
 d[Arg4]AVP

144147  0  0  0  0  0  0  0  0999 V2000
    8.5955   -2.5245   -5.2270 C   0  0  0  0  0
    7.0919   -2.4738   -5.4968 C   0  0  0  0  0
    6.4872   -3.4952   -4.5315 C   0  0  0  0  0
    7.3796   -3.3880   -3.3673 N   0  0  0  0  0
    8.7263   -3.0154   -3.7880 C   0  0  0  0  0
    6.8870   -3.2997   -2.0782 C   0  0  0  0  0
    5.7036   -3.0314   -1.8605 O   0  0  0  0  0
    7.8588   -3.4346   -0.8875 C   0  0  0  0  0
    8.3897   -2.0448   -0.4892 C   0  0  0  0  0
    7.5379   -1.4277    1.0148 S   0  0  0  0  0
    8.5699    0.2977    1.4494 S   0  0  0  0  0
   10.0301   -0.3537    2.3231 C   0  0  0  0  0
   10.8680    0.7917    2.8792 C   0  0  0  0  0
   12.2386    0.2491    3.2033 C   0  0  0  0  0
   12.4840   -0.3475    4.2448 O   0  0  0  0  0
   13.1466    0.3889    2.1790 N   0  0  0  0  0
   14.4431   -0.2940    2.2067 C   0  0  0  0  0
   14.8587   -0.5826    0.7460 C   0  0  0  0  0
   16.0056   -0.5256    0.3165 O   0  0  0  0  0
   13.8143   -1.1033   -0.0140 N   0  0  0  0  0
   14.1385   -2.1750   -0.9619 C   0  0  0  0  0
   13.9319   -3.4560   -0.1300 C   0  0  0  0  0
   13.1496   -3.4788    0.8253 O   0  0  0  0  0
   14.6134   -4.5766   -0.5344 N   0  0  0  0  0
   14.3937   -5.8612    0.1358 C   0  0  0  0  0
   13.1084   -6.4622   -0.4769 C   0  0  0  0  0
   13.1055   -7.2790   -1.3955 O   0  0  0  0  0
   11.9504   -5.8944    0.0104 N   0  0  0  0  0
   10.6643   -6.0519   -0.6616 C   0  0  0  0  0
    9.7971   -4.8464   -0.2436 C   0  0  0  0  0
    9.9165   -4.2962    0.8487 O   0  0  0  0  0
    8.8972   -4.4268   -1.1956 N   0  0  0  0  0
    9.9897   -7.3686   -0.2897 C   0  0  0  0  0
    8.9779   -7.7552   -1.3407 C   0  0  0  0  0
    8.4294   -6.9525   -2.0888 O   0  0  0  0  0
    8.6506   -9.0771   -1.3657 N   0  0  0  0  0
   15.6145   -6.7641   -0.0469 C   0  0  0  0  0
   15.5346   -8.0096    0.8380 C   0  0  0  0  0
   16.7876   -8.8700    0.7007 C   0  0  0  0  0
   16.6726  -10.0367    1.5689 N   0  0  0  0  0
   16.1731  -11.1200    1.1131 C   0  0  0  0  0
   16.0979  -12.2081    1.9094 N   0  0  0  0  0
   15.6662  -11.4055   -0.1057 N   0  0  0  0  0
   13.1936   -2.1516   -2.1686 C   0  0  0  0  0
   13.6948   -3.0040   -3.3104 C   0  0  0  0  0
   13.1293   -4.2583   -3.5688 C   0  0  0  0  0
   13.6388   -5.0699   -4.5827 C   0  0  0  0  0
   14.7082   -4.6287   -5.3586 C   0  0  0  0  0
   15.2681   -3.3752   -5.1221 C   0  0  0  0  0
   14.7659   -2.5663   -4.1019 C   0  0  0  0  0
   15.5133    0.4615    3.0043 C   0  0  0  0  0
   16.6428   -0.4531    3.4334 C   0  0  0  0  0
   17.8793   -0.4227    2.7731 C   0  0  0  0  0
   18.8889   -1.3265    3.1109 C   0  0  0  0  0
   18.6631   -2.2598    4.1166 C   0  0  0  0  0
   17.4515   -2.2946    4.7954 C   0  0  0  0  0
   16.4422   -1.3919    4.4568 C   0  0  0  0  0
   19.6138   -3.1745    4.4615 O   0  0  0  0  0
    6.5883   -4.9284   -5.1139 C   0  0  0  0  0
    7.6082   -5.3055   -5.7136 O   0  0  0  0  0
    5.6475   -5.8880   -4.9218 N   0  0  0  0  0
    4.2728   -5.8803   -4.4019 C   0  0  0  0  0
    4.1163   -5.2408   -3.0263 C   0  0  0  0  0
    2.9178   -5.7907   -2.2544 C   0  0  0  0  0
    2.8202   -5.1602   -0.8651 C   0  0  0  0  0
    1.6951   -5.7503   -0.1475 N   0  0  0  0  0
    1.8580   -6.8184    0.5319 C   0  0  0  0  0
    2.9611   -7.5690    0.7474 N   0  0  0  0  0
    0.7970   -7.3785    1.1526 N   0  0  0  0  0
    3.3469   -5.2393   -5.4545 C   0  0  0  0  0
    3.4739   -4.0592   -5.7945 O   0  0  0  0  0
    2.4184   -5.9854   -6.1197 N   0  0  0  0  0
    2.0674   -7.3888   -5.9840 C   0  0  0  0  0
    0.8190   -7.5734   -5.1256 C   0  0  0  0  0
    0.8580   -7.8014   -3.9227 O   0  0  0  0  0
   -0.3731   -7.4162   -5.7737 N   0  0  0  0  0
    9.0653   -1.5455   -5.3674 H   0  0  0  0  0
    9.0946   -3.2182   -5.9124 H   0  0  0  0  0
    6.7212   -1.4717   -5.2474 H   0  0  0  0  0
    6.8548   -2.6702   -6.5468 H   0  0  0  0  0
    5.4576   -3.2354   -4.2961 H   0  0  0  0  0
    9.1369   -2.2384   -3.1396 H   0  0  0  0  0
    9.3747   -3.8958   -3.7440 H   0  0  0  0  0
    7.2848   -3.8948   -0.0721 H   0  0  0  0  0
    8.2115   -1.3076   -1.2787 H   0  0  0  0  0
    9.4651   -2.0710   -0.2921 H   0  0  0  0  0
   10.6134   -0.9562    1.6182 H   0  0  0  0  0
    9.7102   -1.0062    3.1432 H   0  0  0  0  0
   10.4271    1.2072    3.7923 H   0  0  0  0  0
   10.9694    1.6143    2.1612 H   0  0  0  0  0
   12.9391    0.9937    1.3924 H   0  0  0  0  0
   14.2663   -1.2763    2.6660 H   0  0  0  0  0
   12.9852   -1.3060    0.5431 H   0  0  0  0  0
   15.1898   -2.1086   -1.2617 H   0  0  0  0  0
   15.0233   -4.5889   -1.4634 H   0  0  0  0  0
   14.2250   -5.6797    1.2048 H   0  0  0  0  0
   12.0378   -5.1109    0.6676 H   0  0  0  0  0
   10.8517   -5.9943   -1.7403 H   0  0  0  0  0
    8.6286   -5.1364   -1.8855 H   0  0  0  0  0
   10.7314   -8.1724   -0.2124 H   0  0  0  0  0
    9.4731   -7.2967    0.6744 H   0  0  0  0  0
    9.1857   -9.7787   -0.8710 H   0  0  0  0  0
    8.0140   -9.3896   -2.0883 H   0  0  0  0  0
   16.5205   -6.2007    0.2127 H   0  0  0  0  0
   15.7224   -7.0599   -1.0980 H   0  0  0  0  0
   14.6486   -8.5998    0.5767 H   0  0  0  0  0
   15.4125   -7.7123    1.8874 H   0  0  0  0  0
   16.9725   -9.1415   -0.3451 H   0  0  0  0  0
   17.6643   -8.2952    1.0218 H   0  0  0  0  0
   16.6095  -12.0312    2.7696 H   0  0  0  0  0
   16.4542  -13.0392    1.4538 H   0  0  0  0  0
   15.4375  -10.5917   -0.6629 H   0  0  0  0  0
   14.8758  -12.0369   -0.0515 H   0  0  0  0  0
   12.1846   -2.4730   -1.8773 H   0  0  0  0  0
   13.0808   -1.1232   -2.5369 H   0  0  0  0  0
   12.2953   -4.6245   -2.9769 H   0  0  0  0  0
   13.2006   -6.0487   -4.7651 H   0  0  0  0  0
   15.1019   -5.2605   -6.1508 H   0  0  0  0  0
   16.0981   -3.0275   -5.7325 H   0  0  0  0  0
   15.2198   -1.5921   -3.9283 H   0  0  0  0  0
   15.0777    0.9042    3.9094 H   0  0  0  0  0
   15.9062    1.3035    2.4206 H   0  0  0  0  0
   18.0511    0.2841    1.9634 H   0  0  0  0  0
   19.8291   -1.2944    2.5704 H   0  0  0  0  0
   17.2867   -3.0306    5.5769 H   0  0  0  0  0
   15.4894   -1.4394    4.9823 H   0  0  0  0  0
   20.3813   -3.0516    3.8795 H   0  0  0  0  0
    5.9329   -6.7450   -5.3818 H   0  0  0  0  0
    4.0401   -6.9406   -4.2949 H   0  0  0  0  0
    3.9769   -4.1613   -3.1215 H   0  0  0  0  0
    5.0200   -5.4312   -2.4365 H   0  0  0  0  0
    1.9933   -5.5899   -2.8082 H   0  0  0  0  0
    3.0074   -6.8798   -2.1642 H   0  0  0  0  0
    3.7634   -5.2520   -0.3149 H   0  0  0  0  0
    2.6361   -4.0839   -0.9631 H   0  0  0  0  0
    3.8293   -7.1020    0.5230 H   0  0  0  0  0
    2.9834   -7.9376    1.6910 H   0  0  0  0  0
   -0.0457   -6.8958    0.8529 H   0  0  0  0  0
    0.7226   -8.3655    0.9397 H   0  0  0  0  0
    1.8591   -5.4205   -6.7479 H   0  0  0  0  0
    2.8827   -7.9799   -5.5647 H   0  0  0  0  0
    1.8681   -7.7722   -6.9904 H   0  0  0  0  0
   -0.4545   -7.1948   -6.7562 H   0  0  0  0  0
   -1.2191   -7.4929   -5.2233 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  2  3  1  0  0  0
  2 79  1  0  0  0
  2 80  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 81  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 82  1  0  0  0
  5 83  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
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 76143  1  0  0  0
 76144  1  0  0  0
M  END

>  <Chemical Name>
d[Arg4]AVP

>  <PubChem CID>
44419039

>  <Formula>
C47H68N16O11S2

>  <Molecular Weight>
1097.282000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C47H68N16O11S2/c48-36(65)23-33-43(72)62-34(45(74)63-19-6-11-35(63)44(73)59-29(9-4-17-54-46(50)51)39(68)56-24-37(49)66)25-76-75-20-16-38(67)57-31(22-27-12-14-28(64)15-13-27)41(70)60-32(21-26-7-2-1-3-8-26)42(71)58-30(40(69)61-33)10-5-18-55-47(52)53/h1-3,7-8,12-15,29-35,64H,4-6,9-11,16-25H2,(H2,48,65)(H2,49,66)(H,56,68)(H,57,67)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H4,50,51,54)(H4,52,53,55)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
NZPQDNABVFGPNI-POFDKVPJSA-N

