
 CHEMBL2079602

133136  0  0  0  0  0  0  0  0999 V2000
   14.6003   -1.4512    5.4767 C   0  0  0  0  0
   13.1207   -1.2110    5.4582 C   0  0  0  0  0
   12.3268   -2.1532    5.4628 O   0  0  0  0  0
   12.6210    0.0500    5.4793 N   0  0  0  0  0
   13.2546    1.3757    5.5049 C   0  0  0  0  0
   14.3483    1.5438    6.5750 C   0  0  0  0  0
   14.7128    2.9955    6.8114 C   0  0  0  0  0
   13.8390    3.8482    7.4951 C   0  0  0  0  0
   14.1563    5.1975    7.6677 C   0  0  0  0  0
   15.3649    5.7195    7.1781 C   0  0  0  0  0
   16.2379    4.8600    6.4952 C   0  0  0  0  0
   15.9135    3.5137    6.3116 C   0  0  0  0  0
   15.6980    7.1974    7.3359 C   0  0  0  0  0
   15.6529    7.6141    8.8242 C   0  0  0  0  0
   14.6703    7.9901    9.4497 O   0  0  0  0  0
   16.8355    7.4891    9.4776 O   0  0  0  0  0
   16.9234    7.5057    6.7948 F   0  0  0  0  0
   14.8148    7.9585    6.6079 F   0  0  0  0  0
   13.7764    1.7841    4.1133 C   0  0  0  0  0
   14.8412    1.3459    3.6662 O   0  0  0  0  0
   13.0700    2.6219    3.3006 N   0  0  0  0  0
   11.6755    3.0881    3.3429 C   0  0  0  0  0
   10.6632    1.9417    3.2290 C   0  0  0  0  0
    9.3033    2.4694    2.7627 C   0  0  0  0  0
    8.1565    1.0846    2.4808 S   0  0  0  0  0
    6.7474    2.0328    1.8579 C   0  0  0  0  0
   11.4025    4.0203    4.5461 C   0  0  0  0  0
   10.7535    3.6555    5.5282 O   0  0  0  0  0
   11.9443    5.2719    4.5630 N   0  0  0  0  0
   12.4295    6.0301    3.4191 C   0  0  0  0  0
   11.2370    6.6387    2.6658 C   0  0  0  0  0
   10.1458    6.0613    2.6280 O   0  0  0  0  0
   11.3540    7.7877    1.9476 N   0  0  0  0  0
   12.4710    8.7353    1.7725 C   0  0  0  0  0
   12.9560    9.3633    3.0881 C   0  0  0  0  0
   13.6057   10.7020    2.8969 C   0  0  0  0  0
   14.9462   10.9269    2.6503 C   0  0  0  0  0
   15.1549   12.2781    2.6054 N   0  0  0  0  0
   13.9717   12.9496    2.8048 C   0  0  0  0  0
   13.7143   14.3251    2.8573 C   0  0  0  0  0
   12.3977   14.7304    3.0919 C   0  0  0  0  0
   11.3801   13.7950    3.2634 C   0  0  0  0  0
   11.6555   12.4231    3.2105 C   0  0  0  0  0
   12.9772   11.9870    2.9806 C   0  0  0  0  0
   13.5880    8.0080    1.0046 C   0  0  0  0  0
   14.4082    7.2908    1.5867 O   0  0  0  0  0
   13.6291    7.9894   -0.3590 N   0  0  0  0  0
   12.8470    8.7106   -1.3749 C   0  0  0  0  0
   11.3573    8.3429   -1.3619 C   0  0  0  0  0
   10.6848    8.6903   -2.6923 C   0  0  0  0  0
    8.9467    8.1448   -2.6501 S   0  0  0  0  0
    8.4520    8.6846   -4.3039 C   0  0  0  0  0
   13.1241   10.2164   -1.2349 C   0  0  0  0  0
   12.2414   11.0081   -0.8975 O   0  0  0  0  0
   14.3851   10.7225   -1.3926 N   0  0  0  0  0
   15.3974   10.4022   -2.4207 C   0  0  0  0  0
   15.8506    8.9562   -2.5504 C   0  0  0  0  0
   17.1512    8.9390   -3.3002 C   0  0  0  0  0
   17.2875    9.1368   -4.4955 O   0  0  0  0  0
   18.2092    8.7497   -2.4922 O   0  0  0  0  0
   14.8296   10.9297   -3.7497 C   0  0  0  0  0
   13.8993   10.3400   -4.3094 O   0  0  0  0  0
   15.2393   12.1186   -4.2774 N   0  0  0  0  0
   16.2835   13.0783   -3.8678 C   0  0  0  0  0
   16.0939   13.6667   -2.4610 C   0  0  0  0  0
   16.9327   14.9025   -2.2257 C   0  0  0  0  0
   16.4395   16.1733   -2.5465 C   0  0  0  0  0
   17.2269   17.3077   -2.3378 C   0  0  0  0  0
   18.5113   17.1816   -1.8109 C   0  0  0  0  0
   19.0113   15.9221   -1.4909 C   0  0  0  0  0
   18.2263   14.7879   -1.6959 C   0  0  0  0  0
   17.6650   12.4359   -4.0925 C   0  0  0  0  0
   18.3031   11.8543   -3.2191 O   0  0  0  0  0
   18.1105   12.4450   -5.3844 N   0  0  0  0  0
   15.1192   -0.8184    4.7591 H   0  0  0  0  0
   14.7943   -2.4913    5.1953 H   0  0  0  0  0
   14.9873   -1.2914    6.4858 H   0  0  0  0  0
   11.6073    0.0397    5.4737 H   0  0  0  0  0
   12.4376    2.0374    5.7794 H   0  0  0  0  0
   15.2579    0.9977    6.3038 H   0  0  0  0  0
   14.0120    1.1132    7.5273 H   0  0  0  0  0
   12.8921    3.4738    7.8816 H   0  0  0  0  0
   13.4424    5.8397    8.1834 H   0  0  0  0  0
   17.1741    5.2367    6.0846 H   0  0  0  0  0
   16.6012    2.8747    5.7582 H   0  0  0  0  0
   16.6341    7.7674   10.3964 H   0  0  0  0  0
   13.5457    2.7367    2.4135 H   0  0  0  0  0
   11.5712    3.6919    2.4340 H   0  0  0  0  0
   10.5464    1.4279    4.1880 H   0  0  0  0  0
   11.0393    1.2034    2.5084 H   0  0  0  0  0
    9.4157    3.0199    1.8226 H   0  0  0  0  0
    8.8703    3.1409    3.5104 H   0  0  0  0  0
    5.9261    1.3491    1.6274 H   0  0  0  0  0
    7.0221    2.5654    0.9434 H   0  0  0  0  0
    6.4055    2.7471    2.6113 H   0  0  0  0  0
   11.6523    5.8028    5.3740 H   0  0  0  0  0
   12.9925    5.3859    2.7412 H   0  0  0  0  0
   13.0816    6.7935    3.8311 H   0  0  0  0  0
   10.4732    8.0506    1.5185 H   0  0  0  0  0
   12.0644    9.5342    1.1514 H   0  0  0  0  0
   13.6769    8.7230    3.6056 H   0  0  0  0  0
   12.1070    9.4819    3.7739 H   0  0  0  0  0
   15.7729   10.2374    2.5345 H   0  0  0  0  0
   16.0508   12.7263    2.4725 H   0  0  0  0  0
   14.5059   15.0570    2.7301 H   0  0  0  0  0
   12.1652   15.7915    3.1443 H   0  0  0  0  0
   10.3625   14.1312    3.4452 H   0  0  0  0  0
   10.8523   11.7065    3.3535 H   0  0  0  0  0
   14.3636    7.3795   -0.6955 H   0  0  0  0  0
   13.2430    8.3838   -2.3380 H   0  0  0  0  0
   10.8310    8.8638   -0.5563 H   0  0  0  0  0
   11.2592    7.2657   -1.1723 H   0  0  0  0  0
   11.1906    8.1798   -3.5185 H   0  0  0  0  0
   10.7163    9.7689   -2.8731 H   0  0  0  0  0
    7.4016    8.4282   -4.4664 H   0  0  0  0  0
    9.0539    8.1813   -5.0647 H   0  0  0  0  0
    8.5645    9.7675   -4.4004 H   0  0  0  0  0
   14.3437   11.7100   -1.1624 H   0  0  0  0  0
   16.2677   10.9826   -2.1257 H   0  0  0  0  0
   15.1598    8.3154   -3.1042 H   0  0  0  0  0
   16.0126    8.5054   -1.5667 H   0  0  0  0  0
   18.9921    8.9138   -3.0615 H   0  0  0  0  0
   14.7461   12.3305   -5.1376 H   0  0  0  0  0
   16.1948   13.9005   -4.5917 H   0  0  0  0  0
   16.3364   12.9517   -1.6706 H   0  0  0  0  0
   15.0374   13.9233   -2.3086 H   0  0  0  0  0
   15.4380   16.2932   -2.9538 H   0  0  0  0  0
   16.8370   18.2920   -2.5827 H   0  0  0  0  0
   19.1224   18.0654   -1.6485 H   0  0  0  0  0
   20.0137   15.8212   -1.0813 H   0  0  0  0  0
   18.6367   13.8121   -1.4401 H   0  0  0  0  0
   17.5128   12.6847   -6.1632 H   0  0  0  0  0
   18.9527   11.9211   -5.5879 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  2  0  0  0
  4  5  1  0  0  0
  4 78  1  0  0  0
  5 19  1  0  0  0
  5  6  1  0  0  0
  5 79  1  0  0  0
  6  7  1  0  0  0
  6 80  1  0  0  0
  6 81  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 82  1  0  0  0
  9 10  2  0  0  0
  9 83  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 84  1  0  0  0
 12 85  1  0  0  0
 13 18  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 86  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 87  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 88  1  0  0  0
 23 24  1  0  0  0
 23 89  1  0  0  0
 23 90  1  0  0  0
 24 25  1  0  0  0
 24 91  1  0  0  0
 24 92  1  0  0  0
 25 26  1  0  0  0
 26 93  1  0  0  0
 26 94  1  0  0  0
 26 95  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 96  1  0  0  0
 30 31  1  0  0  0
 30 97  1  0  0  0
 30 98  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 99  1  0  0  0
 34 45  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 35 36  1  0  0  0
 35101  1  0  0  0
 35102  1  0  0  0
 36 44  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37103  1  0  0  0
 38 39  1  0  0  0
 38104  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40105  1  0  0  0
 41 42  2  0  0  0
 41106  1  0  0  0
 42 43  1  0  0  0
 42107  1  0  0  0
 43 44  2  0  0  0
 43108  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47109  1  0  0  0
 48 53  1  0  0  0
 48 49  1  0  0  0
 48110  1  0  0  0
 49 50  1  0  0  0
 49111  1  0  0  0
 49112  1  0  0  0
 50 51  1  0  0  0
 50113  1  0  0  0
 50114  1  0  0  0
 51 52  1  0  0  0
 52115  1  0  0  0
 52116  1  0  0  0
 52117  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55118  1  0  0  0
 56 61  1  0  0  0
 56 57  1  0  0  0
 56119  1  0  0  0
 57 58  1  0  0  0
 57120  1  0  0  0
 57121  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60122  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 64  1  0  0  0
 63123  1  0  0  0
 64 72  1  0  0  0
 64 65  1  0  0  0
 64124  1  0  0  0
 65 66  1  0  0  0
 65125  1  0  0  0
 65126  1  0  0  0
 66 67  2  0  0  0
 66 71  1  0  0  0
 67 68  1  0  0  0
 67127  1  0  0  0
 68 69  2  0  0  0
 68128  1  0  0  0
 69 70  1  0  0  0
 69129  1  0  0  0
 70 71  2  0  0  0
 70130  1  0  0  0
 71131  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74132  1  0  0  0
 74133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2079602

>  <PubChem CID>
14888714

>  <Formula>
C49H59F2N9O12S2

>  <Molecular Weight>
1068.179000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)C(C(=O)O)(F)F)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CC=C(C=C1)C(C(=O)O)(F)F)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H59F2N9O12S2/c1-27(61)55-37(22-29-13-15-31(16-14-29)49(50,51)48(71)72)45(68)57-34(17-19-73-2)43(66)54-26-40(62)56-38(23-30-25-53-33-12-8-7-11-32(30)33)46(69)58-35(18-20-74-3)44(67)60-39(24-41(63)64)47(70)59-36(42(52)65)21-28-9-5-4-6-10-28/h4-16,25,34-39,53H,17-24,26H2,1-3H3,(H2,52,65)(H,54,66)(H,55,61)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,63,64)(H,71,72)/t34-,35-,36-,37+,38-,39-/m0/s1

>  <InChI Key>
NSZLUJBCKBUSHL-WYLITWLFSA-N

