
 Labradimil

152156  0  0  0  0  0  0  0  0999 V2000
   14.4093   14.3284   -4.9232 C   0  0  0  0  0
   14.0519   14.7557   -3.6144 O   0  0  0  0  0
   13.2852   13.8997   -2.8740 C   0  0  0  0  0
   12.8150   14.4271   -1.6702 C   0  0  0  0  0
   12.0136   13.6620   -0.8192 C   0  0  0  0  0
   11.6811   12.3444   -1.1547 C   0  0  0  0  0
   12.1594   11.8177   -2.3612 C   0  0  0  0  0
   12.9557   12.5894   -3.2155 C   0  0  0  0  0
   10.8373   11.5012   -0.2275 C   0  0  0  0  0
   11.6660   10.6139    0.7356 C   0  0  0  0  0
   12.3858   11.5031    1.7927 C   0  0  0  0  0
   12.9206   10.7401    2.9280 N   0  0  0  0  0
   13.8687   11.5461    3.7505 C   0  0  0  0  0
   13.1297   12.5653    4.6365 C   0  0  0  0  0
   14.0669   13.6716    5.1395 C   0  0  0  0  0
   13.3093   14.7336    5.9357 C   0  0  0  0  0
   14.2341   15.7791    6.3581 N   0  0  0  0  0
   14.4596   16.7917    5.6121 C   0  0  0  0  0
   13.9672   17.1166    4.3972 N   0  0  0  0  0
   15.3360   17.7356    6.0168 N   0  0  0  0  0
   14.7053   10.5667    4.5997 C   0  0  0  0  0
   14.9968   10.6479    5.7806 O   0  0  0  0  0
   15.1731    9.5356    3.8516 O   0  0  0  0  0
   10.7924    9.6285    1.3896 N   0  0  0  0  0
   10.5135    8.3210    1.1628 C   0  0  0  0  0
    9.5867    7.8438    1.8309 O   0  0  0  0  0
   11.2968    7.3883    0.2001 C   0  0  0  0  0
   11.4586    7.9260   -1.2216 C   0  0  0  0  0
   12.9401    7.7708   -1.5525 C   0  0  0  0  0
   13.6441    7.6779   -0.2102 C   0  0  0  0  0
   12.6552    7.0750    0.6636 N   0  0  0  0  0
   13.0911    6.1592    1.6012 C   0  0  0  0  0
   14.2710    6.1788    1.9774 O   0  0  0  0  0
   12.2022    4.9826    2.0649 C   0  0  0  0  0
   10.9302    5.3522    2.8171 C   0  0  0  0  0
   10.6118    4.2878    3.7233 O   0  0  0  0  0
   11.9462    4.1086    0.9097 N   0  0  0  0  0
   12.6495    3.0417    0.4481 C   0  0  0  0  0
   12.4899    2.7447   -0.7409 O   0  0  0  0  0
   13.5788    2.1934    1.3336 C   0  0  0  0  0
   14.8550    2.9148    1.7856 C   0  0  0  0  0
   15.9276    1.9290    2.1736 C   0  0  0  0  0
   16.1804    1.3953    3.4219 C   0  0  0  0  0
   17.2635    0.4708    3.4048 C   0  0  0  0  0
   17.8047    0.3339    2.1464 C   0  0  0  0  0
   17.0120    1.3189    0.9958 S   0  0  0  0  0
   12.8142    1.6030    2.4427 N   0  0  0  0  0
   12.4259    0.2964    2.5869 C   0  0  0  0  0
   11.6797   -0.0035    3.5184 O   0  0  0  0  0
   12.9492   -0.7433    1.5813 C   0  0  0  0  0
   12.4368   -2.1060    1.6903 N   0  0  0  0  0
   11.1970   -2.5779    1.3583 C   0  0  0  0  0
   11.1322   -3.7495    0.9729 O   0  0  0  0  0
    9.9235   -1.7358    1.5979 C   0  0  0  0  0
    9.8102   -0.4973    0.7033 C   0  0  0  0  0
    8.9965   -0.9767   -0.4870 C   0  0  0  0  0
    7.9835   -1.8911    0.1789 C   0  0  0  0  0
    8.6931   -2.5010    1.2933 N   0  0  0  0  0
    8.0254   -3.4555    2.0319 C   0  0  0  0  0
    6.8336   -3.6647    1.7475 O   0  0  0  0  0
    8.7308   -4.3784    3.0897 C   0  0  0  0  0
    9.6000   -3.7209    4.1562 C   0  0  0  0  0
    8.5782   -3.0962    5.0940 C   0  0  0  0  0
    7.4716   -4.1396    5.1312 C   0  0  0  0  0
    7.6587   -4.9507    3.9360 N   0  0  0  0  0
    6.8255   -6.0245    3.7336 C   0  0  0  0  0
    5.8824   -6.2180    4.5205 O   0  0  0  0  0
    7.1193   -7.1472    2.6996 C   0  0  0  0  0
    7.5263   -6.8045    1.2660 C   0  0  0  0  0
    7.2207   -7.9531    0.2907 C   0  0  0  0  0
    7.7667   -7.6713   -1.1071 C   0  0  0  0  0
    7.3952   -8.7670   -1.9999 N   0  0  0  0  0
    6.3266   -8.6871   -2.6944 C   0  0  0  0  0
    5.3906   -7.7148   -2.7528 N   0  0  0  0  0
    5.9962   -9.6926   -3.5335 N   0  0  0  0  0
    8.0780   -8.0954    3.3173 N   0  0  0  0  0
    8.4055    0.1272   -1.1492 O   0  0  0  0  0
   14.9530   15.1465   -5.4054 H   0  0  0  0  0
   13.5204   14.1176   -5.5275 H   0  0  0  0  0
   15.0767   13.4614   -4.8856 H   0  0  0  0  0
   13.0698   15.4486   -1.3974 H   0  0  0  0  0
   11.6547   14.1091    0.1050 H   0  0  0  0  0
   11.9093   10.8028   -2.6593 H   0  0  0  0  0
   13.3018   12.1367   -4.1389 H   0  0  0  0  0
   10.1679   10.8811   -0.8372 H   0  0  0  0  0
   10.1603   12.1490    0.3461 H   0  0  0  0  0
   12.4220   10.0764    0.1691 H   0  0  0  0  0
   11.6691   12.2381    2.1748 H   0  0  0  0  0
   13.1943   12.0486    1.2926 H   0  0  0  0  0
   13.4468    9.9316    2.5769 H   0  0  0  0  0
   14.5839   12.0587    3.0940 H   0  0  0  0  0
   12.6579   12.0620    5.4898 H   0  0  0  0  0
   12.3248   13.0510    4.0741 H   0  0  0  0  0
   14.5633   14.1432    4.2824 H   0  0  0  0  0
   14.8606   13.2490    5.7658 H   0  0  0  0  0
   12.8784   14.2780    6.8349 H   0  0  0  0  0
   12.4616   15.1306    5.3665 H   0  0  0  0  0
   13.1304   16.6144    4.1352 H   0  0  0  0  0
   13.8335   18.1172    4.3000 H   0  0  0  0  0
   15.8152   17.4139    6.8535 H   0  0  0  0  0
   16.0072   17.9703    5.2956 H   0  0  0  0  0
   15.6727    8.9848    4.4908 H   0  0  0  0  0
   10.2138   10.0024    2.1349 H   0  0  0  0  0
   10.7244    6.4584    0.1477 H   0  0  0  0  0
   11.1325    8.9575   -1.3323 H   0  0  0  0  0
   10.8516    7.3469   -1.9276 H   0  0  0  0  0
   13.0853    6.8356   -2.1076 H   0  0  0  0  0
   13.3246    8.5857   -2.1721 H   0  0  0  0  0
   14.5556    7.0753   -0.2822 H   0  0  0  0  0
   13.9171    8.6562    0.1915 H   0  0  0  0  0
   12.8145    4.4154    2.7683 H   0  0  0  0  0
   10.0776    5.4618    2.1437 H   0  0  0  0  0
   11.0677    6.2611    3.4097 H   0  0  0  0  0
    9.7690    4.5289    4.1504 H   0  0  0  0  0
   11.3750    4.4944    0.1694 H   0  0  0  0  0
   13.8929    1.3774    0.6744 H   0  0  0  0  0
   14.6697    3.5530    2.6545 H   0  0  0  0  0
   15.2225    3.5707    0.9864 H   0  0  0  0  0
   15.6108    1.6509    4.3083 H   0  0  0  0  0
   17.6285   -0.0649    4.2727 H   0  0  0  0  0
   18.6322   -0.2946    1.8466 H   0  0  0  0  0
   12.3484    2.2294    3.0951 H   0  0  0  0  0
   14.0321   -0.8170    1.7320 H   0  0  0  0  0
   12.7672   -0.4149    0.5561 H   0  0  0  0  0
   13.1282   -2.8245    1.5073 H   0  0  0  0  0
    9.8824   -1.4348    2.6448 H   0  0  0  0  0
   10.7445   -0.0540    0.3671 H   0  0  0  0  0
    9.2650    0.2962    1.2330 H   0  0  0  0  0
    9.6328   -1.5276   -1.1891 H   0  0  0  0  0
    7.1230   -1.3300    0.5637 H   0  0  0  0  0
    7.6090   -2.6576   -0.5080 H   0  0  0  0  0
    9.2740   -5.1642    2.5662 H   0  0  0  0  0
   10.3454   -3.0113    3.8150 H   0  0  0  0  0
   10.1496   -4.5016    4.7013 H   0  0  0  0  0
    8.9866   -2.8864    6.0866 H   0  0  0  0  0
    8.2026   -2.1561    4.6743 H   0  0  0  0  0
    7.5633   -4.7885    6.0096 H   0  0  0  0  0
    6.4761   -3.6841    5.1300 H   0  0  0  0  0
    6.1582   -7.6782    2.6243 H   0  0  0  0  0
    8.5956   -6.5784    1.2080 H   0  0  0  0  0
    6.9848   -5.9206    0.9220 H   0  0  0  0  0
    6.1349   -8.1040    0.2424 H   0  0  0  0  0
    7.6490   -8.8954    0.6517 H   0  0  0  0  0
    8.8614   -7.6245   -1.0682 H   0  0  0  0  0
    7.4364   -6.6946   -1.4781 H   0  0  0  0  0
    5.4220   -7.0635   -1.9784 H   0  0  0  0  0
    4.4569   -8.0926   -2.8627 H   0  0  0  0  0
    6.7694  -10.3485   -3.5958 H   0  0  0  0  0
    5.7412   -9.3549   -4.4531 H   0  0  0  0  0
    7.7154   -8.3260    4.2460 H   0  0  0  0  0
    8.0548   -8.9705    2.7961 H   0  0  0  0  0
    7.8391   -0.2249   -1.8579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 81  1  0  0  0
  5  6  2  0  0  0
  5 82  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 83  1  0  0  0
  8 84  1  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
  9 86  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 10 87  1  0  0  0
 11 12  1  0  0  0
 11 88  1  0  0  0
 11 89  1  0  0  0
 12 13  1  0  0  0
 12 90  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 91  1  0  0  0
 14 15  1  0  0  0
 14 92  1  0  0  0
 14 93  1  0  0  0
 15 16  1  0  0  0
 15 94  1  0  0  0
 15 95  1  0  0  0
 16 17  1  0  0  0
 16 96  1  0  0  0
 16 97  1  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 98  1  0  0  0
 19 99  1  0  0  0
 20100  1  0  0  0
 20101  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23102  1  0  0  0
 24 25  1  0  0  0
 24103  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27104  1  0  0  0
 28 29  1  0  0  0
 28105  1  0  0  0
 28106  1  0  0  0
 29 30  1  0  0  0
 29107  1  0  0  0
 29108  1  0  0  0
 30 31  1  0  0  0
 30109  1  0  0  0
 30110  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 37  1  0  0  0
 34 35  1  0  0  0
 34111  1  0  0  0
 35 36  1  0  0  0
 35112  1  0  0  0
 35113  1  0  0  0
 36114  1  0  0  0
 37 38  1  0  0  0
 37115  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
 40116  1  0  0  0
 41 42  1  0  0  0
 41117  1  0  0  0
 41118  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43119  1  0  0  0
 44 45  2  0  0  0
 44120  1  0  0  0
 45 46  1  0  0  0
 45121  1  0  0  0
 47 48  1  0  0  0
 47122  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50123  1  0  0  0
 50124  1  0  0  0
 51 52  1  0  0  0
 51125  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 58  1  0  0  0
 54 55  1  0  0  0
 54126  1  0  0  0
 55 56  1  0  0  0
 55127  1  0  0  0
 55128  1  0  0  0
 56 57  1  0  0  0
 56 77  1  0  0  0
 56129  1  0  0  0
 57 58  1  0  0  0
 57130  1  0  0  0
 57131  1  0  0  0
 58 59  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 65  1  0  0  0
 61 62  1  0  0  0
 61132  1  0  0  0
 62 63  1  0  0  0
 62133  1  0  0  0
 62134  1  0  0  0
 63 64  1  0  0  0
 63135  1  0  0  0
 63136  1  0  0  0
 64 65  1  0  0  0
 64137  1  0  0  0
 64138  1  0  0  0
 65 66  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 76  1  0  0  0
 68 69  1  0  0  0
 68139  1  0  0  0
 69 70  1  0  0  0
 69140  1  0  0  0
 69141  1  0  0  0
 70 71  1  0  0  0
 70142  1  0  0  0
 70143  1  0  0  0
 71 72  1  0  0  0
 71144  1  0  0  0
 71145  1  0  0  0
 72 73  2  0  0  0
 73 75  1  0  0  0
 73 74  1  0  0  0
 74146  1  0  0  0
 74147  1  0  0  0
 75148  1  0  0  0
 75149  1  0  0  0
 76150  1  0  0  0
 76151  1  0  0  0
 77152  1  0  0  0
M  END

>  <Chemical Name>
Labradimil

>  <PubChem CID>
6918284

>  <Formula>
C49H75N15O12S

>  <Molecular Weight>
1098.292000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
IDXCXSCCZNCXCL-XMADEQCMSA-N

