3D structure for (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid (DB03244)

49867722
  -OEChem-10051720123D

31 31  0     1  0  0  0  0  0999 V2000
    2.5483    2.5269    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    2.8592   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    0.1932    0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.3108   -1.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.1256   -1.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -0.0085    0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.2314   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.7548   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.6150    0.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1102   -2.4746   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.1318    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    2.1074    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -0.3203    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.5158    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -1.0497    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.1046   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.0313   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -2.1127   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    0.4537    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -1.7399    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.7456    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -3.2203    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.1733   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -2.2487   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -3.5602   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.4929    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -1.7801   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -1.5836    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    3.4862    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    0.4265   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -0.4487    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(N1C=C(CN)N=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
IAMZCZOWEDXWHW-QMMMGPOBSA-N

> <FORMULA>
C9H16N4O2

> <MOLECULAR_WEIGHT>
212.2489

> <EXACT_MASS>
212.127325776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08398450044834209

> <JCHEM_AVERAGE_POLARIZABILITY>
21.961560098894488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.7368327418850482

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492479994941196

> <JCHEM_PKA_STRONGEST_BASIC>
8.034229652145173

> <JCHEM_POLAR_SURFACE_AREA>
94.03

> <JCHEM_REFRACTIVITY>
65.52170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid (DB03244)

Structure for (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid (DB03244)