445114
  -OEChem-04262420312D

 71 73  0     1  0  0  0  0  0999 V2000
    6.0010   -1.7342    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -2.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    4.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    5.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    3.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    6.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    4.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    6.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  1  1  0  0  0
 15  4  1  6  0  0  0
  4 51  1  0  0  0  0
 16  5  1  1  0  0  0
  5 52  1  0  0  0  0
 17  6  1  6  0  0  0
  6 53  1  0  0  0  0
  7 64  1  0  0  0  0
  9 24  2  0  0  0  0
 10 31  1  0  0  0  0
 10 71  1  0  0  0  0
 11 31  2  0  0  0  0
 21 12  1  6  0  0  0
 12 50  1  0  0  0  0
 13 24  1  0  0  0  0
 25 13  1  1  0  0  0
 13 55  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 66  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 25 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
848

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAIAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgAQiCAADTzxngc+yPLJlxCoQzX3XICCgCAxAiAI2aG4ZJgbcPLAkbGWYAhllgDfyAfY+faOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[hydroxy-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]phosphoryl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[hydroxy-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxidanyl-phosphoryl]amino]pentanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPHBZEQOLSRPAK-XLCYBJAPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
543.19818129

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34N3O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
543.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.19818129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  12  6
25  13  5
14  32  8
14  33  8
18  20  6
29  30  8
29  33  8
19  3  5
30  32  8
30  34  8
32  35  8
34  36  8
35  37  8
36  37  8
15  4  6
16  5  5
17  6  6

$$$$