3D structure for (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate (DB08418)

9912519
  -OEChem-10051721203D

60 64  0     1  0  0  0  0  0999 V2000
   -7.7889   -0.0822    0.0496 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.3649    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -2.0957    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6650   -0.3172   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8410    1.3364    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5652   -1.0597    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.1182    1.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8098   -1.5600   -1.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2611   -0.4940   -0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.3242    0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3945   -0.5292    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5357    1.0740    1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0734    0.5622   -0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7991    2.1578    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.9527    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.9092   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.3976    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    0.3299   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    1.2605    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    1.2776    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.1087    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.9428   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.1699    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    1.3531   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.1433   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    0.2851    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    1.1396   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -0.1070   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.0173   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    1.0413   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -1.2520   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.7636   -2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -0.5415   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -0.4015   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.4479    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.4896   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.1749   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    3.1548    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    2.0969    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    2.7471   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -2.7198    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.0027   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -2.3715    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.4889    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    0.6244    3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    2.3039    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.1021    2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.2671    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -3.0185   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    2.3372   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -2.1218   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -0.3772    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.3034    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044    1.9536   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    2.0576   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -2.0899    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.5443   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -0.8100   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3913   -1.4845   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779    0.1375   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 31  1  0  0  0  0
  8 33  2  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08418

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1

> <INCHI_KEY>
LSJKARAMQNGZDF-YOEKFXIASA-N

> <FORMULA>
C24H27N3O5S

> <MOLECULAR_WEIGHT>
469.553

> <EXACT_MASS>
469.167141679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006290666331166113

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14594433666466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H,4aH,4bH,5H,6H,10bH,11H,12H,12aH-naphtho[2,1-f]isoquinolin-8-yl sulfamate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.3967880010000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851209658110719

> <JCHEM_PKA_STRONGEST_BASIC>
4.81111457237983

> <JCHEM_POLAR_SURFACE_AREA>
119.66000000000001

> <JCHEM_REFRACTIVITY>
121.19799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-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 (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate (DB08418)

Structure for (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate (DB08418)