
 H-Aba-Gly-Gly-Phe-Leu-OH

 80 82  0  0  0  0  0  0  0  0999 V2000
    0.8634    7.5877   -0.5524 C   0  0  0  0  0
    0.8740    6.4555    0.4740 C   0  0  0  0  0
   -0.0819    5.3446    0.0253 C   0  0  0  0  0
    2.2850    5.8731    0.7092 C   0  0  0  0  0
    3.3665    6.8646    1.1760 C   0  0  0  0  0
    2.9921    7.5223    2.5140 C   0  0  0  0  0
    2.0599    8.2778    2.7281 O   0  0  0  0  0
    3.8045    7.1571    3.5383 O   0  0  0  0  0
    4.6502    6.1629    1.3507 N   0  0  0  0  0
    5.5099    5.8863    0.3143 C   0  0  0  0  0
    5.2376    6.1411   -0.8584 O   0  0  0  0  0
    6.8048    5.1463    0.7238 C   0  0  0  0  0
    6.4375    3.6945    1.0922 C   0  0  0  0  0
    7.5823    2.8462    1.6014 C   0  0  0  0  0
    7.6476    2.4715    2.9506 C   0  0  0  0  0
    8.6857    1.6578    3.4123 C   0  0  0  0  0
    9.6754    1.2196    2.5348 C   0  0  0  0  0
    9.6247    1.5871    1.1934 C   0  0  0  0  0
    8.5788    2.3852    0.7284 C   0  0  0  0  0
    7.7214    5.1938   -0.4158 N   0  0  0  0  0
    8.9443    5.8328   -0.3716 C   0  0  0  0  0
    9.3664    6.4194    0.6195 O   0  0  0  0  0
    9.7474    5.6574   -1.6670 C   0  0  0  0  0
   10.8100    6.6266   -1.8225 N   0  0  0  0  0
   12.1147    6.2609   -2.0622 C   0  0  0  0  0
   12.4965    5.0957   -2.1330 O   0  0  0  0  0
   13.0650    7.4453   -2.2494 C   0  0  0  0  0
   13.4625    8.0098   -0.9818 N   0  0  0  0  0
   12.6704    8.8975   -0.2900 C   0  0  0  0  0
   11.5396    9.2091   -0.6542 O   0  0  0  0  0
   13.3225    9.4189    1.0044 C   0  0  0  0  0
   13.2692    8.3075    2.0710 C   0  0  0  0  0
   13.8742    8.7006    3.4027 C   0  0  0  0  0
   15.0612    8.0842    3.8385 C   0  0  0  0  0
   15.6106    8.4719    5.0723 C   0  0  0  0  0
   15.0153    9.4468    5.8724 C   0  0  0  0  0
   13.8245   10.0525    5.4251 C   0  0  0  0  0
   13.2643    9.6735    4.2000 C   0  0  0  0  0
   15.6752    9.7258    7.0576 N   0  0  0  0  0
   16.7499    8.9867    7.1559 C   0  0  0  0  0
   17.0322    7.9036    5.8583 S   0  0  0  0  0
   17.5834    9.0476    8.2074 N   0  0  0  0  0
   14.7208    9.8271    0.6971 N   0  0  0  0  0
    1.4519    8.4436   -0.2101 H   0  0  0  0  0
   -0.1583    7.9458   -0.7213 H   0  0  0  0  0
    1.2670    7.2556   -1.5147 H   0  0  0  0  0
    0.4824    6.8452    1.4200 H   0  0  0  0  0
    0.2277    4.9140   -0.9327 H   0  0  0  0  0
   -1.0998    5.7321   -0.0915 H   0  0  0  0  0
   -0.1175    4.5385    0.7658 H   0  0  0  0  0
    2.6230    5.3912   -0.2181 H   0  0  0  0  0
    2.2043    5.0666    1.4513 H   0  0  0  0  0
    3.5307    7.6598    0.4416 H   0  0  0  0  0
    3.4355    7.6491    4.3045 H   0  0  0  0  0
    4.9719    6.0719    2.3112 H   0  0  0  0  0
    7.2494    5.6649    1.5805 H   0  0  0  0  0
    5.9969    3.1866    0.2230 H   0  0  0  0  0
    5.6442    3.7004    1.8510 H   0  0  0  0  0
    6.8859    2.7980    3.6545 H   0  0  0  0  0
    8.7222    1.3640    4.4577 H   0  0  0  0  0
   10.4853    0.5905    2.8949 H   0  0  0  0  0
   10.3970    1.2511    0.5064 H   0  0  0  0  0
    8.5516    2.6415   -0.3276 H   0  0  0  0  0
    7.3061    5.0105   -1.3233 H   0  0  0  0  0
    9.0809    5.7816   -2.5248 H   0  0  0  0  0
   10.1477    4.6376   -1.6798 H   0  0  0  0  0
   10.6434    7.5810   -1.5002 H   0  0  0  0  0
   12.5803    8.2117   -2.8639 H   0  0  0  0  0
   13.9638    7.1010   -2.7700 H   0  0  0  0  0
   14.4307    7.9421   -0.6798 H   0  0  0  0  0
   12.7679   10.3057    1.3318 H   0  0  0  0  0
   13.7691    7.4029    1.6977 H   0  0  0  0  0
   12.2262    8.0072    2.2394 H   0  0  0  0  0
   15.5511    7.3234    3.2368 H   0  0  0  0  0
   13.3485   10.8103    6.0398 H   0  0  0  0  0
   12.3387   10.1480    3.8773 H   0  0  0  0  0
   17.2134    9.5051    9.0329 H   0  0  0  0  0
   18.1700    8.2453    8.3983 H   0  0  0  0  0
   14.6823   10.6307    0.0669 H   0  0  0  0  0
   15.1423   10.1813    1.5585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 16 17  2  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 18 19  2  0  0  0
 18 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 43  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 74  1  0  0  0
 35 36  2  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 77  1  0  0  0
 42 78  1  0  0  0
 43 79  1  0  0  0
 43 80  1  0  0  0
M  END

>  <Chemical Name>
H-Aba-Gly-Gly-Phe-Leu-OH

>  <PubChem CID>
44439882

>  <Formula>
C29H37N7O6S

>  <Molecular Weight>
611.718000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(2-amino-1,3-benzothiazol-6-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC3=C(C=C2)N=C(S3)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC3=C(C=C2)N=C(S3)N)N

>  <InChI Std. ID>
InChI=1S/C29H37N7O6S/c1-16(2)10-22(28(41)42)35-27(40)21(12-17-6-4-3-5-7-17)34-25(38)15-32-24(37)14-33-26(39)19(30)11-18-8-9-20-23(13-18)43-29(31)36-20/h3-9,13,16,19,21-22H,10-12,14-15,30H2,1-2H3,(H2,31,36)(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t19-,21-,22-/m0/s1

>  <InChI Key>
AHRIYJIWFATUOS-BVSLBCMMSA-N

