
 CHEMBL411997

137141  0  0  0  0  0  0  0  0999 V2000
    9.8094    0.4183   -4.2182 C   0  0  0  0  0
    9.1835    0.5937   -5.5978 C   0  0  0  0  0
    7.7397    0.9614   -5.2692 C   0  0  0  0  0
    7.4484    0.1444   -4.0954 N   0  0  0  0  0
    8.6759   -0.1441   -3.3606 C   0  0  0  0  0
    6.1423   -0.2282   -3.8310 C   0  0  0  0  0
    5.2608   -0.0285   -4.6755 O   0  0  0  0  0
    5.8046   -1.0125   -2.5388 C   0  0  0  0  0
    6.2169   -2.4883   -2.7292 C   0  0  0  0  0
    5.8875   -3.4038   -1.5998 C   0  0  0  0  0
    4.7906   -4.1953   -1.3320 C   0  0  0  0  0
    4.9540   -4.8819   -0.1549 N   0  0  0  0  0
    6.1098   -4.4822    0.3198 C   0  0  0  0  0
    6.7249   -3.6106   -0.5313 N   0  0  0  0  0
    6.3871   -0.3429   -1.3660 N   0  0  0  0  0
    5.7192   -0.3892   -0.1538 C   0  0  0  0  0
    4.8006   -1.1662    0.0891 O   0  0  0  0  0
    6.3568    0.4485    0.9755 C   0  0  0  0  0
    7.4197   -0.4220    1.6613 C   0  0  0  0  0
    7.5996   -0.0015    3.1184 C   0  0  0  0  0
    9.3321   -0.2154    3.6398 S   0  0  0  0  0
    9.8156    1.6798    4.2709 S   0  0  0  0  0
   10.4742    2.4685    2.7602 C   0  0  0  0  0
   10.6619    3.9686    2.9968 C   0  0  0  0  0
    9.6620    4.9282    2.3209 C   0  0  0  0  0
    8.2776    4.3340    1.9631 C   0  0  0  0  0
    7.4788    3.9259    2.7959 O   0  0  0  0  0
    7.9991    4.3199    0.6065 N   0  0  0  0  0
    6.6391    4.1475    0.0343 C   0  0  0  0  0
    6.1210    2.6834    0.0267 C   0  0  0  0  0
    5.0484    2.3512   -0.4689 O   0  0  0  0  0
    6.9636    1.7174    0.5416 N   0  0  0  0  0
    5.6218    5.1380    0.6579 C   0  0  0  0  0
    4.3704    5.3923   -0.1573 C   0  0  0  0  0
    3.2690    4.5301   -0.0437 C   0  0  0  0  0
    2.1396    4.6968   -0.8438 C   0  0  0  0  0
    2.0805    5.7608   -1.7294 C   0  0  0  0  0
    3.1362    6.6629   -1.8252 C   0  0  0  0  0
    4.2841    6.4741   -1.0453 C   0  0  0  0  0
    0.9577    5.8869   -2.4923 O   0  0  0  0  0
    9.4473    6.0910    3.1889 N   0  0  0  0  0
    9.2608    7.4034    2.8764 C   0  0  0  0  0
    9.1051    8.1955    3.8104 O   0  0  0  0  0
    9.3821    7.8964    1.4201 C   0  0  0  0  0
    8.4333    9.0922    1.2090 C   0  0  0  0  0
    8.5107    9.6900   -0.1989 C   0  0  0  0  0
    7.5057   10.8299   -0.3838 C   0  0  0  0  0
    7.7168   11.4234   -1.7023 N   0  0  0  0  0
    6.9122   12.3341   -2.0983 C   0  0  0  0  0
    5.8456   12.8814   -1.4785 N   0  0  0  0  0
    7.0662   12.8951   -3.3167 N   0  0  0  0  0
   10.7694    8.2948    1.2088 N   0  0  0  0  0
   11.6470    7.5627    0.4428 C   0  0  0  0  0
   11.3185    6.5398   -0.1567 O   0  0  0  0  0
   13.0537    8.1826    0.2922 C   0  0  0  0  0
   13.0036    9.3800   -0.6504 C   0  0  0  0  0
   12.5295    8.9453   -2.0092 C   0  0  0  0  0
   13.2126    8.4140   -2.8639 O   0  0  0  0  0
   11.2180    9.1717   -2.1893 O   0  0  0  0  0
   13.5838    8.5725    1.6227 N   0  0  0  0  0
    7.6096    2.4640   -4.9114 C   0  0  0  0  0
    7.4598    2.8788   -3.7627 O   0  0  0  0  0
    7.7694    3.3093   -5.9834 N   0  0  0  0  0
    7.6694    4.7777   -5.8840 C   0  0  0  0  0
    8.8402    5.3599   -5.0702 C   0  0  0  0  0
    8.8476    6.8641   -4.9404 C   0  0  0  0  0
    7.9092    7.5197   -4.1333 C   0  0  0  0  0
    7.8885    8.9131   -4.0759 C   0  0  0  0  0
    8.8030    9.6587   -4.8184 C   0  0  0  0  0
    9.7476    9.0170   -5.6127 C   0  0  0  0  0
    9.7759    7.6253   -5.6669 C   0  0  0  0  0
    7.6488    5.2633   -7.3379 C   0  0  0  0  0
    7.8127    4.5477   -8.3195 O   0  0  0  0  0
    7.3806    6.5688   -7.4987 O   0  0  0  0  0
   10.6832   -0.2400   -4.2341 H   0  0  0  0  0
   10.1315    1.3903   -3.8265 H   0  0  0  0  0
    9.2103   -0.3642   -6.1327 H   0  0  0  0  0
    9.7129    1.3368   -6.2006 H   0  0  0  0  0
    7.0608    0.7358   -6.0989 H   0  0  0  0  0
    8.6638    0.3412   -2.3822 H   0  0  0  0  0
    8.7879   -1.2201   -3.2292 H   0  0  0  0  0
    4.7130   -0.9577   -2.4282 H   0  0  0  0  0
    7.2891   -2.5750   -2.9237 H   0  0  0  0  0
    5.7308   -2.8728   -3.6365 H   0  0  0  0  0
    3.8901   -4.3064   -1.9219 H   0  0  0  0  0
    6.5471   -4.7821    1.2622 H   0  0  0  0  0
    7.6156   -3.1632   -0.3733 H   0  0  0  0  0
    6.7467    0.5921   -1.5404 H   0  0  0  0  0
    5.5425    0.6989    1.6685 H   0  0  0  0  0
    8.3558   -0.3581    1.0906 H   0  0  0  0  0
    7.1229   -1.4789    1.6477 H   0  0  0  0  0
    7.2868    1.0345    3.2786 H   0  0  0  0  0
    6.9703   -0.6266    3.7614 H   0  0  0  0  0
   11.4529    2.0131    2.5734 H   0  0  0  0  0
    9.8410    2.2596    1.8952 H   0  0  0  0  0
   10.7467    4.1896    4.0700 H   0  0  0  0  0
   11.6521    4.2384    2.6004 H   0  0  0  0  0
   10.1225    5.2743    1.3981 H   0  0  0  0  0
    8.6856    4.7183   -0.0274 H   0  0  0  0  0
    6.7710    4.3990   -1.0265 H   0  0  0  0  0
    7.6488    2.1117    1.1725 H   0  0  0  0  0
    6.1186    6.1059    0.8160 H   0  0  0  0  0
    5.3208    4.8003    1.6575 H   0  0  0  0  0
    3.2947    3.6856    0.6428 H   0  0  0  0  0
    1.3209    3.9854   -0.7818 H   0  0  0  0  0
    3.0852    7.5094   -2.5019 H   0  0  0  0  0
    5.1040    7.1822   -1.1361 H   0  0  0  0  0
    1.0700    6.6443   -3.0873 H   0  0  0  0  0
    9.2604    5.9028    4.1695 H   0  0  0  0  0
    9.1017    7.1000    0.7262 H   0  0  0  0  0
    8.6537    9.8839    1.9367 H   0  0  0  0  0
    7.4049    8.7632    1.4079 H   0  0  0  0  0
    8.3284    8.9096   -0.9471 H   0  0  0  0  0
    9.5194   10.0780   -0.3787 H   0  0  0  0  0
    7.6628   11.5853    0.3950 H   0  0  0  0  0
    6.4873   10.4338   -0.2926 H   0  0  0  0  0
    5.8178   12.7240   -0.4794 H   0  0  0  0  0
    5.7476   13.8679   -1.6917 H   0  0  0  0  0
    7.7870   12.4083   -3.8355 H   0  0  0  0  0
    6.2015   12.9189   -3.8438 H   0  0  0  0  0
   11.1686    8.9522    1.8684 H   0  0  0  0  0
   13.7053    7.3974   -0.1106 H   0  0  0  0  0
   13.9965    9.8323   -0.7714 H   0  0  0  0  0
   12.3453   10.1740   -0.2772 H   0  0  0  0  0
   10.9695    8.8014   -3.0642 H   0  0  0  0  0
   13.2264    9.4866    1.8966 H   0  0  0  0  0
   14.5949    8.7001    1.5425 H   0  0  0  0  0
    7.7714    2.9225   -6.9257 H   0  0  0  0  0
    6.7008    5.0072   -5.4251 H   0  0  0  0  0
    9.7917    5.0275   -5.5055 H   0  0  0  0  0
    8.8353    4.9489   -4.0526 H   0  0  0  0  0
    7.1818    6.9543   -3.5545 H   0  0  0  0  0
    7.1571    9.4205   -3.4508 H   0  0  0  0  0
    8.7842   10.7419   -4.7765 H   0  0  0  0  0
   10.4542    9.6003   -6.1976 H   0  0  0  0  0
   10.5120    7.1380   -6.3025 H   0  0  0  0  0
    7.4228    6.7239   -8.4649 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  2 78  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  3 79  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 80  1  0  0  0
  5 81  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 82  1  0  0  0
  9 10  1  0  0  0
  9 83  1  0  0  0
  9 84  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 85  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 86  1  0  0  0
 14 87  1  0  0  0
 15 16  1  0  0  0
 15 88  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 32  1  0  0  0
 18 19  1  0  0  0
 18 89  1  0  0  0
 19 20  1  0  0  0
 19 90  1  0  0  0
 19 91  1  0  0  0
 20 21  1  0  0  0
 20 92  1  0  0  0
 20 93  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 94  1  0  0  0
 23 95  1  0  0  0
 24 25  1  0  0  0
 24 96  1  0  0  0
 24 97  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 98  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 99  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 29100  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32101  1  0  0  0
 33 34  1  0  0  0
 33102  1  0  0  0
 33103  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35104  1  0  0  0
 36 37  2  0  0  0
 36105  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38106  1  0  0  0
 39107  1  0  0  0
 40108  1  0  0  0
 41 42  1  0  0  0
 41109  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 52  1  0  0  0
 44 45  1  0  0  0
 44110  1  0  0  0
 45 46  1  0  0  0
 45111  1  0  0  0
 45112  1  0  0  0
 46 47  1  0  0  0
 46113  1  0  0  0
 46114  1  0  0  0
 47 48  1  0  0  0
 47115  1  0  0  0
 47116  1  0  0  0
 48 49  2  0  0  0
 49 51  1  0  0  0
 49 50  1  0  0  0
 50117  1  0  0  0
 50118  1  0  0  0
 51119  1  0  0  0
 51120  1  0  0  0
 52 53  1  0  0  0
 52121  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 60  1  0  0  0
 55 56  1  0  0  0
 55122  1  0  0  0
 56 57  1  0  0  0
 56123  1  0  0  0
 56124  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59125  1  0  0  0
 60126  1  0  0  0
 60127  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 64  1  0  0  0
 63128  1  0  0  0
 64 72  1  0  0  0
 64 65  1  0  0  0
 64129  1  0  0  0
 65 66  1  0  0  0
 65130  1  0  0  0
 65131  1  0  0  0
 66 67  2  0  0  0
 66 71  1  0  0  0
 67 68  1  0  0  0
 67132  1  0  0  0
 68 69  2  0  0  0
 68133  1  0  0  0
 69 70  1  0  0  0
 69134  1  0  0  0
 70 71  2  0  0  0
 70135  1  0  0  0
 71136  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74137  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL411997

>  <PubChem CID>
14756123

>  <Formula>
C47H63N13O12S2

>  <Molecular Weight>
1066.220000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(5S,8S,11S)-5-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridec-11-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCSSCCC(C(=O)NC(C(=O)N3)CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N)C(=O)NC(CC5=CC=CC=C5)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCSSCC[C@@H](C(=O)N[C@H](C(=O)N3)CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
FULUKRVDSYUNQA-MDKUUQCZSA-N

