3D structure for (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID (DB08401)

16741209
  -OEChem-10051721203D

45 45  0     1  0  0  0  0  0999 V2000
   -2.4545    0.1862   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.1581   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    4.3805   -0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    4.5237    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.1239   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -3.1610   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -3.8835   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.3876   -2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -3.2955    2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    2.4834    0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.8075    0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    2.5489   -0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9379    1.4497    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    3.9136    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.7712   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -2.3289   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.8792   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -2.3280   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.9879    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.6256   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -2.6122   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -3.1388    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    1.2565    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.5456   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.7165    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -1.0857    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.4545    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    2.4536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    1.5197    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.5448    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    2.9646    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -3.3111   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.6100   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.9368   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    1.4847    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.3615    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -3.0931    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    2.1834    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.0405   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    5.2545   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.2107    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.9974   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -0.8742    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -3.3486   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -4.6445    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1

> <INCHI_KEY>
LDNKNKRRFZRLIG-HWQJWEFDSA-N

> <FORMULA>
C16H18N2O9

> <MOLECULAR_WEIGHT>
382.3221

> <EXACT_MASS>
382.101230184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.998978869059185

> <JCHEM_AVERAGE_POLARIZABILITY>
35.552295792121754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.5068831723333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.426759873583499

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8308423737113837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.049425921877862

> <JCHEM_POLAR_SURFACE_AREA>
171.81999999999996

> <JCHEM_REFRACTIVITY>
86.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-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 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID (DB08401)

Structure for (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID (DB08401)