3D structure for (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol (DB08448)

46937152
  -OEChem-10051721213D

48 52  0     1  0  0  0  0  0999 V2000
   -2.5500    4.9316    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.2975   -0.7909 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0922   -0.7643   -0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.1311   -1.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.8844   -0.5781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.6572    1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.9449    1.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    0.6372    0.8201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.3299   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9902   -1.9226    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    1.0037   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -0.5486   -1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -2.3457   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.2898    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -3.2407    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -4.2374    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.0363    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.6526   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.3055    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.1613   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    2.0771   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    2.6206    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    3.3865   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    3.6574    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7755   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.4075   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    0.5472   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.9690    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2680    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.8790    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -1.6137   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.0498   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.9899   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -3.6460    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -5.0277    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -4.7040   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -1.5336    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.3285   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    0.7539    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    1.9055   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    2.8552    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.1852   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.2795   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    4.9357    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.9029    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -2.3408    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    0.2015    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    1.3331    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 44  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  2  0  0  0  0
  4 25  1  0  0  0  0
  4 27  2  0  0  0  0
  5 27  1  0  0  0  0
  5 29  2  0  0  0  0
  6 28  2  0  0  0  0
  6 29  1  0  0  0  0
  7 28  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 29  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

> <INCHI_KEY>
PCBWLKUEKANDCL-INIZCTEOSA-N

> <FORMULA>
C21H19N7O

> <MOLECULAR_WEIGHT>
385.4219

> <EXACT_MASS>
385.165108265

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005952287966000497

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74646966124125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.327464993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.865532529840856

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.158068189841767

> <JCHEM_PKA_STRONGEST_BASIC>
1.8102801507410684

> <JCHEM_POLAR_SURFACE_AREA>
127.07

> <JCHEM_REFRACTIVITY>
117.42469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol (DB08448)

Structure for (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol (DB08448)