3D structure for (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid (DB07201)

46937059
  -OEChem-10051720583D

36 38  0     1  0  0  0  0  0999 V2000
   -1.5304   -0.7231    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    1.2211   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.1657   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.4771    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.1080   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.2522    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.8046    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0697   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -0.6681    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    2.6096    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    0.0257   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -2.3332   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    1.6647    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.8244    0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6260   -1.6214    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    3.5001    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.2447   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    3.0322    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.4111   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -1.7622    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.0823   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.9877   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.9137   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -3.2296   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    1.3911    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.1812    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -2.2510   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -2.2679    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -1.3332   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    4.5706    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.3834   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    3.7485    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -2.4022   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -2.4060    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495   -1.1944    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.8009   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

> <INCHI_KEY>
ZHFDVDMCVXUGGF-NSHDSACASA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.3059

> <EXACT_MASS>
281.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982632200824542

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33333070081678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(9H-fluoren-9-ylidene)amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4155764127247443

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254552102195385

> <JCHEM_PKA_STRONGEST_BASIC>
3.3923192277098986

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
79.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 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 (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid (DB07201)

Structure for (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid (DB07201)