
 CHEMBL413163

144147  0  0  0  0  0  0  0  0999 V2000
    6.6106    4.1798    3.1236 C   0  0  0  0  0
    5.1851    4.2750    3.6876 C   0  0  0  0  0
    4.9835    5.6572    4.3119 C   0  0  0  0  0
    4.1405    3.8823    2.6013 C   0  0  0  0  0
    4.0749    2.3447    2.4823 C   0  0  0  0  0
    4.6306    1.7989    1.5187 O   0  0  0  0  0
    3.5949    1.4963    3.4247 N   0  0  0  0  0
    2.6393    1.5924    4.5407 C   0  0  0  0  0
    2.9054    2.6268    5.6363 C   0  0  0  0  0
    1.9813    2.4937    6.8310 C   0  0  0  0  0
    1.9977    1.3413    7.6313 C   0  0  0  0  0
    1.1415    1.2280    8.7280 C   0  0  0  0  0
    0.2661    2.2723    9.0344 C   0  0  0  0  0
    0.2452    3.4305    8.2566 C   0  0  0  0  0
    1.0997    3.5364    7.1563 C   0  0  0  0  0
   -0.7794    2.0994   10.4478 S   0  0  0  0  0
   -2.0073    1.4644   10.0319 O   0  0  0  0  0
    0.0165    1.6162   11.5522 O   0  0  0  0  0
   -1.1951    3.6744   10.8649 N   0  0  0  0  0
    1.2280    1.6532    3.9305 C   0  0  0  0  0
    0.6442    2.7069    3.7036 O   0  0  0  0  0
    0.7754    0.4081    3.5347 N   0  0  0  0  0
   -0.5925    0.1733    3.0628 C   0  0  0  0  0
   -0.6111   -0.9611    2.0135 C   0  0  0  0  0
   -0.1447   -0.4462    0.6492 C   0  0  0  0  0
    0.1999   -2.2029    2.4042 C   0  0  0  0  0
   -1.4199   -0.1939    4.3173 C   0  0  0  0  0
   -0.8578   -0.6824    5.3079 O   0  0  0  0  0
   -2.7739   -0.0853    4.3744 N   0  0  0  0  0
   -3.7779    0.5499    3.4925 C   0  0  0  0  0
   -3.5167    2.0489    3.2539 C   0  0  0  0  0
   -4.7242    2.7617    2.7435 C   0  0  0  0  0
   -5.6795    3.5409    3.3577 C   0  0  0  0  0
   -6.6118    3.9747    2.4504 N   0  0  0  0  0
   -6.2351    3.4727    1.2969 C   0  0  0  0  0
   -5.0938    2.7351    1.4197 N   0  0  0  0  0
   -3.9480   -0.2622    2.1843 C   0  0  0  0  0
   -3.6072    0.2165    1.0959 O   0  0  0  0  0
   -4.4032   -1.5665    2.2667 N   0  0  0  0  0
   -4.0956   -2.5240    1.2286 C   0  0  0  0  0
   -3.8010   -3.7899    2.0168 C   0  0  0  0  0
   -4.7036   -3.7086    3.2523 C   0  0  0  0  0
   -5.0603   -2.2366    3.3967 C   0  0  0  0  0
   -6.5412   -1.7919    3.4762 C   0  0  0  0  0
   -6.7853   -0.7577    4.1232 O   0  0  0  0  0
   -7.6192   -2.2571    2.8093 N   0  0  0  0  0
   -8.0889   -3.5120    2.1828 C   0  0  0  0  0
   -7.2835   -4.0575    1.0062 C   0  0  0  0  0
   -7.9546   -5.1847    0.2538 C   0  0  0  0  0
   -8.8047   -4.9148   -0.8258 C   0  0  0  0  0
   -9.4046   -5.9606   -1.5297 C   0  0  0  0  0
   -9.1664   -7.2827   -1.1583 C   0  0  0  0  0
   -8.3275   -7.5623   -0.0820 C   0  0  0  0  0
   -7.7228   -6.5194    0.6209 C   0  0  0  0  0
   -8.3933   -4.5426    3.2724 C   0  0  0  0  0
   -7.6515   -4.8909    4.1775 O   0  0  0  0  0
   -9.6471   -5.0338    3.1964 O   0  0  0  0  0
    2.8403    4.5279    2.7454 N   0  0  0  0  0
    2.3366    5.6448    2.1457 C   0  0  0  0  0
    1.3710    6.1909    2.6915 O   0  0  0  0  0
    2.8729    6.2121    0.8074 C   0  0  0  0  0
    4.2956    6.7783    0.8250 C   0  0  0  0  0
    4.5997    7.5855   -0.4441 C   0  0  0  0  0
    6.0444    8.0815   -0.4673 C   0  0  0  0  0
    6.2835    8.8097   -1.7069 N   0  0  0  0  0
    6.0709   10.0662   -1.7747 C   0  0  0  0  0
    5.6328   10.9354   -0.8384 N   0  0  0  0  0
    6.2682   10.7148   -2.9425 N   0  0  0  0  0
    2.6902    5.1967   -0.2275 N   0  0  0  0  0
    1.5549    4.9708   -0.9632 C   0  0  0  0  0
    1.4521    3.9007   -1.5652 O   0  0  0  0  0
    0.4755    6.0587   -1.0435 C   0  0  0  0  0
    0.9121    7.1287   -1.9565 N   0  0  0  0  0
   -0.0569    8.2126   -1.9909 C   0  0  0  0  0
    6.8163    3.1772    2.7354 H   0  0  0  0  0
    7.3503    4.3876    3.9045 H   0  0  0  0  0
    6.7680    4.8986    2.3130 H   0  0  0  0  0
    5.1436    3.5519    4.5064 H   0  0  0  0  0
    5.0927    6.4538    3.5737 H   0  0  0  0  0
    5.7298    5.8340    5.0948 H   0  0  0  0  0
    4.0002    5.7491    4.7828 H   0  0  0  0  0
    4.5272    4.2009    1.6331 H   0  0  0  0  0
    3.6814    0.5547    3.0558 H   0  0  0  0  0
    2.7304    0.6086    5.0213 H   0  0  0  0  0
    2.8363    3.6457    5.2562 H   0  0  0  0  0
    3.9309    2.5095    6.0081 H   0  0  0  0  0
    2.6765    0.5196    7.4136 H   0  0  0  0  0
    1.1583    0.3260    9.3367 H   0  0  0  0  0
   -0.4269    4.2523    8.4881 H   0  0  0  0  0
    1.0662    4.4418    6.5512 H   0  0  0  0  0
   -0.8294    3.8848   11.7943 H   0  0  0  0  0
   -2.2073    3.7863   10.7884 H   0  0  0  0  0
    1.1514   -0.3740    4.0589 H   0  0  0  0  0
   -0.9742    1.1018    2.6401 H   0  0  0  0  0
   -1.6359   -1.3050    1.8954 H   0  0  0  0  0
    0.8975   -0.1119    0.6805 H   0  0  0  0  0
   -0.7628    0.3951    0.3185 H   0  0  0  0  0
   -0.2249   -1.2328   -0.1091 H   0  0  0  0  0
    1.2754   -1.9985    2.4274 H   0  0  0  0  0
    0.0370   -3.0064    1.6770 H   0  0  0  0  0
   -0.1024   -2.5833    3.3846 H   0  0  0  0  0
   -3.1128   -0.3290    5.2989 H   0  0  0  0  0
   -4.7175    0.4737    4.0460 H   0  0  0  0  0
   -2.6999    2.2096    2.5441 H   0  0  0  0  0
   -3.2039    2.5183    4.1957 H   0  0  0  0  0
   -5.7487    3.8115    4.4037 H   0  0  0  0  0
   -6.7418    3.6050    0.3507 H   0  0  0  0  0
   -4.6193    2.2289    0.6795 H   0  0  0  0  0
   -3.2525   -2.2176    0.6038 H   0  0  0  0  0
   -4.9731   -2.6265    0.5891 H   0  0  0  0  0
   -3.9574   -4.7008    1.4326 H   0  0  0  0  0
   -2.7532   -3.7834    2.3426 H   0  0  0  0  0
   -5.5636   -4.3636    3.1762 H   0  0  0  0  0
   -4.1495   -4.0580    4.1324 H   0  0  0  0  0
   -4.6098   -1.8851    4.3307 H   0  0  0  0  0
   -8.3967   -1.6587    3.0734 H   0  0  0  0  0
   -9.0678   -3.2158    1.7770 H   0  0  0  0  0
   -6.3108   -4.4295    1.3136 H   0  0  0  0  0
   -7.0837   -3.2431    0.2990 H   0  0  0  0  0
   -8.9975   -3.8905   -1.1370 H   0  0  0  0  0
  -10.0554   -5.7444   -2.3733 H   0  0  0  0  0
   -9.6320   -8.0952   -1.7104 H   0  0  0  0  0
   -8.1397   -8.5938    0.2056 H   0  0  0  0  0
   -7.0628   -6.7608    1.4520 H   0  0  0  0  0
   -9.7262   -5.6462    3.9578 H   0  0  0  0  0
    2.2012    4.1958    3.4613 H   0  0  0  0  0
    2.2127    7.0564    0.5809 H   0  0  0  0  0
    5.0459    5.9907    0.9114 H   0  0  0  0  0
    4.4132    7.4349    1.6941 H   0  0  0  0  0
    3.9123    8.4376   -0.5096 H   0  0  0  0  0
    4.4221    6.9699   -1.3346 H   0  0  0  0  0
    6.7258    7.2226   -0.4461 H   0  0  0  0  0
    6.2798    8.6719    0.4245 H   0  0  0  0  0
    5.6937   10.5998    0.1127 H   0  0  0  0  0
    6.0723   11.8443   -0.9298 H   0  0  0  0  0
    6.4385   10.0377   -3.6811 H   0  0  0  0  0
    5.4867   11.3106   -3.1870 H   0  0  0  0  0
    3.2930    4.3818   -0.2209 H   0  0  0  0  0
    0.2522    6.4357   -0.0406 H   0  0  0  0  0
   -0.4386    5.5891   -1.4250 H   0  0  0  0  0
    1.8221    7.4827   -1.6670 H   0  0  0  0  0
   -0.1622    8.6893   -1.0110 H   0  0  0  0  0
   -1.0377    7.8582   -2.3245 H   0  0  0  0  0
    0.2745    8.9760   -2.7019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  1 77  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 78  1  0  0  0
  3 79  1  0  0  0
  3 80  1  0  0  0
  3 81  1  0  0  0
  4 58  1  0  0  0
  4  5  1  0  0  0
  4 82  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 83  1  0  0  0
  8 20  1  0  0  0
  8  9  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 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 87  1  0  0  0
 12 13  2  0  0  0
 12 88  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 89  1  0  0  0
 15 90  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 91  1  0  0  0
 19 92  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 93  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 94  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 95  1  0  0  0
 25 96  1  0  0  0
 25 97  1  0  0  0
 25 98  1  0  0  0
 26 99  1  0  0  0
 26100  1  0  0  0
 26101  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29102  1  0  0  0
 30 37  1  0  0  0
 30 31  1  0  0  0
 30103  1  0  0  0
 31 32  1  0  0  0
 31104  1  0  0  0
 31105  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33106  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35107  1  0  0  0
 36108  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40109  1  0  0  0
 40110  1  0  0  0
 41 42  1  0  0  0
 41111  1  0  0  0
 41112  1  0  0  0
 42 43  1  0  0  0
 42113  1  0  0  0
 42114  1  0  0  0
 43 44  1  0  0  0
 43115  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46116  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47117  1  0  0  0
 48 49  1  0  0  0
 48118  1  0  0  0
 48119  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50120  1  0  0  0
 51 52  2  0  0  0
 51121  1  0  0  0
 52 53  1  0  0  0
 52122  1  0  0  0
 53 54  2  0  0  0
 53123  1  0  0  0
 54124  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57125  1  0  0  0
 58 59  1  0  0  0
 58126  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 69  1  0  0  0
 61 62  1  0  0  0
 61127  1  0  0  0
 62 63  1  0  0  0
 62128  1  0  0  0
 62129  1  0  0  0
 63 64  1  0  0  0
 63130  1  0  0  0
 63131  1  0  0  0
 64 65  1  0  0  0
 64132  1  0  0  0
 64133  1  0  0  0
 65 66  2  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 67134  1  0  0  0
 67135  1  0  0  0
 68136  1  0  0  0
 68137  1  0  0  0
 69 70  1  0  0  0
 69138  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72139  1  0  0  0
 72140  1  0  0  0
 73 74  1  0  0  0
 73141  1  0  0  0
 74142  1  0  0  0
 74143  1  0  0  0
 74144  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413163

>  <PubChem CID>
44338568

>  <Formula>
C48H70N14O11S

>  <Molecular Weight>
1051.235000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-sulfamoylphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)S(=O)(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C48H70N14O11S/c1-27(2)39(60-41(64)33(56-38(63)25-52-5)13-9-19-54-48(49)50)44(67)57-34(21-30-15-17-32(18-16-30)74(51,72)73)42(65)61-40(28(3)4)45(68)58-35(23-31-24-53-26-55-31)46(69)62-20-10-14-37(62)43(66)59-36(47(70)71)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,52H,9-10,13-14,19-23,25H2,1-5H3,(H,53,55)(H,56,63)(H,57,67)(H,58,68)(H,59,66)(H,60,64)(H,61,65)(H,70,71)(H4,49,50,54)(H2,51,72,73)/t33-,34-,35-,36-,37+,39-,40-/m0/s1

>  <InChI Key>
BNNDDDCNBQUMNY-PRAUMHCQSA-N

