3D structure for 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole (DB04030)

4470577
  -OEChem-10051720273D

52 56  0     0  0  0  0  0  0999 V2000
    3.7421    2.1592    1.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -4.9544    1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -2.1950   -2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.4620   -0.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.2991    1.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.9966    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    2.2234    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    3.0632    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.3398    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    2.1900    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.4512   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.3312   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.8202   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    3.4993   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    1.2111   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.3741    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.9227   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    3.3909   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    2.2634   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.4398    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.2438   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.6041    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.7964   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -0.7968    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -3.2661    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -3.6265    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.9574    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.0902   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -1.6832   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -1.3301   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    3.8350    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    3.5666    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.4928    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.0200   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.8288    2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    1.5417    2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.0197   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.7558   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    4.3848    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.3544   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    4.1973   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    2.2027   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.7334   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.3937    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.7597   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.0815    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -3.5171   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -4.1681    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.1970   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.6479    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -5.0474    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244   -1.7885   -3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 51  1  0  0  0  0
  3 30  1  0  0  0  0
  3 52  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2

> <INCHI_KEY>
ADXYEWMDAGIULV-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O3

> <MOLECULAR_WEIGHT>
398.4538

> <EXACT_MASS>
398.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.034810179382652955

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18462189067915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.395381521666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.258758034782247

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450197005543394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.189136077475772

> <JCHEM_POLAR_SURFACE_AREA>
65.7

> <JCHEM_REFRACTIVITY>
117.28710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 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 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole (DB04030)

Structure for 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole (DB04030)