
 N-Formyl-Met-Leu-Phe

 61 61  0  0  0  0  0  0  0  0999 V2000
    0.8029    0.0124    0.8472 C   0  0  0  0  0
    2.3110    0.2848    0.8835 C   0  0  0  0  0
    3.0359   -0.9176    1.4868 C   0  0  0  0  0
    2.8014    0.6190   -0.5388 C   0  0  0  0  0
    4.2946    0.9680   -0.6758 C   0  0  0  0  0
    4.6314    1.2066   -2.1788 C   0  0  0  0  0
    3.8244    1.0410   -3.0908 O   0  0  0  0  0
    5.9432    1.5484   -2.4238 N   0  0  0  0  0
    6.4755    1.6881   -3.7827 C   0  0  0  0  0
    7.6481    2.6798   -3.7713 C   0  0  0  0  0
    8.2783    3.0383   -5.0991 C   0  0  0  0  0
    7.5436    3.1198   -6.2894 C   0  0  0  0  0
    8.1685    3.4654   -7.4901 C   0  0  0  0  0
    9.5289    3.7606   -7.5128 C   0  0  0  0  0
   10.2658    3.7167   -6.3329 C   0  0  0  0  0
    9.6442    3.3621   -5.1342 C   0  0  0  0  0
    6.9454    0.3173   -4.2670 C   0  0  0  0  0
    7.5151   -0.5313   -3.6016 O   0  0  0  0  0
    6.6976    0.1010   -5.5764 O   0  0  0  0  0
    4.6449    2.1519    0.1161 N   0  0  0  0  0
    5.9390    2.4755    0.4591 C   0  0  0  0  0
    6.8874    1.7610    0.1350 O   0  0  0  0  0
    6.0956    3.7412    1.3445 C   0  0  0  0  0
    7.5762    4.1450    1.4372 C   0  0  0  0  0
    7.8045    5.3076    2.4026 C   0  0  0  0  0
    9.5769    5.7295    2.4435 S   0  0  0  0  0
    9.5112    7.0898    3.6337 C   0  0  0  0  0
    5.2903    4.8533    0.8271 N   0  0  0  0  0
    3.9672    5.0074    1.1385 C   0  0  0  0  0
    3.3228    4.2194    1.8153 O   0  0  0  0  0
    0.2610    0.8729    0.4404 H   0  0  0  0  0
    0.4158   -0.1795    1.8533 H   0  0  0  0  0
    0.5712   -0.8582    0.2236 H   0  0  0  0  0
    2.4755    1.1498    1.5368 H   0  0  0  0  0
    2.9587   -1.7957    0.8366 H   0  0  0  0  0
    2.6062   -1.1807    2.4597 H   0  0  0  0  0
    4.0963   -0.7024    1.6482 H   0  0  0  0  0
    2.2073    1.4609   -0.9211 H   0  0  0  0  0
    2.5765   -0.2329   -1.1954 H   0  0  0  0  0
    4.9157    0.1282   -0.3436 H   0  0  0  0  0
    6.6056    1.3598   -1.6673 H   0  0  0  0  0
    5.6581    2.0317   -4.4235 H   0  0  0  0  0
    8.4312    2.2769   -3.1123 H   0  0  0  0  0
    7.3156    3.6183   -3.3070 H   0  0  0  0  0
    6.4780    2.9058   -6.3120 H   0  0  0  0  0
    7.5889    3.5033   -8.4090 H   0  0  0  0  0
   10.0123    4.0288   -8.4481 H   0  0  0  0  0
   11.3254    3.9578   -6.3440 H   0  0  0  0  0
   10.2391    3.3378   -4.2228 H   0  0  0  0  0
    7.0699   -0.7876   -5.7485 H   0  0  0  0  0
    3.8952    2.6691    0.5706 H   0  0  0  0  0
    5.7244    3.4735    2.3419 H   0  0  0  0  0
    7.9402    4.4123    0.4354 H   0  0  0  0  0
    8.1652    3.2793    1.7681 H   0  0  0  0  0
    7.4767    5.0350    3.4106 H   0  0  0  0  0
    7.2501    6.1943    2.0798 H   0  0  0  0  0
   10.5187    7.4884    3.7800 H   0  0  0  0  0
    9.1343    6.7356    4.5965 H   0  0  0  0  0
    8.8715    7.8931    3.2592 H   0  0  0  0  0
    5.6707    5.4175    0.0760 H   0  0  0  0  0
    3.5223    5.8966    0.6612 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
N-Formyl-Met-Leu-Phe

>  <PubChem CID>
443295

>  <Formula>
C21H31N3O5S

>  <Molecular Weight>
437.555000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O

>  <InChI Std. ID>
InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

>  <InChI Key>
PRQROPMIIGLWRP-BZSNNMDCSA-N

