3D structure for (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid (DB06982)

24768548
  -OEChem-10051720543D

57 58  0     1  0  0  0  0  0999 V2000
    5.4567   -1.9232   -1.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.0627    0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    0.2614   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.0007   -1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.3148    1.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -2.0801    0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.9919    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.8346   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9034   -2.1613    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -2.5419    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.4990    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -2.7905    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -3.1015   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.3036   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.1471    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    2.4367    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.7432   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.2692   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1763   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    3.4529    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.0780    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    2.1849   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    3.3049   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -1.0436   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    0.6119   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    2.0406    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.7319   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -2.9362    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -1.8184    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.0663   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -1.2567    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -2.9565    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -1.7497   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -3.4442   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -3.6204    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.9001    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -4.0192   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.2941   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    0.8845    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -3.5006   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -4.0911    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    2.9901    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.3140   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    4.3249    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -1.9935    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    2.0919   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    4.0757   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.8594   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581   -0.0993    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    0.1333   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    1.4652   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    2.9446    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    1.5583    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    2.3384    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    2.7414   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.2044   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.8184   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1

> <INCHI_KEY>
AWVCKFLATUTBCX-INIZCTEOSA-N

> <FORMULA>
C21H30N2O4

> <MOLECULAR_WEIGHT>
374.4739

> <EXACT_MASS>
374.220557458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9942737812323057

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48141422735933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.424122675

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.668319033660314

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760362148784026

> <JCHEM_POLAR_SURFACE_AREA>
91.42

> <JCHEM_REFRACTIVITY>
104.49080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 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 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid (DB06982)

Structure for (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid (DB06982)