3D structure for N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE (DB08018)

24798097
  -OEChem-10051721133D

54 56  0     1  0  0  0  0  0999 V2000
    8.4546    1.9324    1.2739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -3.3841    0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.5515   -0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.7606   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.0537   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009    2.1798    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.4705    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -2.7083    0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9413   -2.1111    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -3.7898   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.7324   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.8753    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.6464   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -1.7463   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.7103   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    2.9729   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086    2.0030    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -0.8897   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    3.1306    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    4.1525    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -0.1836   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.2076   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.9203    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    1.8618   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244   -0.2661    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.1249    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.7822    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -3.0161    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -1.4983    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -2.3157    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.7759    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -3.8554   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.2854   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -0.6290   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -4.0921    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -3.4690   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.8755    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -2.4366    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.7450   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.1938   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.5650   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.1385    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -1.8676   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.3238   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    4.1090    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    4.6162   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    4.9004    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    3.8625    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.9432    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    1.3519    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    1.7928   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -2.0044    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    2.9462   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.8530    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 35  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@@]1([H])NCCNCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1

> <INCHI_KEY>
JDRSQGJWTVRNGM-QFBILLFUSA-N

> <FORMULA>
C20H28ClN5

> <MOLECULAR_WEIGHT>
373.923

> <EXACT_MASS>
373.203323628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.977520564430441

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48898429916362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(3S,4S)-4-[(2-{[(4-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.3479270546666675

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.177868292440923

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
108.71299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-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 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE (DB08018)

Structure for N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE (DB08018)