3D structure for (2S,3S)-2-azanyl-3-methyl-pentanedioic acid (DB01898)

9898908
  -OEChem-10051719443D

22 21  0     1  0  0  0  0  0999 V2000
    0.5844    2.0506    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    1.0422    0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.0106    0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.4177   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.8613   -1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -1.1978    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8528   -0.2016   -0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1243   -0.5671    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -1.8501    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.9880    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.0043   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -2.0077   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1789   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.3197    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    0.2274    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -2.3738    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1115    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -2.5909    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.2247   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.6613   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    2.8112    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.4049   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1

> <INCHI_KEY>
FHJNAFIJPFGZRI-UCORVYFPSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017371760453326

> <JCHEM_AVERAGE_POLARIZABILITY>
14.927919762338753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.880448095742066

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3890485165679225

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.017464887591329

> <JCHEM_PKA_STRONGEST_BASIC>
9.600715234643976

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
35.7593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 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 (2S,3S)-2-azanyl-3-methyl-pentanedioic acid (DB01898)

Structure for (2S,3S)-2-azanyl-3-methyl-pentanedioic acid (DB01898)