3D structure for Alpha-Amino-2-Indanacetic Acid (DB04061)

12192007
  -OEChem-10051720273D

27 28  0     1  0  0  0  0  0999 V2000
   -3.0481   -1.5797    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -0.4548   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.8695    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    0.3913   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.4699    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -0.9718    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.7352    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -0.6466    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.5729    0.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7990    1.2646    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.5281   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -0.5035   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.3838   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.0027   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.4420   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.7691    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    2.3489   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.7443   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.2968    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.5387    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    2.3350    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -2.6004   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.6188    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    2.0038    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    0.7739   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.6729   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -2.2965    0.4904 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  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C1CC2=CC=CC=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1

> <INCHI_KEY>
GUDHMDVRURNAHL-SNVBAGLBSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.2264

> <EXACT_MASS>
191.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002700809568743079

> <JCHEM_AVERAGE_POLARIZABILITY>
20.517793078925116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-0.770005301135446

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3985710375166156

> <JCHEM_PKA_STRONGEST_BASIC>
9.56331610106402

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
52.8269

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Alpha-Amino-2-Indanacetic Acid (DB04061)

Structure for Alpha-Amino-2-Indanacetic Acid (DB04061)