
 ARGIPRESSIN

140143  0  0  0  0  0  0  0  0999 V2000
    4.8414    2.4658    7.0796 C   0  0  0  0  0
    3.4698    2.9027    6.5736 C   0  0  0  0  0
    3.6794    3.3132    5.1213 C   0  0  0  0  0
    5.0654    2.9575    4.8056 N   0  0  0  0  0
    5.6298    2.1056    5.8326 C   0  0  0  0  0
    5.7170    3.5848    3.7678 C   0  0  0  0  0
    5.1839    4.5058    3.1383 O   0  0  0  0  0
    7.1662    3.1991    3.4347 C   0  0  0  0  0
    7.2658    2.7993    1.9579 C   0  0  0  0  0
    6.3896    1.2535    1.4689 S   0  0  0  0  0
    6.9132   -0.1377    2.8861 S   0  0  0  0  0
    8.3698   -1.0469    2.2242 C   0  0  0  0  0
    9.4771   -0.2645    1.5034 C   0  0  0  0  0
   10.1110    0.8423    2.3718 C   0  0  0  0  0
    9.8112    1.0588    3.5406 O   0  0  0  0  0
   11.0421    1.6044    1.6908 N   0  0  0  0  0
   11.5537    2.8856    2.2121 C   0  0  0  0  0
   12.5329    2.6659    3.3958 C   0  0  0  0  0
   13.7512    2.7260    3.2678 O   0  0  0  0  0
   11.9063    2.3447    4.5807 N   0  0  0  0  0
   12.5588    2.1124    5.8715 C   0  0  0  0  0
   12.6110    3.4347    6.6725 C   0  0  0  0  0
   13.4962    4.2767    6.5555 O   0  0  0  0  0
   11.5088    3.6343    7.4889 N   0  0  0  0  0
   11.3594    4.8650    8.2867 C   0  0  0  0  0
   10.7732    5.9500    7.3544 C   0  0  0  0  0
   11.2252    7.0847    7.2638 O   0  0  0  0  0
    9.6414    5.5345    6.6980 N   0  0  0  0  0
    9.2381    5.8669    5.3213 C   0  0  0  0  0
    8.7455    4.4723    4.8406 C   0  0  0  0  0
    9.0333    3.4552    5.4860 O   0  0  0  0  0
    7.9720    4.4125    3.7107 N   0  0  0  0  0
   10.3315    6.4013    4.4000 C   0  0  0  0  0
   10.1846    7.8915    4.1850 C   0  0  0  0  0
    9.8778    8.3890    3.1066 O   0  0  0  0  0
   10.4030    8.6745    5.2731 N   0  0  0  0  0
   10.4381    4.5709    9.4739 C   0  0  0  0  0
   10.3340    5.7295   10.4625 C   0  0  0  0  0
    9.2713    5.4399   11.5017 C   0  0  0  0  0
    8.2469    4.8068   11.2750 O   0  0  0  0  0
    9.4999    5.9850   12.7279 N   0  0  0  0  0
   13.9424    1.4489    5.7980 C   0  0  0  0  0
   14.3307    0.8303    7.1232 C   0  0  0  0  0
   13.8844   -0.4531    7.4657 C   0  0  0  0  0
   14.2086   -1.0039    8.7057 C   0  0  0  0  0
   14.9787   -0.2775    9.6125 C   0  0  0  0  0
   15.4259    1.0001    9.2808 C   0  0  0  0  0
   15.1030    1.5532    8.0419 C   0  0  0  0  0
   12.2350    3.6935    1.0803 C   0  0  0  0  0
   11.3944    4.8669    0.6237 C   0  0  0  0  0
   11.8871    6.1708    0.7812 C   0  0  0  0  0
   11.1044    7.2703    0.4335 C   0  0  0  0  0
    9.8255    7.0673   -0.0701 C   0  0  0  0  0
    9.3360    5.7852   -0.2789 C   0  0  0  0  0
   10.1221    4.6833    0.0619 C   0  0  0  0  0
    9.0095    8.1221   -0.3507 O   0  0  0  0  0
   10.5467   -1.1971    1.0625 N   0  0  0  0  0
    2.6825    2.6816    4.1229 C   0  0  0  0  0
    1.7371    3.3243    3.6574 O   0  0  0  0  0
    2.8111    1.3683    3.7190 N   0  0  0  0  0
    2.0993    0.2702    4.4202 C   0  0  0  0  0
    2.9587   -0.4664    5.4570 C   0  0  0  0  0
    2.3085   -1.7860    5.8942 C   0  0  0  0  0
    3.1957   -2.5648    6.8641 C   0  0  0  0  0
    2.4966   -3.7662    7.3120 N   0  0  0  0  0
    2.5933   -4.8522    6.6457 C   0  0  0  0  0
    3.2626   -5.1199    5.5030 N   0  0  0  0  0
    1.9566   -5.9634    7.0747 N   0  0  0  0  0
    0.7189    0.7106    4.9752 C   0  0  0  0  0
    0.5736    1.0905    6.1391 O   0  0  0  0  0
   -0.3639    0.7798    4.1483 N   0  0  0  0  0
   -0.5042    0.2618    2.8024 C   0  0  0  0  0
   -0.9050   -1.2092    2.8758 C   0  0  0  0  0
   -0.0917   -2.1191    3.0080 O   0  0  0  0  0
   -2.2477   -1.4574    2.8948 N   0  0  0  0  0
    5.3228    3.3101    7.5878 H   0  0  0  0  0
    4.7848    1.6378    7.7924 H   0  0  0  0  0
    3.0981    3.7463    7.1664 H   0  0  0  0  0
    2.7314    2.1143    6.6903 H   0  0  0  0  0
    3.5783    4.4016    5.0259 H   0  0  0  0  0
    5.4607    1.0663    5.5411 H   0  0  0  0  0
    6.6981    2.2672    5.9793 H   0  0  0  0  0
    7.5223    2.3865    4.0642 H   0  0  0  0  0
    8.3125    2.6906    1.6685 H   0  0  0  0  0
    6.8655    3.5954    1.3194 H   0  0  0  0  0
    7.9713   -1.8159    1.5515 H   0  0  0  0  0
    8.7958   -1.5803    3.0830 H   0  0  0  0  0
    9.0661    0.2083    0.6045 H   0  0  0  0  0
   11.1271    1.4448    0.6946 H   0  0  0  0  0
   10.6953    3.4378    2.6155 H   0  0  0  0  0
   10.9019    2.1527    4.5350 H   0  0  0  0  0
   11.8749    1.4330    6.3979 H   0  0  0  0  0
   10.6779    3.0998    7.2524 H   0  0  0  0  0
   12.3503    5.1887    8.6230 H   0  0  0  0  0
    9.2932    4.6255    6.9895 H   0  0  0  0  0
    8.3673    6.5278    5.3903 H   0  0  0  0  0
    7.6142    5.2799    3.3156 H   0  0  0  0  0
   11.3432    6.1897    4.7638 H   0  0  0  0  0
   10.2656    5.9378    3.4097 H   0  0  0  0  0
   10.3973    9.6786    5.1640 H   0  0  0  0  0
   10.8134    8.2915    6.1286 H   0  0  0  0  0
    9.4383    4.2919    9.1175 H   0  0  0  0  0
   10.8100    3.6875   10.0109 H   0  0  0  0  0
   11.3021    5.8926   10.9485 H   0  0  0  0  0
   10.0459    6.6574    9.9566 H   0  0  0  0  0
   10.3676    6.4346   12.9825 H   0  0  0  0  0
    8.8212    5.7970   13.4548 H   0  0  0  0  0
   14.7177    2.1644    5.4976 H   0  0  0  0  0
   13.9451    0.6584    5.0360 H   0  0  0  0  0
   13.2814   -1.0304    6.7685 H   0  0  0  0  0
   13.8609   -2.0004    8.9647 H   0  0  0  0  0
   15.2323   -0.7078   10.5774 H   0  0  0  0  0
   16.0268    1.5679    9.9861 H   0  0  0  0  0
   15.4540    2.5549    7.7968 H   0  0  0  0  0
   13.2103    4.0797    1.3974 H   0  0  0  0  0
   12.4415    3.0663    0.2033 H   0  0  0  0  0
   12.8789    6.3444    1.1952 H   0  0  0  0  0
   11.4933    8.2728    0.5859 H   0  0  0  0  0
    8.3389    5.6498   -0.6883 H   0  0  0  0  0
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   11.3297   -0.6782    0.6675 H   0  0  0  0  0
   10.9305   -1.6767    1.8799 H   0  0  0  0  0
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    4.1704   -2.7951    6.4174 H   0  0  0  0  0
    3.5374   -4.2945    4.9866 H   0  0  0  0  0
    2.7422   -5.7517    4.9045 H   0  0  0  0  0
    1.5771   -5.8013    8.0029 H   0  0  0  0  0
    2.5588   -6.7774    7.0718 H   0  0  0  0  0
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    0.4234    0.3576    2.2344 H   0  0  0  0  0
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   -2.9364   -0.7274    3.0162 H   0  0  0  0  0
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M  END

>  <Chemical Name>
ARGIPRESSIN

>  <PubChem CID>
644077

>  <Formula>
C46H65N15O12S2

>  <Molecular Weight>
1084.239000

>  <IUPAC Name>
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

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

>  <InChI Std. ID>
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
KBZOIRJILGZLEJ-LGYYRGKSSA-N

