
 Bombesin(7-13)

114116  0  0  0  0  0  0  0  0999 V2000
   14.4414   -1.4281    0.8222 C   0  0  0  0  0
   13.4221   -0.4648    1.4283 C   0  0  0  0  0
   12.0191   -0.8359    0.9324 C   0  0  0  0  0
   13.4290   -0.4507    2.9757 C   0  0  0  0  0
   14.6755    0.1185    3.6809 C   0  0  0  0  0
   15.8849   -0.8497    3.6699 C   0  0  0  0  0
   15.7975   -2.0647    3.5358 O   0  0  0  0  0
   17.0938   -0.2910    3.9922 N   0  0  0  0  0
   14.9917    1.4671    3.1985 N   0  0  0  0  0
   15.5681    2.4271    4.0079 C   0  0  0  0  0
   15.9852    2.1499    5.1324 O   0  0  0  0  0
   15.9044    3.7633    3.3140 C   0  0  0  0  0
   17.2783    3.5993    2.6449 C   0  0  0  0  0
   17.7422    4.8149    1.9175 C   0  0  0  0  0
   17.6211    5.1935    0.5976 C   0  0  0  0  0
   18.2529    6.3854    0.3676 N   0  0  0  0  0
   18.7572    6.7385    1.5286 C   0  0  0  0  0
   18.4621    5.8278    2.5048 N   0  0  0  0  0
   14.8534    4.1345    2.3563 N   0  0  0  0  0
   13.9228    5.1107    2.6681 C   0  0  0  0  0
   13.9763    5.7483    3.7159 O   0  0  0  0  0
   12.8538    5.3437    1.5865 C   0  0  0  0  0
   12.7606    6.7394    1.2164 N   0  0  0  0  0
   12.0146    7.6456    1.9414 C   0  0  0  0  0
   11.3206    7.2847    2.8879 O   0  0  0  0  0
   11.9977    9.0991    1.3587 C   0  0  0  0  0
   11.3685   10.1122    2.3613 C   0  0  0  0  0
   11.5683   11.5722    1.9255 C   0  0  0  0  0
    9.8606    9.8918    2.5578 C   0  0  0  0  0
   13.3688    9.5157    0.9898 N   0  0  0  0  0
   14.0119    9.1084   -0.1571 C   0  0  0  0  0
   13.4627    8.3517   -0.9669 O   0  0  0  0  0
   15.4649    9.6049   -0.3679 C   0  0  0  0  0
   16.2981    9.4041    0.8981 C   0  0  0  0  0
   16.0184    8.8555   -1.5040 N   0  0  0  0  0
   17.2667    9.1149   -2.0332 C   0  0  0  0  0
   17.9565   10.0431   -1.6161 O   0  0  0  0  0
   17.7177    8.1483   -3.1620 C   0  0  0  0  0
   17.0961    8.5486   -4.5192 C   0  0  0  0  0
   17.5546    7.7158   -5.6916 C   0  0  0  0  0
   18.6366    8.0054   -6.5036 C   0  0  0  0  0
   18.7850    7.0047   -7.4184 N   0  0  0  0  0
   17.7704    6.0900   -7.2823 C   0  0  0  0  0
   17.5086    4.9315   -8.0228 C   0  0  0  0  0
   16.3610    4.2053   -7.7012 C   0  0  0  0  0
   15.5163    4.6222   -6.6752 C   0  0  0  0  0
   15.8089    5.7701   -5.9251 C   0  0  0  0  0
   16.9621    6.5236   -6.2272 C   0  0  0  0  0
   19.1774    7.9878   -3.1312 N   0  0  0  0  0
   20.0476    8.9238   -3.6463 C   0  0  0  0  0
   19.6965    9.9599   -4.2075 O   0  0  0  0  0
   21.5465    8.5647   -3.4848 C   0  0  0  0  0
   22.1751    8.4405   -4.8883 C   0  0  0  0  0
   23.6104    7.9060   -4.9034 C   0  0  0  0  0
   24.6530    8.9422   -4.5457 C   0  0  0  0  0
   24.4220   10.1344   -4.3860 O   0  0  0  0  0
   25.9176    8.4555   -4.4075 N   0  0  0  0  0
   22.1665    9.5880   -2.6258 N   0  0  0  0  0
   15.4654   -1.0947    1.0109 H   0  0  0  0  0
   14.3231   -1.4875   -0.2655 H   0  0  0  0  0
   14.3210   -2.4398    1.2241 H   0  0  0  0  0
   13.6363    0.5405    1.0483 H   0  0  0  0  0
   11.7078   -1.8143    1.3134 H   0  0  0  0  0
   11.9858   -0.8705   -0.1618 H   0  0  0  0  0
   11.2847   -0.0928    1.2613 H   0  0  0  0  0
   13.2329   -1.4656    3.3455 H   0  0  0  0  0
   12.5749    0.1598    3.3012 H   0  0  0  0  0
   14.4191    0.2142    4.7458 H   0  0  0  0  0
   17.0771    0.5294    4.5955 H   0  0  0  0  0
   17.8349   -0.9574    4.1706 H   0  0  0  0  0
   15.0540    1.5980    2.2009 H   0  0  0  0  0
   15.9603    4.5277    4.0982 H   0  0  0  0  0
   17.2508    2.7614    1.9359 H   0  0  0  0  0
   18.0219    3.3238    3.4042 H   0  0  0  0  0
   17.1211    4.6638   -0.2031 H   0  0  0  0  0
   19.3333    7.6346    1.7244 H   0  0  0  0  0
   18.7437    5.8926    3.4747 H   0  0  0  0  0
   14.7920    3.6569    1.4694 H   0  0  0  0  0
   11.8913    4.9852    1.9642 H   0  0  0  0  0
   13.1015    4.7875    0.6773 H   0  0  0  0  0
   13.0871    7.0299    0.2984 H   0  0  0  0  0
   11.4005    9.0679    0.4384 H   0  0  0  0  0
   11.8584    9.9901    3.3369 H   0  0  0  0  0
   11.1208   11.7558    0.9431 H   0  0  0  0  0
   12.6273   11.8428    1.8785 H   0  0  0  0  0
   11.0989   12.2561    2.6424 H   0  0  0  0  0
    9.3203    9.9843    1.6102 H   0  0  0  0  0
    9.4515   10.6353    3.2520 H   0  0  0  0  0
    9.6298    8.9131    2.9830 H   0  0  0  0  0
   13.9154    9.9346    1.7310 H   0  0  0  0  0
   15.4363   10.6638   -0.6472 H   0  0  0  0  0
   16.2205    8.3720    1.2553 H   0  0  0  0  0
   15.9605   10.0604    1.7064 H   0  0  0  0  0
   17.3568    9.6258    0.7394 H   0  0  0  0  0
   15.4227    8.1455   -1.9168 H   0  0  0  0  0
   17.3397    7.1512   -2.8972 H   0  0  0  0  0
   17.2938    9.6064   -4.7325 H   0  0  0  0  0
   16.0028    8.4780   -4.4432 H   0  0  0  0  0
   19.3261    8.8398   -6.4881 H   0  0  0  0  0
   19.5128    6.9587   -8.1175 H   0  0  0  0  0
   18.1617    4.6144   -8.8295 H   0  0  0  0  0
   16.1204    3.3098   -8.2696 H   0  0  0  0  0
   14.6155    4.0538   -6.4583 H   0  0  0  0  0
   15.1349    6.0867   -5.1360 H   0  0  0  0  0
   19.5343    7.4359   -2.3596 H   0  0  0  0  0
   21.6348    7.5979   -2.9760 H   0  0  0  0  0
   22.1174    9.3993   -5.4194 H   0  0  0  0  0
   21.5617    7.7393   -5.4702 H   0  0  0  0  0
   23.8444    7.5660   -5.9204 H   0  0  0  0  0
   23.7067    7.0444   -4.2338 H   0  0  0  0  0
   26.1262    7.4678   -4.3794 H   0  0  0  0  0
   26.6315    9.1093   -4.1108 H   0  0  0  0  0
   21.6244   10.4529   -2.7500 H   0  0  0  0  0
   23.0793    9.8615   -3.0032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  3 65  1  0  0  0
  4  5  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 68  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 69  1  0  0  0
  8 70  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 72  1  0  0  0
 13 14  1  0  0  0
 13 73  1  0  0  0
 13 74  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 75  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 76  1  0  0  0
 18 77  1  0  0  0
 19 20  1  0  0  0
 19 78  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 79  1  0  0  0
 22 80  1  0  0  0
 23 24  1  0  0  0
 23 81  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 82  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 28 84  1  0  0  0
 28 85  1  0  0  0
 28 86  1  0  0  0
 29 87  1  0  0  0
 29 88  1  0  0  0
 29 89  1  0  0  0
 30 31  1  0  0  0
 30 90  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 91  1  0  0  0
 34 92  1  0  0  0
 34 93  1  0  0  0
 34 94  1  0  0  0
 35 36  1  0  0  0
 35 95  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 49  1  0  0  0
 38 39  1  0  0  0
 38 96  1  0  0  0
 39 40  1  0  0  0
 39 97  1  0  0  0
 39 98  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 99  1  0  0  0
 42 43  1  0  0  0
 42100  1  0  0  0
 43 48  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 45 46  2  0  0  0
 45102  1  0  0  0
 46 47  1  0  0  0
 46103  1  0  0  0
 47 48  2  0  0  0
 47104  1  0  0  0
 49 50  1  0  0  0
 49105  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 58  1  0  0  0
 52 53  1  0  0  0
 52106  1  0  0  0
 53 54  1  0  0  0
 53107  1  0  0  0
 53108  1  0  0  0
 54 55  1  0  0  0
 54109  1  0  0  0
 54110  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57111  1  0  0  0
 57112  1  0  0  0
 58113  1  0  0  0
 58114  1  0  0  0
M  END

>  <Chemical Name>
Bombesin(7-13)

>  <PubChem CID>
10557335

>  <Formula>
C38H56N12O8

>  <Molecular Weight>
808.942000

>  <IUPAC Name>
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C38H56N12O8/c1-19(2)12-27(33(41)53)48-37(57)29(14-23-16-42-18-45-23)47-31(52)17-44-38(58)32(20(3)4)50-34(54)21(5)46-36(56)28(49-35(55)25(39)10-11-30(40)51)13-22-15-43-26-9-7-6-8-24(22)26/h6-9,15-16,18-21,25,27-29,32,43H,10-14,17,39H2,1-5H3,(H2,40,51)(H2,41,53)(H,42,45)(H,44,58)(H,46,56)(H,47,52)(H,48,57)(H,49,55)(H,50,54)/t21-,25-,27-,28-,29-,32-/m0/s1

>  <InChI Key>
WOMKBSQDYHBBCL-KWFCFTPKSA-N

