3D structure for (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid (DB07189)

25049750
  -OEChem-10051720583D

59 64  0     1  0  0  0  0  0999 V2000
    7.1370   -1.3219   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    2.5964   -1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    3.6923   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.9837    0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -1.6262    0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.6720   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.4912   -0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1550    1.5236   -1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4807    1.4589   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    0.6108    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -0.9030   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -0.7970    1.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3812    2.7085   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.8460    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.4049    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.3333    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.4511   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.3795    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.9386    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5180   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -0.6088   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.8297   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.5707   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -1.8152   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.4850   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -3.0415   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    1.6652    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -3.0283   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -4.2402   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -4.2332   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    2.4532    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    2.0180   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    3.5936    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025    3.1586   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    3.9462    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.2120   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.0686   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    2.1715    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.7956    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4004    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -1.1792    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -2.6361    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    3.4034   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.0388   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.6807    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.0975   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.7601    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.5319   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.0978   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.5260   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -3.0916   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283   -3.0496   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -5.1749   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -5.1639   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    2.1932    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513    1.4186   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871    4.2063    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    3.4339   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    4.8342    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

> <INCHI_KEY>
BFZXMIUWGSTUAL-ZSOKXDGFSA-N

> <FORMULA>
C29H24N2O4

> <MOLECULAR_WEIGHT>
464.5119

> <EXACT_MASS>
464.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989455078142276

> <JCHEM_AVERAGE_POLARIZABILITY>
50.576007393977626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.301587281312241

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.62417712638727

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088758120153866

> <JCHEM_PKA_STRONGEST_BASIC>
3.456970599968494

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
129.8152

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-04 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 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid (DB07189)

Structure for (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid (DB07189)