3D structure for N-acetyl-L-arginine (DB01985)

67427
  -OEChem-12041900313D

31 30  0     1  0  0  0  0  0999 V2000
    2.2632    1.8136    1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.9810   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.9266   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4475    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -0.0693    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.3335    1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.5665   -1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.2709   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.5464   -0.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6641    0.2575    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.0643   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.9096    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.6043    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -2.4560    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -0.3110    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    1.0315   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6966   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5402   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    1.2302    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.4858    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.0465   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.6928   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.2987    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -3.4269    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.9586    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -2.6174    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    2.6950    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.1627    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -0.5203    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.7434   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -0.5895   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

> <INCHI_KEY>
SNEIUMQYRCDYCH-LURJTMIESA-N

> <FORMULA>
C8H16N4O3

> <MOLECULAR_WEIGHT>
216.2376

> <EXACT_MASS>
216.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02879612671238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.3150696510947952

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.72937667333455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.592000929329457

> <JCHEM_PKA_STRONGEST_BASIC>
12.244879969454542

> <JCHEM_POLAR_SURFACE_AREA>
128.3

> <JCHEM_REFRACTIVITY>
63.3669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-[(diaminomethylidene)amino]pentanamido]-4-{[(1S)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic 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 N-acetyl-L-arginine (DB01985)

Structure for N-acetyl-L-arginine (DB01985)