
 Substance P, C-terminal pentapeptide

100102  0  0  0  0  0  0  0  0999 V2000
   13.8866    6.8597   -5.7938 C   0  0  0  0  0
   12.5968    6.7170   -6.6122 C   0  0  0  0  0
   12.9522    6.7572   -8.1000 C   0  0  0  0  0
   11.8624    5.4184   -6.1973 C   0  0  0  0  0
   10.4082    5.2951   -6.6907 C   0  0  0  0  0
   10.3185    4.7520   -8.1401 C   0  0  0  0  0
   10.1040    5.5385   -9.0716 O   0  0  0  0  0
   10.5501    3.4660   -8.5176 N   0  0  0  0  0
   10.6628    2.1559   -7.8493 C   0  0  0  0  0
   11.6533    2.0699   -6.6895 C   0  0  0  0  0
   11.8456    0.6321   -6.2026 C   0  0  0  0  0
   13.1126    0.6060   -4.8953 S   0  0  0  0  0
   13.0708   -1.1603   -4.5092 C   0  0  0  0  0
    9.2594    1.6474   -7.4839 C   0  0  0  0  0
    8.6431    2.0280   -6.4931 O   0  0  0  0  0
    8.6649    0.8151   -8.3832 N   0  0  0  0  0
    9.5636    4.4762   -5.8110 N   0  0  0  0  0
    8.6519    5.0000   -4.9392 C   0  0  0  0  0
    7.4702    4.6602   -5.0222 O   0  0  0  0  0
    9.1399    5.8496   -3.7733 C   0  0  0  0  0
    8.5671    5.2099   -2.5845 N   0  0  0  0  0
    9.1763    4.5776   -1.5416 C   0  0  0  0  0
    8.5920    3.6351   -1.0021 O   0  0  0  0  0
   10.5609    5.0182   -1.0282 C   0  0  0  0  0
   11.6789    4.4386   -1.9023 C   0  0  0  0  0
   12.9796    4.2753   -1.1515 C   0  0  0  0  0
   13.2125    3.1302   -0.3762 C   0  0  0  0  0
   14.4223    2.9703    0.3011 C   0  0  0  0  0
   15.4067    3.9520    0.2122 C   0  0  0  0  0
   15.1790    5.0989   -0.5454 C   0  0  0  0  0
   13.9695    5.2633   -1.2213 C   0  0  0  0  0
   10.5681    6.4834   -0.9423 N   0  0  0  0  0
    9.8804    7.1898    0.0106 C   0  0  0  0  0
    9.1852    8.1295   -0.3860 O   0  0  0  0  0
    9.9706    6.8469    1.5128 C   0  0  0  0  0
    9.0468    5.6988    1.9408 C   0  0  0  0  0
    8.9114    5.5930    3.4456 C   0  0  0  0  0
    8.0789    6.4718    4.1518 C   0  0  0  0  0
    7.9686    6.3801    5.5405 C   0  0  0  0  0
    8.6846    5.4086    6.2368 C   0  0  0  0  0
    9.5162    4.5305    5.5453 C   0  0  0  0  0
    9.6319    4.6232    4.1571 C   0  0  0  0  0
   11.3828    6.6319    1.8560 N   0  0  0  0  0
   12.3001    7.5741    2.2303 C   0  0  0  0  0
   13.4871    7.3417    1.9817 O   0  0  0  0  0
   11.8913    8.9355    2.8268 C   0  0  0  0  0
   11.4471    9.9448    1.7756 C   0  0  0  0  0
   10.2774   10.7067    2.3964 C   0  0  0  0  0
    9.8940    9.8974    3.6049 C   0  0  0  0  0
    8.9384   10.1004    4.3328 O   0  0  0  0  0
   10.8025    8.8817    3.7632 N   0  0  0  0  0
   13.6660    6.9034   -4.7222 H   0  0  0  0  0
   14.4181    7.7805   -6.0589 H   0  0  0  0  0
   14.5639    6.0166   -5.9690 H   0  0  0  0  0
   11.9616    7.5810   -6.3819 H   0  0  0  0  0
   13.4188    5.8216   -8.4269 H   0  0  0  0  0
   13.6524    7.5719   -8.3171 H   0  0  0  0  0
   12.0680    6.9376   -8.7137 H   0  0  0  0  0
   11.8681    5.3660   -5.1041 H   0  0  0  0  0
   12.4647    4.5743   -6.5392 H   0  0  0  0  0
    9.9496    6.2927   -6.7013 H   0  0  0  0  0
   10.4209    3.4061   -9.5220 H   0  0  0  0  0
   11.0432    1.4945   -8.6398 H   0  0  0  0  0
   11.3213    2.6770   -5.8445 H   0  0  0  0  0
   12.6178    2.4656   -7.0313 H   0  0  0  0  0
   12.1731   -0.0099   -7.0266 H   0  0  0  0  0
   10.9119    0.2339   -5.7941 H   0  0  0  0  0
   13.7803   -1.3695   -3.7043 H   0  0  0  0  0
   13.3566   -1.7467   -5.3863 H   0  0  0  0  0
   12.0717   -1.4549   -4.1779 H   0  0  0  0  0
    9.0403    0.6216   -9.3006 H   0  0  0  0  0
    7.7045    0.5470   -8.1970 H   0  0  0  0  0
    9.0485    3.7523   -6.3144 H   0  0  0  0  0
    8.7190    6.8539   -3.8626 H   0  0  0  0  0
   10.2217    5.8928   -3.7291 H   0  0  0  0  0
    7.6457    4.8093   -2.7624 H   0  0  0  0  0
   10.6583    4.6166   -0.0184 H   0  0  0  0  0
   11.8692    5.0650   -2.7780 H   0  0  0  0  0
   11.3865    3.4560   -2.2963 H   0  0  0  0  0
   12.4597    2.3478   -0.3035 H   0  0  0  0  0
   14.6008    2.0772    0.8944 H   0  0  0  0  0
   16.3510    3.8268    0.7355 H   0  0  0  0  0
   15.9437    5.8689   -0.6063 H   0  0  0  0  0
   13.8117    6.1673   -1.8043 H   0  0  0  0  0
   10.4092    6.9414   -1.8290 H   0  0  0  0  0
    9.6234    7.7514    2.0096 H   0  0  0  0  0
    9.3909    4.7326    1.5635 H   0  0  0  0  0
    8.0472    5.8422    1.5095 H   0  0  0  0  0
    7.5118    7.2408    3.6303 H   0  0  0  0  0
    7.3225    7.0706    6.0776 H   0  0  0  0  0
    8.5927    5.3358    7.3173 H   0  0  0  0  0
   10.0738    3.7710    6.0871 H   0  0  0  0  0
   10.2872    3.9296    3.6351 H   0  0  0  0  0
   11.8450    5.8440    1.4153 H   0  0  0  0  0
   12.7521    9.3224    3.3854 H   0  0  0  0  0
   11.1380    9.4688    0.8412 H   0  0  0  0  0
   12.2617   10.6263    1.5064 H   0  0  0  0  0
   10.5740   11.7111    2.7095 H   0  0  0  0  0
    9.4322   10.7638    1.7040 H   0  0  0  0  0
   10.7343    8.2350    4.5421 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  4  5  1  0  0  0
  4 59  1  0  0  0
  4 60  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 61  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 62  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
 10 11  1  0  0  0
 10 64  1  0  0  0
 10 65  1  0  0  0
 11 12  1  0  0  0
 11 66  1  0  0  0
 11 67  1  0  0  0
 12 13  1  0  0  0
 13 68  1  0  0  0
 13 69  1  0  0  0
 13 70  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 71  1  0  0  0
 16 72  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 76  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 77  1  0  0  0
 25 26  1  0  0  0
 25 78  1  0  0  0
 25 79  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 80  1  0  0  0
 28 29  2  0  0  0
 28 81  1  0  0  0
 29 30  1  0  0  0
 29 82  1  0  0  0
 30 31  2  0  0  0
 30 83  1  0  0  0
 31 84  1  0  0  0
 32 33  1  0  0  0
 32 85  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35 86  1  0  0  0
 36 37  1  0  0  0
 36 87  1  0  0  0
 36 88  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 89  1  0  0  0
 39 40  2  0  0  0
 39 90  1  0  0  0
 40 41  1  0  0  0
 40 91  1  0  0  0
 41 42  2  0  0  0
 41 92  1  0  0  0
 42 93  1  0  0  0
 43 44  1  0  0  0
 43 94  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 51  1  0  0  0
 46 47  1  0  0  0
 46 95  1  0  0  0
 47 48  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 49  1  0  0  0
 48 98  1  0  0  0
 48 99  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51100  1  0  0  0
M  END

>  <Chemical Name>
Substance P, C-terminal pentapeptide

>  <PubChem CID>
188348

>  <Formula>
C36H49N7O7S

>  <Molecular Weight>
723.890000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C36H49N7O7S/c1-22(2)18-27(35(49)41-25(32(37)46)16-17-51-3)40-31(45)21-38-33(47)28(19-23-10-6-4-7-11-23)42-36(50)29(20-24-12-8-5-9-13-24)43-34(48)26-14-15-30(44)39-26/h4-13,22,25-29H,14-21H2,1-3H3,(H2,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,49)(H,42,50)(H,43,48)/t25-,26-,27-,28-,29-/m0/s1

>  <InChI Key>
CTTLAZLIKHEYJW-ZIUUJSQJSA-N

