3D structure for Methyl N-{[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl}-L-alanyl-L-prolinate (DB01989)

Mrv1909 12041921212D

58 61  0  0  0  0            999 V2000
   -1.5545   -0.0787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    4.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -2.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    3.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    2.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.6162    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0697    3.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7322   -0.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8767    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0178   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5545   -0.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4566    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    5.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -4.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -4.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -5.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 25  2  0  0  0  0
  4 30  1  0  0  0  0
  4 43  1  0  0  0  0
  5 27  2  0  0  0  0
  7 34  1  0  0  0  0
  7 42  1  0  0  0  0
  8 30  2  0  0  0  0
  9 32  2  0  0  0  0
 10 34  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 26 13  1  1  0  0  0
 13 53  1  0  0  0  0
 14 27  1  0  0  0  0
 28 14  1  1  0  0  0
 14 54  1  0  0  0  0
 29 15  1  1  0  0  0
 15 32  1  0  0  0  0
 15 55  1  0  0  0  0
 16 39  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 18 22  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 35  1  0  0  0  0
 33 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 44 47  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB01989

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CCCC[N+]([H])([H])[H])C(=O)N([H])[C@@H](CC1=CC=CC=C1)P(O)(=O)N([H])[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC)C(=O)[C@@H]1CCCN1C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28-,29-,30-,31+/m0/s1

> <INCHI_KEY>
JVJRALIDWYDPLY-HEPRJOMSSA-O

> <FORMULA>
C36H52N6O9P

> <MOLECULAR_WEIGHT>
743.8066

> <EXACT_MASS>
743.353338804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.47858429011984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-[(2S)-6-azaniumyl-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl]({[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino})phosphinic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.09452914415375917

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.287116072383284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0172012720931853

> <JCHEM_PKA_STRONGEST_BASIC>
10.200676068244356

> <JCHEM_POLAR_SURFACE_AREA>
211.32

> <JCHEM_REFRACTIVITY>
203.14329999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2S)-6-ammonio-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl([(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino)phosphinic acid

> <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 Methyl N-{[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl}-L-alanyl-L-prolinate (DB01989)

Structure for Methyl N-{[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl}-L-alanyl-L-prolinate (DB01989)