(1H-indol-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.6397288013333329

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.026016036130875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4929239300348436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89835352190524

> <JCHEM_POLAR_SURFACE_AREA>
144.66

> <JCHEM_REFRACTIVITY>
114.37089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-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 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid (DB02046)

Structure for N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid (DB02046)