3D structure for (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE (DB06880)

11840904
  -OEChem-10051720523D

44 45  0     1  0  0  0  0  0999 V2000
    0.3789    2.0788    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.4972   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.9056   -2.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    2.0649    1.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.5767   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.3528   -0.9479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3332    1.1968    0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5577    0.0113    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -0.1488   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.0759    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.1669    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.7131   -1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4790    0.2956   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -0.4781   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.0590   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.4386    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.9138   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -2.8938    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -4.0870    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.6495   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7241   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.1513   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.9922    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.6331    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.3500   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.1778   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -0.8188   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -0.9382    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.8215    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -1.0697    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.6950    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.8671   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.4125    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -1.3960   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.1566   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    2.0872    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.4984    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.7421   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.4321   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    1.4461    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    2.9007    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -4.9955    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -4.1184    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -4.0990    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1

> <INCHI_KEY>
RIKCMKYTGBHVSX-IHRRRGAJSA-N

> <FORMULA>
C15H25N3O

> <MOLECULAR_WEIGHT>
263.3785

> <EXACT_MASS>
263.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9557235030260331

> <JCHEM_AVERAGE_POLARIZABILITY>
30.578600006393916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1674657889999989

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.256474075333399

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
76.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-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 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE (DB06880)

Structure for (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE (DB06880)