3D structure for TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL (DB08646)

46937169
  -OEChem-10051721243D

41 43  0     1  0  0  0  0  0999 V2000
   -0.4604    3.1415   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -1.1241   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    2.3924    0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    1.0160   -0.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -2.8459    0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.0652   -1.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.3290    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.2454    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -0.8038    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.5537    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    1.6614    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.5118   -0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0459    1.8501   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -0.8209    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    0.7762   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.5395   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.7175   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.3579   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -1.3087   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    0.1729    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416   -1.7287   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042   -0.2470    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1979    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -1.5303    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.4653    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    2.1567    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.6041   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    3.4017    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -1.8521    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -1.3830   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.9824   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    0.2937   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.4060    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   -3.3222   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.7444   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3386   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -1.7305   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.9148    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -2.4691   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.1660    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -1.5249    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08646

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=CNC2=C1C=CC(NNC1=CC=CC=C1)=C2O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1

> <INCHI_KEY>
PSUOZWHAKZSNOB-LBPRGKRZSA-N

> <FORMULA>
C17H18N4O2

> <MOLECULAR_WEIGHT>
310.3504

> <EXACT_MASS>
310.14297584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8078713906342749

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84534145918029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazin-1-yl)-1H-indol-3-yl]propanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.338891880060986

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.833347640030325

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396331567306657

> <JCHEM_PKA_STRONGEST_BASIC>
7.6352335972695595

> <JCHEM_POLAR_SURFACE_AREA>
103.17000000000002

> <JCHEM_REFRACTIVITY>
92.16150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 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 TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL (DB08646)

Structure for TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL (DB08646)