3D structure for Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester (DB01737)

131624
  -OEChem-10051719413D

54 55  0     1  0  0  0  0  0999 V2000
   -3.8923   -0.1015   -0.5749 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -3.3913    1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -3.0583   -2.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -2.1079    1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.6091    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.8070   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.8422   -0.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -1.4100   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    4.3170   -1.3324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    2.7629   -2.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -2.5397   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3395   -1.9171   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.4954   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -1.2656   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -2.1615   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.6494    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5717   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.2510    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    0.7120    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.8830   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    1.0603    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    2.1273    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.3555    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.7101    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.9952    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.9971    2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.3517    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    2.9962   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.6812    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -3.5282    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -3.5701   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.5332   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.9424   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.0722   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.2359   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -1.5587   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    0.3607   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.0705    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -2.3645   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.2498    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    3.1257    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.4237    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    1.9997   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7103    3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    3.1284    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    2.9806    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    2.0195    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    3.5735    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -4.1366    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -4.0350    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.5466    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    5.0802   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    4.5842   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    3.6649   -3.1711 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  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 28  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 28  2  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

> <INCHI_KEY>
YAEIKQDHLCFGAA-KRWDZBQOSA-N

> <FORMULA>
C20H24N4O5S

> <MOLECULAR_WEIGHT>
432.493

> <EXACT_MASS>
432.146740588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994572995653425

> <JCHEM_AVERAGE_POLARIZABILITY>
44.489605292099135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5372526729659732

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.9083964736807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323462857403014

> <JCHEM_PKA_STRONGEST_BASIC>
11.311980127164041

> <JCHEM_POLAR_SURFACE_AREA>
151.43999999999997

> <JCHEM_REFRACTIVITY>
122.59639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-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 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester (DB01737)

Structure for Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester (DB01737)