3D structure for 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide (DB04278)

5496715
  -OEChem-01122014523D

59 59  0     1  0  0  0  0  0999 V2000
   -2.5658   -4.3790    0.3174 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.3678   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.9282    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.0491   -1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.4695   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.9522    1.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    2.4673   -0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    1.4854   -1.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.4931    0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.2184   -0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.9533    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.7645    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -1.6182   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -3.2193    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.0733   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -3.8742    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.4832    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6115    1.3030   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    1.4271   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    2.7973    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.9642    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    1.8729    0.5415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7967    0.8731   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    2.9090    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -1.2843   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.4154   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -3.0424    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -0.9327    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -1.7494    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.3169    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.0979   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.5916   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -3.7815    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -3.2632    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -3.1074    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -3.5337   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -3.9599   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -4.8925    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    0.9009    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.8152    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    3.2893   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    3.5521    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    3.1563   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    2.6182    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    2.2252   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.7856   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    1.3393    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    3.3236   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.4589   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    2.4346    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    3.6383    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.8734   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -1.6643   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -0.2778    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -3.1767   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -2.0218   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -3.4562    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -2.3030    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -4.7036    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 59  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 19  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])CCCS)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1

> <INCHI_KEY>
YLLNYDDZOMCFDE-SMDDNHRTSA-N

> <FORMULA>
C17H32N6O3S

> <MOLECULAR_WEIGHT>
400.539

> <EXACT_MASS>
400.22565961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991727018046599

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87069367557571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(2R)-2-cyclohexyl-2-[(diaminomethylidene)amino]acetamido]acetamido}-N-(3-sulfanylpropyl)propanamide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.633166585162396

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.544327693383178

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05307769523283

> <JCHEM_PKA_STRONGEST_BASIC>
10.758402055453589

> <JCHEM_POLAR_SURFACE_AREA>
151.7

> <JCHEM_REFRACTIVITY>
105.92159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <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 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide (DB04278)

Structure for 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide (DB04278)