3D structure for N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid (DB04238)

446604
  -OEChem-10051720313D

64 67  0     1  0  0  0  0  0999 V2000
    0.2531   -2.3223    1.5865 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.5712    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.1837   -2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    2.2299   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.0801    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.8160    0.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -0.2898    0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.7240    1.9949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    3.0125    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    2.0587    2.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.2045   -1.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0795   -0.6401   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.6632    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -0.9937   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.5990   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.0968    1.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8874   -0.2821    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.6344   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.5799    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    2.1023    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.0907    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    2.0781    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    2.6104   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.8789   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.1195    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    2.5618    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -1.6925   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    3.0944   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -1.7220   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    3.0700   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.9367    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.4783   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    2.5365    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -1.5356   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.2949   -3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -1.3234   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.2318   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.5794   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.1529   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.2523    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   -1.1479    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -1.7014   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -0.0938   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -2.5575   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -1.8063   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -0.1914    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.1708    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.7884    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.4619    2.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.1203   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.6768    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    2.6367   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.8501   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.2756    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    3.4895   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    3.4575   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -1.9606    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -1.4512   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299   -1.5536   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -1.1293   -4.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -1.1802   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    2.9873    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    3.3934   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    2.1262    2.8200 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 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 49  1  0  0  0  0
  9 33  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 33  2  0  0  0  0
 10 64  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 31  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 33  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  2  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 35  1  0  0  0  0
 32 58  1  0  0  0  0
 34 36  1  0  0  0  0
 34 59  1  0  0  0  0
 35 36  2  0  0  0  0
 35 60  1  0  0  0  0
 36 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC(=CC=C1)C(N)=N)(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)N1CCCC[C@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1

> <INCHI_KEY>
GNANSBQAIRJZPA-XZOQPEGZSA-N

> <FORMULA>
C26H28N4O5S

> <MOLECULAR_WEIGHT>
508.589

> <EXACT_MASS>
508.178040716

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008046426915058562

> <JCHEM_AVERAGE_POLARIZABILITY>
51.779049441837586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.9513560667654272

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.019778784261502

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.006874759009492

> <JCHEM_PKA_STRONGEST_BASIC>
11.471686005901283

> <JCHEM_POLAR_SURFACE_AREA>
153.65

> <JCHEM_REFRACTIVITY>
146.02030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-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-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid (DB04238)

Structure for N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid (DB04238)