3D structure for 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID (DB07882)

5288514
  -OEChem-10051721103D

66 69  0     1  0  0  0  0  0999 V2000
    7.8052    0.9325   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -1.9887   -1.0727 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5129   -2.4835   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141    1.1131    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0496    0.4544   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6160    2.0373    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.7083   -0.5291 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.6692   -0.4071    0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -0.9605   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.2708    0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0247    1.5785   -0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0157    0.4954    0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3175   -0.2519   -0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6118   -0.9309    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -1.1325    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    2.0901   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.7472    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.1919   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    1.6787   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    0.8952    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.7907    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -1.3493    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.5475    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -1.7405   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.5078    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -1.8781   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.3701    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.8228    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -0.0194    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.5782   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621    0.4219    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308   -0.1096   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8172    0.9147   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.6121    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -0.4560   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684   -1.5328   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066   -1.3343    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.9156    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -2.1942    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.9591   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    3.1627   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    1.1247    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    2.7635    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.8131    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -0.0400   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.1076   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    2.2465   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.9445   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    0.2302    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688    0.8390    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179    1.9194    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.1916    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.4780    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.4979    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.6001   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.4425    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -2.8131   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    1.2307    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -1.8602   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -1.4882    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -0.8579   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.3546   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3709    0.6847    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9754   -0.9993    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243   -0.3768   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7457    1.1276   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 22  2  0  0  0  0
  4 29  2  0  0  0  0
  5 33  1  0  0  0  0
  5 66  1  0  0  0  0
  6 33  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 54  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB07882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1

> <INCHI_KEY>
VFIZFTGABDUGCF-UPVHCHBVSA-N

> <FORMULA>
C24H33N3O6

> <MOLECULAR_WEIGHT>
459.5353

> <EXACT_MASS>
459.236935803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987097150001352

> <JCHEM_AVERAGE_POLARIZABILITY>
48.557044455822094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.074959227884542

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.984515690308529

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120112618012558

> <JCHEM_PKA_STRONGEST_BASIC>
2.6956306167731383

> <JCHEM_POLAR_SURFACE_AREA>
131.09

> <JCHEM_REFRACTIVITY>
123.51059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-03 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 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID (DB07882)

Structure for 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID (DB07882)