
 CHEMBL427936

162164  0  0  0  0  0  0  0  0999 V2000
   -0.7508    5.7542    2.4191 C   0  0  0  0  0
   -0.0825    4.6461    3.2359 C   0  0  0  0  0
   -0.8053    4.4862    4.5739 C   0  0  0  0  0
   -0.0431    3.3381    2.4124 C   0  0  0  0  0
    0.7046    2.1986    3.1188 C   0  0  0  0  0
   -0.2061    1.2771    3.9559 C   0  0  0  0  0
   -0.0619    1.1924    5.1785 O   0  0  0  0  0
   -1.1806    0.5150    3.3957 N   0  0  0  0  0
   -1.7445    0.5011    2.0525 C   0  0  0  0  0
   -2.2858   -0.8965    1.7770 C   0  0  0  0  0
   -1.5311   -1.8008    1.4105 O   0  0  0  0  0
   -3.5759   -1.2269    2.0624 N   0  0  0  0  0
   -4.7415   -0.4133    2.4408 C   0  0  0  0  0
   -4.5472    0.4223    3.7104 C   0  0  0  0  0
   -5.8755    0.8844    4.3144 C   0  0  0  0  0
   -5.6521    1.7543    5.5507 C   0  0  0  0  0
   -6.9352    2.2656    6.0130 N   0  0  0  0  0
   -7.6238    1.6110    6.8654 C   0  0  0  0  0
   -7.3769    0.4322    7.4767 N   0  0  0  0  0
   -8.8216    2.0902    7.2630 N   0  0  0  0  0
   -5.2021    0.4254    1.2451 C   0  0  0  0  0
   -4.4869    1.0649    0.4893 O   0  0  0  0  0
   -6.5384    0.4078    1.0753 O   0  0  0  0  0
    1.4670    1.3709    2.1775 N   0  0  0  0  0
    2.7809    1.0217    2.2325 C   0  0  0  0  0
    3.1090   -0.0210    1.6557 O   0  0  0  0  0
    3.8553    1.8668    2.9371 C   0  0  0  0  0
    3.9001    3.2890    2.3611 C   0  0  0  0  0
    4.5036    4.1019    3.4927 C   0  0  0  0  0
    3.9068    3.4606    4.7350 C   0  0  0  0  0
    3.7352    2.0515    4.3902 N   0  0  0  0  0
    3.8443    1.1134    5.4008 C   0  0  0  0  0
    3.8521    1.4815    6.5831 O   0  0  0  0  0
    3.8526   -0.4137    5.1246 C   0  0  0  0  0
    2.4378   -0.9668    5.0106 C   0  0  0  0  0
    4.6654   -0.8186    3.9874 N   0  0  0  0  0
    5.9953   -0.9595    3.8074 C   0  0  0  0  0
    6.3453   -1.1083    2.6258 O   0  0  0  0  0
    7.0966   -0.9137    4.9033 C   0  0  0  0  0
    6.7087   -0.9491    6.3694 C   0  0  0  0  0
    7.8945   -0.9156    7.2922 C   0  0  0  0  0
    7.9778   -1.5083    8.3552 O   0  0  0  0  0
    8.8666   -0.0650    6.9140 O   0  0  0  0  0
    7.9425   -2.0810    4.5908 N   0  0  0  0  0
    8.8370   -2.2452    3.5807 C   0  0  0  0  0
    9.0002   -3.4158    3.2076 O   0  0  0  0  0
    9.8362   -1.1661    3.0963 C   0  0  0  0  0
    9.4719    0.3154    3.1289 C   0  0  0  0  0
   10.4345    1.1639    2.2825 C   0  0  0  0  0
    9.9960    2.6309    2.2455 C   0  0  0  0  0
   10.9399    3.4707    1.3843 C   0  0  0  0  0
   10.5025    4.8605    1.3307 N   0  0  0  0  0
   11.0490   -1.4212    3.8818 N   0  0  0  0  0
   11.9595   -2.4217    3.6805 C   0  0  0  0  0
   12.4491   -2.9259    4.6985 O   0  0  0  0  0
   12.6102   -2.6979    2.3039 C   0  0  0  0  0
   11.6870   -2.9064    1.1041 C   0  0  0  0  0
   12.3469   -3.6727   -0.0204 C   0  0  0  0  0
   12.5314   -5.0589    0.0800 C   0  0  0  0  0
   13.1375   -5.7663   -0.9580 C   0  0  0  0  0
   13.5565   -5.0978   -2.1061 C   0  0  0  0  0
   13.3737   -3.7212   -2.2169 C   0  0  0  0  0
   12.7750   -3.0094   -1.1778 C   0  0  0  0  0
   13.5280   -1.5669    2.1102 N   0  0  0  0  0
   14.7807   -1.4432    2.6421 C   0  0  0  0  0
   15.1285   -0.3152    3.0051 O   0  0  0  0  0
   15.7448   -2.6368    2.7562 C   0  0  0  0  0
   15.4619   -3.6133    3.8978 C   0  0  0  0  0
   16.6643   -4.3090    4.2545 O   0  0  0  0  0
   15.8606   -3.3105    1.4586 N   0  0  0  0  0
   16.9058   -3.3182    0.5822 C   0  0  0  0  0
   16.6696   -3.6485   -0.5840 O   0  0  0  0  0
   18.3357   -2.9196    0.9980 C   0  0  0  0  0
   18.4838   -1.3882    1.0591 C   0  0  0  0  0
   19.9180   -0.9295    1.1808 C   0  0  0  0  0
   20.6929   -0.7249    0.0312 C   0  0  0  0  0
   22.0181   -0.3032    0.1414 C   0  0  0  0  0
   22.5725   -0.0926    1.3977 C   0  0  0  0  0
   21.8221   -0.2944    2.5511 C   0  0  0  0  0
   20.4938   -0.7106    2.4413 C   0  0  0  0  0
   23.8710    0.3186    1.4584 O   0  0  0  0  0
   18.7529   -3.6528    2.2201 N   0  0  0  0  0
   -0.2219    5.9139    1.4737 H   0  0  0  0  0
   -0.7413    6.7014    2.9690 H   0  0  0  0  0
   -1.7924    5.5054    2.1898 H   0  0  0  0  0
    0.9484    4.9619    3.4409 H   0  0  0  0  0
   -1.8042    4.0580    4.4392 H   0  0  0  0  0
   -0.9166    5.4538    5.0753 H   0  0  0  0  0
   -0.2419    3.8412    5.2538 H   0  0  0  0  0
    0.4554    3.5580    1.4590 H   0  0  0  0  0
   -1.0686    3.0532    2.1615 H   0  0  0  0  0
    1.4103    2.6332    3.8227 H   0  0  0  0  0
   -1.6540   -0.0524    4.0903 H   0  0  0  0  0
   -0.9967    0.7432    1.2966 H   0  0  0  0  0
   -2.5154    1.2651    1.9901 H   0  0  0  0  0
   -3.7669   -2.1922    1.8143 H   0  0  0  0  0
   -5.5218   -1.1621    2.6310 H   0  0  0  0  0
   -3.9470    1.3131    3.5059 H   0  0  0  0  0
   -4.0057   -0.1691    4.4592 H   0  0  0  0  0
   -6.4869    0.0126    4.5768 H   0  0  0  0  0
   -6.4450    1.4591    3.5746 H   0  0  0  0  0
   -5.0259    2.6146    5.2858 H   0  0  0  0  0
   -5.1012    1.2122    6.3269 H   0  0  0  0  0
   -6.4136    0.1275    7.4425 H   0  0  0  0  0
   -7.7219    0.4203    8.4302 H   0  0  0  0  0
   -9.0786    2.8890    6.6904 H   0  0  0  0  0
   -9.5486    1.3859    7.2375 H   0  0  0  0  0
   -6.7001    0.9704    0.2880 H   0  0  0  0  0
    0.9503    0.6491    1.6878 H   0  0  0  0  0
    4.8315    1.4060    2.7514 H   0  0  0  0  0
    2.9059    3.6752    2.1179 H   0  0  0  0  0
    4.4999    3.3408    1.4466 H   0  0  0  0  0
    5.5935    3.9795    3.4936 H   0  0  0  0  0
    4.2796    5.1696    3.4193 H   0  0  0  0  0
    4.5550    3.5967    5.6063 H   0  0  0  0  0
    2.9202    3.8763    4.9635 H   0  0  0  0  0
    4.2763   -0.8860    6.0100 H   0  0  0  0  0
    1.9313   -0.6360    4.1043 H   0  0  0  0  0
    1.8299   -0.6620    5.8683 H   0  0  0  0  0
    2.4572   -2.0622    4.9831 H   0  0  0  0  0
    4.1768   -0.9056    3.0928 H   0  0  0  0  0
    7.6403    0.0088    4.7210 H   0  0  0  0  0
    6.1454   -1.8623    6.5928 H   0  0  0  0  0
    6.1065   -0.0778    6.6368 H   0  0  0  0  0
    9.5120   -0.1134    7.6543 H   0  0  0  0  0
    7.4763   -2.9742    4.7262 H   0  0  0  0  0
    9.9994   -1.4133    2.0517 H   0  0  0  0  0
    9.5006    0.6970    4.1556 H   0  0  0  0  0
    8.4607    0.4566    2.7347 H   0  0  0  0  0
   10.4704    0.7703    1.2593 H   0  0  0  0  0
   11.4491    1.0962    2.6922 H   0  0  0  0  0
    9.9691    3.0307    3.2670 H   0  0  0  0  0
    8.9757    2.6958    1.8467 H   0  0  0  0  0
   10.9785    3.0724    0.3647 H   0  0  0  0  0
   11.9573    3.4325    1.7882 H   0  0  0  0  0
   10.4671    5.2486    2.2723 H   0  0  0  0  0
    9.5538    4.9120    0.9632 H   0  0  0  0  0
   10.8834   -1.3468    4.8809 H   0  0  0  0  0
   13.1926   -3.6102    2.4419 H   0  0  0  0  0
   11.3569   -1.9437    0.6978 H   0  0  0  0  0
   10.7905   -3.4629    1.3954 H   0  0  0  0  0
   12.1986   -5.5999    0.9636 H   0  0  0  0  0
   13.2831   -6.8400   -0.8735 H   0  0  0  0  0
   14.0326   -5.6479   -2.9134 H   0  0  0  0  0
   13.7062   -3.2015   -3.1117 H   0  0  0  0  0
   12.6448   -1.9349   -1.2836 H   0  0  0  0  0
   13.0719   -0.6612    2.1215 H   0  0  0  0  0
   16.7058   -2.1781    2.9841 H   0  0  0  0  0
   14.7214   -4.3729    3.6377 H   0  0  0  0  0
   15.1208   -3.0835    4.7918 H   0  0  0  0  0
   17.0588   -4.6491    3.4236 H   0  0  0  0  0
   14.9979   -3.5702    0.9904 H   0  0  0  0  0
   18.9801   -3.2990    0.1928 H   0  0  0  0  0
   17.9114   -0.9502    1.8826 H   0  0  0  0  0
   18.0456   -0.9428    0.1554 H   0  0  0  0  0
   20.2678   -0.8848   -0.9574 H   0  0  0  0  0
   22.6147   -0.1372   -0.7510 H   0  0  0  0  0
   22.2473   -0.1306    3.5361 H   0  0  0  0  0
   19.9089   -0.8567    3.3470 H   0  0  0  0  0
   24.1142    0.4346    2.3913 H   0  0  0  0  0
   18.5487   -3.0938    3.0488 H   0  0  0  0  0
   19.7747   -3.7060    2.2069 H   0  0  0  0  0
  1  2  1  0  0  0
  1 83  1  0  0  0
  1 84  1  0  0  0
  1 85  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 86  1  0  0  0
  3 87  1  0  0  0
  3 88  1  0  0  0
  3 89  1  0  0  0
  4  5  1  0  0  0
  4 90  1  0  0  0
  4 91  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  5 92  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 93  1  0  0  0
  9 10  1  0  0  0
  9 94  1  0  0  0
  9 95  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 96  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 97  1  0  0  0
 14 15  1  0  0  0
 14 98  1  0  0  0
 14 99  1  0  0  0
 15 16  1  0  0  0
 15100  1  0  0  0
 15101  1  0  0  0
 16 17  1  0  0  0
 16102  1  0  0  0
 16103  1  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19104  1  0  0  0
 19105  1  0  0  0
 20106  1  0  0  0
 20107  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23108  1  0  0  0
 24 25  1  0  0  0
 24109  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
 27110  1  0  0  0
 28 29  1  0  0  0
 28111  1  0  0  0
 28112  1  0  0  0
 29 30  1  0  0  0
 29113  1  0  0  0
 29114  1  0  0  0
 30 31  1  0  0  0
 30115  1  0  0  0
 30116  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34117  1  0  0  0
 35118  1  0  0  0
 35119  1  0  0  0
 35120  1  0  0  0
 36 37  1  0  0  0
 36121  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 44  1  0  0  0
 39 40  1  0  0  0
 39122  1  0  0  0
 40 41  1  0  0  0
 40123  1  0  0  0
 40124  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43125  1  0  0  0
 44 45  1  0  0  0
 44126  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 53  1  0  0  0
 47 48  1  0  0  0
 47127  1  0  0  0
 48 49  1  0  0  0
 48128  1  0  0  0
 48129  1  0  0  0
 49 50  1  0  0  0
 49130  1  0  0  0
 49131  1  0  0  0
 50 51  1  0  0  0
 50132  1  0  0  0
 50133  1  0  0  0
 51 52  1  0  0  0
 51134  1  0  0  0
 51135  1  0  0  0
 52136  1  0  0  0
 52137  1  0  0  0
 53 54  1  0  0  0
 53138  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 64  1  0  0  0
 56 57  1  0  0  0
 56139  1  0  0  0
 57 58  1  0  0  0
 57140  1  0  0  0
 57141  1  0  0  0
 58 59  2  0  0  0
 58 63  1  0  0  0
 59 60  1  0  0  0
 59142  1  0  0  0
 60 61  2  0  0  0
 60143  1  0  0  0
 61 62  1  0  0  0
 61144  1  0  0  0
 62 63  2  0  0  0
 62145  1  0  0  0
 63146  1  0  0  0
 64 65  1  0  0  0
 64147  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 70  1  0  0  0
 67 68  1  0  0  0
 67148  1  0  0  0
 68 69  1  0  0  0
 68149  1  0  0  0
 68150  1  0  0  0
 69151  1  0  0  0
 70 71  1  0  0  0
 70152  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 82  1  0  0  0
 73 74  1  0  0  0
 73153  1  0  0  0
 74 75  1  0  0  0
 74154  1  0  0  0
 74155  1  0  0  0
 75 76  2  0  0  0
 75 80  1  0  0  0
 76 77  1  0  0  0
 76156  1  0  0  0
 77 78  2  0  0  0
 77157  1  0  0  0
 78 79  1  0  0  0
 78 81  1  0  0  0
 79 80  2  0  0  0
 79158  1  0  0  0
 80159  1  0  0  0
 81160  1  0  0  0
 82161  1  0  0  0
 82162  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL427936

>  <PubChem CID>
10011515

>  <Formula>
C53H80N14O15

>  <Molecular Weight>
1153.306000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.9

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C53H80N14O15/c1-29(2)23-37(45(74)59-27-42(70)61-36(52(81)82)14-9-21-58-53(56)57)65-50(79)41-15-10-22-67(41)51(80)30(3)60-47(76)39(26-43(71)72)64-46(75)35(13-7-8-20-54)62-48(77)38(25-31-11-5-4-6-12-31)63-49(78)40(28-68)66-44(73)34(55)24-32-16-18-33(69)19-17-32/h4-6,11-12,16-19,29-30,34-41,68-69H,7-10,13-15,20-28,54-55H2,1-3H3,(H,59,74)(H,60,76)(H,61,70)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,73)(H,71,72)(H,81,82)(H4,56,57,58)/t30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
ZRTQFGOXENLJNB-SXMXEBDWSA-N

