3D structure for 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID (DB07663)

7013169
  -OEChem-10051721063D

39 41  0     1  0  0  0  0  0999 V2000
   -0.6686    1.6468    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    0.1293   -2.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    3.6718   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    4.0108   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -3.8094   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820   -0.5891    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879   -1.7893    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.0731   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.7280   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3459    1.2073    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.3173    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.1373   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.1032    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.3512   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.1364    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    3.2384   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.0219    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -0.9114   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -0.7620    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.2242   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.2914    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -0.1858    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -2.5316    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.4261   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.5990    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.1064    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    1.5459   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.1510    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    1.9142    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.3978    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -1.2662   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -1.8335   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.2507    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    0.7220   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -3.4379    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.4721   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    4.6493   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -4.5105    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -0.8273    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 38  1  0  0  0  0
  6 26  1  0  0  0  0
  6 39  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CC=C(O)C=C1)(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

> <INCHI_KEY>
QISJEFYTLZTWIQ-CQSZACIVSA-N

> <FORMULA>
C18H13NO7

> <MOLECULAR_WEIGHT>
355.2983

> <EXACT_MASS>
355.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.002704737137724

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31894784932229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9741906086666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.63134335381951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7880261969191396

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958332687439247

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
88.64610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-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 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID (DB07663)

Structure for 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID (DB07663)