
 Ac-WKY-NH2

 75 77  0  0  0  0  0  0  0  0999 V2000
    1.1968    2.7325   -3.1558 C   0  0  0  0  0
    2.3308    2.5137   -2.1904 C   0  0  0  0  0
    3.3348    1.8732   -2.4925 O   0  0  0  0  0
    2.1083    3.0438   -0.9416 N   0  0  0  0  0
    3.0583    2.8987    0.1636 C   0  0  0  0  0
    3.4240    1.4358    0.4853 C   0  0  0  0  0
    2.2512    0.5612    0.8199 C   0  0  0  0  0
    1.4971    0.6059    1.9776 C   0  0  0  0  0
    0.5676   -0.3989    1.9248 N   0  0  0  0  0
    0.6968   -1.1071    0.7539 C   0  0  0  0  0
   -0.0143   -2.2216    0.2916 C   0  0  0  0  0
    0.3367   -2.7438   -0.9566 C   0  0  0  0  0
    1.3555   -2.1699   -1.7115 C   0  0  0  0  0
    2.0612   -1.0615   -1.2297 C   0  0  0  0  0
    1.7325   -0.5168    0.0293 C   0  0  0  0  0
    4.3213    3.7716   -0.0783 C   0  0  0  0  0
    4.4530    4.5191   -1.0451 O   0  0  0  0  0
    5.2814    3.7029    0.9102 N   0  0  0  0  0
    6.5804    4.3769    0.8082 C   0  0  0  0  0
    6.7480    5.4363    1.9054 C   0  0  0  0  0
    5.7510    6.5935    1.7994 C   0  0  0  0  0
    6.0491    7.7261    2.7915 C   0  0  0  0  0
    5.9501    7.2935    4.2553 C   0  0  0  0  0
    6.1872    8.4294    5.1384 N   0  0  0  0  0
    7.6877    3.3004    0.9290 C   0  0  0  0  0
    8.6799    3.4387    1.6383 O   0  0  0  0  0
    7.4941    2.1919    0.1292 N   0  0  0  0  0
    8.4695    1.0889    0.0791 C   0  0  0  0  0
    7.7496   -0.2366    0.3808 C   0  0  0  0  0
    8.6077   -1.4807    0.3686 C   0  0  0  0  0
    9.8160   -1.5490    1.0784 C   0  0  0  0  0
   10.5954   -2.7091    1.0489 C   0  0  0  0  0
   10.1578   -3.8111    0.3235 C   0  0  0  0  0
    8.9516   -3.7747   -0.3622 C   0  0  0  0  0
    8.1767   -2.6140   -0.3382 C   0  0  0  0  0
   10.8915   -4.9586    0.2608 O   0  0  0  0  0
    9.1813    1.0557   -1.2862 C   0  0  0  0  0
   10.3817    0.8205   -1.4147 O   0  0  0  0  0
    8.3941    1.1653   -2.3981 N   0  0  0  0  0
    0.5380    1.8599   -3.1345 H   0  0  0  0  0
    1.5980    2.8652   -4.1640 H   0  0  0  0  0
    0.6185    3.6244   -2.8981 H   0  0  0  0  0
    1.3482    3.7001   -0.8259 H   0  0  0  0  0
    2.5502    3.3398    1.0316 H   0  0  0  0  0
    4.0961    1.4006    1.3517 H   0  0  0  0  0
    4.0058    0.9925   -0.3301 H   0  0  0  0  0
    1.5510    1.2524    2.8431 H   0  0  0  0  0
   -0.1073   -0.6101    2.6467 H   0  0  0  0  0
   -0.8068   -2.6740    0.8784 H   0  0  0  0  0
   -0.1931   -3.6118   -1.3424 H   0  0  0  0  0
    1.6120   -2.5868   -2.6824 H   0  0  0  0  0
    2.8570   -0.6281   -1.8293 H   0  0  0  0  0
    5.1207    3.1550    1.7454 H   0  0  0  0  0
    6.6904    4.8417   -0.1784 H   0  0  0  0  0
    7.7657    5.8446    1.8585 H   0  0  0  0  0
    6.6481    4.9515    2.8841 H   0  0  0  0  0
    4.7299    6.2290    1.9612 H   0  0  0  0  0
    5.7849    7.0083    0.7845 H   0  0  0  0  0
    5.3390    8.5418    2.6043 H   0  0  0  0  0
    7.0501    8.1285    2.5893 H   0  0  0  0  0
    6.6878    6.5180    4.4828 H   0  0  0  0  0
    4.9560    6.8821    4.4596 H   0  0  0  0  0
    7.1151    8.8134    4.9591 H   0  0  0  0  0
    6.1995    8.1081    6.1059 H   0  0  0  0  0
    6.7542    2.2366   -0.5614 H   0  0  0  0  0
    9.2436    1.2761    0.8313 H   0  0  0  0  0
    6.9218   -0.3601   -0.3308 H   0  0  0  0  0
    7.2782   -0.1714    1.3713 H   0  0  0  0  0
   10.1743   -0.6979    1.6534 H   0  0  0  0  0
   11.5346   -2.7294    1.5925 H   0  0  0  0  0
    8.6175   -4.6445   -0.9200 H   0  0  0  0  0
    7.2356   -2.6033   -0.8833 H   0  0  0  0  0
   11.7375   -4.8042    0.7119 H   0  0  0  0  0
    7.3900    1.2577   -2.3854 H   0  0  0  0  0
    8.8548    1.0662   -3.2943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 37  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 29 68  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
M  END

>  <Chemical Name>
Ac-WKY-NH2

>  <PubChem CID>
11006017

>  <Formula>
C28H36N6O5

>  <Molecular Weight>
536.633000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C28H36N6O5/c1-17(35)32-25(15-19-16-31-22-7-3-2-6-21(19)22)28(39)33-23(8-4-5-13-29)27(38)34-24(26(30)37)14-18-9-11-20(36)12-10-18/h2-3,6-7,9-12,16,23-25,31,36H,4-5,8,13-15,29H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t23-,24-,25-/m0/s1

>  <InChI Key>
NIAKXWGYSYBRJH-SDHOMARFSA-N

