Showing NP-Card for Leucocin B-TA33a (NP0023745)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:47:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leucocin B-TA33a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leucocin B-TA33a is found in Leuconostoc mesenteroides. Leucocin B-TA33a was first documented in 1998 (PMID: 9611809). Based on a literature review very few articles have been published on 2,6-diamino-N-{[(5-amino-1-{[({1-[(1-{[2-hydroxy-1-({1-[(1-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-(1H-indol-3-yl)ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]methyl}hexanimidic acid (PMID: 23594122). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023745 (Leucocin B-TA33a)
Mrv1652307042108203D
160164 0 0 0 0 999 V2000
-10.2219 -0.5369 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023745 (Leucocin B-TA33a)
RDKit 3D
160164 0 0 0 0 0 0 0 0999 V2000
-10.2219 -0.5369 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2959 0.6826 1.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4796 0.7598 0.8134 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 0.4779 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 0.0412 1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5850 0.7196 -0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5286 -0.5627 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8726 -1.2070 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3359 -2.2865 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6077 -2.5862 -1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1602 -1.6017 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2919 -0.6113 -4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2205 0.2312 -4.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9192 -0.8898 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
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78155 1 6
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79157 1 0
80158 1 0
82159 1 0
82160 1 0
M END
3D SDF for NP0023745 (Leucocin B-TA33a)
Mrv1652307042108203D
160164 0 0 0 0 999 V2000
-10.2219 -0.5369 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2959 0.6826 1.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.5850 0.7196 -0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.6077 -2.5862 -1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2205 0.2312 -4.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0665 0.0984 -3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9192 -0.8898 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 1.3424 -0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 1.8541 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3215 -1.4180 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.0932 0.4280 2.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0926 -0.2404 3.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1958 0.7522 3.5198 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0887 0.0869 4.4348 N 0 0 2 0 0 0 0 0 0 0 0 0
8.1635 0.5183 -0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.7844 1.3563 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9281 0.0760 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3746 2.1977 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9258 1.3374 1.0112 N 0 0 2 0 0 0 0 0 0 0 0 0
12.5842 2.9846 -0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5463 1.9232 -1.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8105 2.5275 -1.5972 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5757 3.2084 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9178 2.2218 0.5630 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.2019 1.8600 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8207 1.6853 3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6412 0.7609 5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6489 -0.6649 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4972 1.5012 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3406 0.1940 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9000 1.2891 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 2.8221 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 2.9239 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6917 1.7480 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0700 0.3637 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0683 3.5347 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2734 3.6666 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0115 1.4256 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7744 1.1411 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4587 1.7855 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5715 3.3255 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5317 3.5745 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0047 4.0288 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1817 1.3091 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1372 2.0863 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4985 1.3680 3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4535 3.9954 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5720 3.8386 4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 4.7447 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4217 2.0398 4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6255 4.5789 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2506 4.3607 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
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15 16 2 0 0 0 0
6 17 1 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
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24 25 2 0 0 0 0
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26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
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33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
26 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
40 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
2 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
16 8 1 0 0 0 0
36 28 1 0 0 0 0
47 42 1 0 0 0 0
16 11 1 0 0 0 0
36 31 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 1 0 0 0
3 88 1 0 0 0 0
6 89 1 6 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
17 98 1 0 0 0 0
20 99 1 1 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 0 0 0 0
26104 1 1 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
29107 1 0 0 0 0
30108 1 0 0 0 0
32109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
37113 1 0 0 0 0
40114 1 6 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
52125 1 0 0 0 0
55126 1 1 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 0 0 0 0
68141 1 1 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
77154 1 0 0 0 0
78155 1 6 0 0 0
79156 1 0 0 0 0
79157 1 0 0 0 0
80158 1 0 0 0 0
82159 1 0 0 0 0
82160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023745
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H77N15O12/c1-32(50(77)70-45(30-72)49(60)76)65-53(80)43(24-34-26-61-39-18-7-5-15-36(34)39)69-56(83)46(31-73)71-55(82)44(25-35-27-62-40-19-8-6-16-37(35)40)68-54(81)42(23-33-13-3-2-4-14-33)67-48(75)29-64-52(79)41(20-10-12-22-58)66-47(74)28-63-51(78)38(59)17-9-11-21-57/h2-8,13-16,18-19,26-27,32,38,41-46,61-62,72-73H,9-12,17,20-25,28-31,57-59H2,1H3,(H2,60,76)(H,63,78)(H,64,79)(H,65,80)(H,66,74)(H,67,75)(H,68,81)(H,69,83)(H,70,77)(H,71,82)/t32-,38+,41+,42+,43+,44-,45-,46+/m1/s1
> <INCHI_KEY>
KPYOPVCYIZYXBD-UHFFFAOYSA-N
> <FORMULA>
C56H77N15O12
> <MOLECULAR_WEIGHT>
1152.325
> <EXACT_MASS>
1151.587612979
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
120.87820530443946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-N-{[(1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]methyl}-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}hexanamide
> <ALOGPS_LOGP>
-0.08
> <JCHEM_LOGP>
-4.785242598820291
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.936753314108318
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.522283697219441
> <JCHEM_PKA_STRONGEST_BASIC>
10.476037217040618
> <JCHEM_POLAR_SURFACE_AREA>
455.08999999999986
> <JCHEM_REFRACTIVITY>
302.7501000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-N-{[(1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]methyl}-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023745 (Leucocin B-TA33a)
RDKit 3D
160164 0 0 0 0 0 0 0 0999 V2000
-10.2219 -0.5369 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2959 0.6826 1.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4796 0.7598 0.8134 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 0.4779 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 0.0412 1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5850 0.7196 -0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5286 -0.5627 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8726 -1.2070 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3359 -2.2865 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6077 -2.5862 -1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9960 -1.7288 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1602 -1.6017 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2919 -0.6113 -4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2205 0.2312 -4.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0665 0.0984 -3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9192 -0.8898 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 1.3424 -0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 1.8541 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 1.8132 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 2.4997 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0786 2.7994 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 3.4254 -2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 1.8584 0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 0.5038 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -0.0143 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -0.1190 1.6494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1349 -1.2589 2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 -2.5578 2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 -3.5136 3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 -4.6448 3.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -4.5124 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -5.3848 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -5.0146 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -3.7113 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 -2.8519 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 -3.2078 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -0.5314 0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 -0.5672 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 -0.2986 1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -0.8608 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5189 -1.0391 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 -2.0451 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.9534 -3.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -2.8297 -4.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 -3.8277 -3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -3.8911 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -3.0335 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 -1.4180 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -2.6474 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -3.3870 -1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -3.1899 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0492 -2.2752 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -1.0490 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 -0.6964 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3489 -0.0969 0.0565 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7523 0.9024 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 0.4280 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 -0.2404 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1958 0.7522 3.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0887 0.0869 4.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1635 0.5183 -0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5439 -0.0079 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -1.0816 -2.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5012 0.7996 -3.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0209 1.8505 -2.1539 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7844 1.3563 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9281 0.0760 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3746 2.1977 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9258 1.3374 1.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5842 2.9846 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5463 1.9232 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8105 2.5275 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5757 3.2084 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9178 2.2218 0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2019 1.8600 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9937 2.7803 1.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2696 2.0448 2.9355 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0599 3.2777 2.8080 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4830 3.7617 4.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2920 2.8118 4.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2387 2.9754 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1041 4.0567 1.5794 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4602 1.8518 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7303 -1.4215 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2992 -0.7655 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2159 -0.3812 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7447 0.5102 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0420 1.1036 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3284 1.4401 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.3749 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 -1.3051 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7930 -2.8286 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2166 -3.3504 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9918 -2.2615 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2030 -0.4876 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3194 1.0020 -5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1901 0.7509 -3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.4079 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 3.5114 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 3.5124 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 1.9225 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 4.2803 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 2.3363 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 0.6155 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -1.4006 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -0.8809 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -3.3254 4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 -5.5358 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -6.4057 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 -5.7027 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 -3.3599 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -1.8859 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 -0.7522 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 0.3173 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -0.0303 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -1.1215 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -1.1589 -4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -2.7339 -5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 -4.5286 -4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 -4.6889 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -3.1056 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 -0.8854 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -3.5188 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -4.1406 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 -2.5058 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0419 -0.8166 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5237 1.6950 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 1.4699 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 1.3137 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 -0.3200 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 -1.1079 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 -0.4375 4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7772 0.9813 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8207 1.6853 3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6412 0.7609 5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6489 -0.6649 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4972 1.5012 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3406 0.1940 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9000 1.2891 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 2.8221 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 2.9239 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6917 1.7480 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0700 0.3637 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0683 3.5347 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2734 3.6666 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0115 1.4256 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7744 1.1411 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4587 1.7855 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5715 3.3255 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5317 3.5745 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0047 4.0288 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1817 1.3091 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1372 2.0863 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4985 1.3680 3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4535 3.9954 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5720 3.8386 4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9974 4.7447 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4217 2.0398 4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6255 4.5789 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2506 4.3607 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
6 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
26 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
40 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
55 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
2 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
78 81 1 0
81 82 1 0
81 83 2 0
16 8 1 0
36 28 1 0
47 42 1 0
16 11 1 0
36 31 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 1
3 88 1 0
6 89 1 6
7 90 1 0
7 91 1 0
9 92 1 0
10 93 1 0
12 94 1 0
13 95 1 0
14 96 1 0
15 97 1 0
17 98 1 0
20 99 1 1
21100 1 0
21101 1 0
22102 1 0
23103 1 0
26104 1 1
27105 1 0
27106 1 0
29107 1 0
30108 1 0
32109 1 0
33110 1 0
34111 1 0
35112 1 0
37113 1 0
40114 1 6
41115 1 0
41116 1 0
43117 1 0
44118 1 0
45119 1 0
46120 1 0
47121 1 0
48122 1 0
51123 1 0
51124 1 0
52125 1 0
55126 1 1
56127 1 0
56128 1 0
57129 1 0
57130 1 0
58131 1 0
58132 1 0
59133 1 0
59134 1 0
60135 1 0
60136 1 0
61137 1 0
64138 1 0
64139 1 0
65140 1 0
68141 1 1
69142 1 0
69143 1 0
70144 1 0
70145 1 0
71146 1 0
71147 1 0
72148 1 0
72149 1 0
73150 1 0
73151 1 0
74152 1 0
74153 1 0
77154 1 0
78155 1 6
79156 1 0
79157 1 0
80158 1 0
82159 1 0
82160 1 0
M END
PDB for NP0023745 (Leucocin B-TA33a)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -10.222 -0.537 1.805 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.296 0.683 1.989 0.00 0.00 C+0 HETATM 3 N UNK 0 -8.480 0.760 0.813 0.00 0.00 N+0 HETATM 4 C UNK 0 -7.145 0.478 0.563 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.404 0.041 1.442 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.585 0.720 -0.826 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.529 -0.563 -1.587 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.873 -1.207 -1.721 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.336 -2.287 -0.987 0.00 0.00 C+0 HETATM 10 N UNK 0 -9.608 -2.586 -1.388 0.00 0.00 N+0 HETATM 11 C UNK 0 -9.996 -1.729 -2.371 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.160 -1.602 -3.103 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.292 -0.611 -4.067 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.220 0.231 -4.265 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.066 0.098 -3.536 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.919 -0.890 -2.563 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.312 1.342 -0.767 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.542 1.854 0.278 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.855 1.813 1.464 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.221 2.500 -0.046 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.079 2.799 -1.465 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.114 3.425 -2.106 0.00 0.00 O+0 HETATM 23 N UNK 0 -2.106 1.858 0.595 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.188 0.504 1.131 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.290 -0.014 1.059 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.990 -0.119 1.649 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.135 -1.259 2.541 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.693 -2.558 2.362 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.488 -3.514 3.421 0.00 0.00 C+0 HETATM 30 N UNK 0 -2.096 -4.645 3.081 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.687 -4.512 1.880 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.441 -5.385 1.125 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.970 -5.015 -0.090 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.713 -3.711 -0.545 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.965 -2.852 0.202 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.433 -3.208 1.428 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.227 -0.531 0.416 0.00 0.00 N+0 HETATM 38 C UNK 0 1.161 -0.567 0.412 0.00 0.00 C+0 HETATM 39 O UNK 0 1.756 -0.299 1.520 0.00 0.00 O+0 HETATM 40 C UNK 0 2.004 -0.861 -0.713 0.00 0.00 C+0 HETATM 41 C UNK 0 1.519 -1.039 -2.069 0.00 0.00 C+0 HETATM 42 C UNK 0 0.558 -2.045 -2.499 0.00 0.00 C+0 HETATM 43 C UNK 0 0.199 -1.953 -3.861 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.699 -2.830 -4.402 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.285 -3.828 -3.655 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.916 -3.891 -2.334 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.021 -3.034 -1.750 0.00 0.00 C+0 HETATM 48 N UNK 0 3.321 -1.418 -0.409 0.00 0.00 N+0 HETATM 49 C UNK 0 3.814 -2.647 -0.864 0.00 0.00 C+0 HETATM 50 O UNK 0 3.047 -3.387 -1.572 0.00 0.00 O+0 HETATM 51 C UNK 0 5.166 -3.190 -0.605 0.00 0.00 C+0 HETATM 52 N UNK 0 6.049 -2.275 0.055 0.00 0.00 N+0 HETATM 53 C UNK 0 6.379 -1.049 -0.577 0.00 0.00 C+0 HETATM 54 O UNK 0 5.901 -0.696 -1.689 0.00 0.00 O+0 HETATM 55 C UNK 0 7.349 -0.097 0.057 0.00 0.00 C+0 HETATM 56 C UNK 0 6.752 0.902 0.953 0.00 0.00 C+0 HETATM 57 C UNK 0 6.093 0.428 2.203 0.00 0.00 C+0 HETATM 58 C UNK 0 7.093 -0.240 3.149 0.00 0.00 C+0 HETATM 59 C UNK 0 8.196 0.752 3.520 0.00 0.00 C+0 HETATM 60 N UNK 0 9.089 0.087 4.435 0.00 0.00 N+0 HETATM 61 N UNK 0 8.164 0.518 -0.939 0.00 0.00 N+0 HETATM 62 C UNK 0 8.544 -0.008 -2.182 0.00 0.00 C+0 HETATM 63 O UNK 0 8.191 -1.082 -2.679 0.00 0.00 O+0 HETATM 64 C UNK 0 9.501 0.800 -3.067 0.00 0.00 C+0 HETATM 65 N UNK 0 10.021 1.851 -2.154 0.00 0.00 N+0 HETATM 66 C UNK 0 10.784 1.356 -1.040 0.00 0.00 C+0 HETATM 67 O UNK 0 10.928 0.076 -0.983 0.00 0.00 O+0 HETATM 68 C UNK 0 11.375 2.198 -0.026 0.00 0.00 C+0 HETATM 69 N UNK 0 11.926 1.337 1.011 0.00 0.00 N+0 HETATM 70 C UNK 0 12.584 2.985 -0.561 0.00 0.00 C+0 HETATM 71 C UNK 0 13.546 1.923 -1.084 0.00 0.00 C+0 HETATM 72 C UNK 0 14.810 2.527 -1.597 0.00 0.00 C+0 HETATM 73 C UNK 0 15.576 3.208 -0.465 0.00 0.00 C+0 HETATM 74 N UNK 0 15.918 2.222 0.563 0.00 0.00 N+0 HETATM 75 C UNK 0 -10.202 1.860 2.030 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.994 2.780 1.161 0.00 0.00 O+0 HETATM 77 N UNK 0 -11.270 2.045 2.936 0.00 0.00 N+0 HETATM 78 C UNK 0 -12.060 3.278 2.808 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.483 3.762 4.141 0.00 0.00 C+0 HETATM 80 O UNK 0 -13.292 2.812 4.789 0.00 0.00 O+0 HETATM 81 C UNK 0 -13.239 2.975 1.900 0.00 0.00 C+0 HETATM 82 N UNK 0 -14.104 4.057 1.579 0.00 0.00 N+0 HETATM 83 O UNK 0 -13.460 1.852 1.442 0.00 0.00 O+0 HETATM 84 H UNK 0 -9.730 -1.422 2.300 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.299 -0.766 0.729 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.216 -0.381 2.227 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.745 0.510 2.936 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.042 1.104 -0.054 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.328 1.440 -1.242 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.186 -0.375 -2.602 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.881 -1.305 -1.057 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.793 -2.829 -0.210 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.217 -3.350 -1.013 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.992 -2.261 -2.949 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.203 -0.488 -4.671 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.319 1.002 -5.020 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.190 0.751 -3.661 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.863 1.408 -1.773 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.300 3.511 0.520 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.176 3.512 -1.548 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.685 1.923 -2.084 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.826 4.280 -2.478 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.196 2.336 0.697 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.242 0.616 2.113 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.046 -1.401 3.033 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.637 -0.881 3.547 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.928 -3.325 4.331 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.138 -5.536 3.615 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.633 -6.406 1.503 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.556 -5.703 -0.665 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.115 -3.360 -1.493 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.741 -1.886 -0.190 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.810 -0.752 -0.399 0.00 0.00 H+0 HETATM 114 H UNK 0 2.455 0.317 -0.880 0.00 0.00 H+0 HETATM 115 H UNK 0 1.079 -0.030 -2.434 0.00 0.00 H+0 HETATM 116 H UNK 0 2.435 -1.121 -2.745 0.00 0.00 H+0 HETATM 117 H UNK 0 0.663 -1.159 -4.489 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.959 -2.734 -5.474 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.008 -4.529 -4.107 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.368 -4.689 -1.740 0.00 0.00 H+0 HETATM 121 H UNK 0 0.256 -3.106 -0.683 0.00 0.00 H+0 HETATM 122 H UNK 0 4.001 -0.885 0.222 0.00 0.00 H+0 HETATM 123 H UNK 0 5.596 -3.519 -1.581 0.00 0.00 H+0 HETATM 124 H UNK 0 5.115 -4.141 -0.010 0.00 0.00 H+0 HETATM 125 H UNK 0 6.451 -2.506 0.976 0.00 0.00 H+0 HETATM 126 H UNK 0 8.042 -0.817 0.652 0.00 0.00 H+0 HETATM 127 H UNK 0 7.524 1.695 1.181 0.00 0.00 H+0 HETATM 128 H UNK 0 5.941 1.470 0.375 0.00 0.00 H+0 HETATM 129 H UNK 0 5.668 1.314 2.717 0.00 0.00 H+0 HETATM 130 H UNK 0 5.328 -0.320 2.002 0.00 0.00 H+0 HETATM 131 H UNK 0 7.564 -1.108 2.706 0.00 0.00 H+0 HETATM 132 H UNK 0 6.534 -0.438 4.074 0.00 0.00 H+0 HETATM 133 H UNK 0 8.777 0.981 2.584 0.00 0.00 H+0 HETATM 134 H UNK 0 7.821 1.685 3.937 0.00 0.00 H+0 HETATM 135 H UNK 0 9.641 0.761 5.004 0.00 0.00 H+0 HETATM 136 H UNK 0 9.649 -0.665 4.003 0.00 0.00 H+0 HETATM 137 H UNK 0 8.497 1.501 -0.713 0.00 0.00 H+0 HETATM 138 H UNK 0 10.341 0.194 -3.382 0.00 0.00 H+0 HETATM 139 H UNK 0 8.900 1.289 -3.833 0.00 0.00 H+0 HETATM 140 H UNK 0 9.836 2.822 -2.311 0.00 0.00 H+0 HETATM 141 H UNK 0 10.684 2.924 0.474 0.00 0.00 H+0 HETATM 142 H UNK 0 12.692 1.748 1.553 0.00 0.00 H+0 HETATM 143 H UNK 0 12.070 0.364 0.696 0.00 0.00 H+0 HETATM 144 H UNK 0 13.068 3.535 0.260 0.00 0.00 H+0 HETATM 145 H UNK 0 12.273 3.667 -1.362 0.00 0.00 H+0 HETATM 146 H UNK 0 13.011 1.426 -1.922 0.00 0.00 H+0 HETATM 147 H UNK 0 13.774 1.141 -0.358 0.00 0.00 H+0 HETATM 148 H UNK 0 15.459 1.786 -2.070 0.00 0.00 H+0 HETATM 149 H UNK 0 14.572 3.325 -2.337 0.00 0.00 H+0 HETATM 150 H UNK 0 16.532 3.575 -0.882 0.00 0.00 H+0 HETATM 151 H UNK 0 15.005 4.029 -0.031 0.00 0.00 H+0 HETATM 152 H UNK 0 16.182 1.309 0.118 0.00 0.00 H+0 HETATM 153 H UNK 0 15.137 2.086 1.253 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.498 1.368 3.653 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.454 3.995 2.230 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.572 3.839 4.790 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.997 4.745 4.082 0.00 0.00 H+0 HETATM 158 H UNK 0 -13.422 2.040 4.185 0.00 0.00 H+0 HETATM 159 H UNK 0 -14.626 4.579 2.322 0.00 0.00 H+0 HETATM 160 H UNK 0 -14.251 4.361 0.580 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 75 87 CONECT 3 2 4 88 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 17 89 CONECT 7 6 8 90 91 CONECT 8 7 9 16 CONECT 9 8 10 92 CONECT 10 9 11 93 CONECT 11 10 12 16 CONECT 12 11 13 94 CONECT 13 12 14 95 CONECT 14 13 15 96 CONECT 15 14 16 97 CONECT 16 15 8 11 CONECT 17 6 18 98 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 23 99 CONECT 21 20 22 100 101 CONECT 22 21 102 CONECT 23 20 24 103 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 37 104 CONECT 27 26 28 105 106 CONECT 28 27 29 36 CONECT 29 28 30 107 CONECT 30 29 31 108 CONECT 31 30 32 36 CONECT 32 31 33 109 CONECT 33 32 34 110 CONECT 34 33 35 111 CONECT 35 34 36 112 CONECT 36 35 28 31 CONECT 37 26 38 113 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 48 114 CONECT 41 40 42 115 116 CONECT 42 41 43 47 CONECT 43 42 44 117 CONECT 44 43 45 118 CONECT 45 44 46 119 CONECT 46 45 47 120 CONECT 47 46 42 121 CONECT 48 40 49 122 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 123 124 CONECT 52 51 53 125 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 61 126 CONECT 56 55 57 127 128 CONECT 57 56 58 129 130 CONECT 58 57 59 131 132 CONECT 59 58 60 133 134 CONECT 60 59 135 136 CONECT 61 55 62 137 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 138 139 CONECT 65 64 66 140 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 141 CONECT 69 68 142 143 CONECT 70 68 71 144 145 CONECT 71 70 72 146 147 CONECT 72 71 73 148 149 CONECT 73 72 74 150 151 CONECT 74 73 152 153 CONECT 75 2 76 77 CONECT 76 75 CONECT 77 75 78 154 CONECT 78 77 79 81 155 CONECT 79 78 80 156 157 CONECT 80 79 158 CONECT 81 78 82 83 CONECT 82 81 159 160 CONECT 83 81 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 3 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 9 CONECT 93 10 CONECT 94 12 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 17 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 26 CONECT 105 27 CONECT 106 27 CONECT 107 29 CONECT 108 30 CONECT 109 32 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 37 CONECT 114 40 CONECT 115 41 CONECT 116 41 CONECT 117 43 CONECT 118 44 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 48 CONECT 123 51 CONECT 124 51 CONECT 125 52 CONECT 126 55 CONECT 127 56 CONECT 128 56 CONECT 129 57 CONECT 130 57 CONECT 131 58 CONECT 132 58 CONECT 133 59 CONECT 134 59 CONECT 135 60 CONECT 136 60 CONECT 137 61 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 68 CONECT 142 69 CONECT 143 69 CONECT 144 70 CONECT 145 70 CONECT 146 71 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 74 CONECT 154 77 CONECT 155 78 CONECT 156 79 CONECT 157 79 CONECT 158 80 CONECT 159 82 CONECT 160 82 MASTER 0 0 0 0 0 0 0 0 160 0 328 0 END SMILES for NP0023745 (Leucocin B-TA33a)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C(=O)N([H])[H] INCHI for NP0023745 (Leucocin B-TA33a)InChI=1S/C56H77N15O12/c1-32(50(77)70-45(30-72)49(60)76)65-53(80)43(24-34-26-61-39-18-7-5-15-36(34)39)69-56(83)46(31-73)71-55(82)44(25-35-27-62-40-19-8-6-16-37(35)40)68-54(81)42(23-33-13-3-2-4-14-33)67-48(75)29-64-52(79)41(20-10-12-22-58)66-47(74)28-63-51(78)38(59)17-9-11-21-57/h2-8,13-16,18-19,26-27,32,38,41-46,61-62,72-73H,9-12,17,20-25,28-31,57-59H2,1H3,(H2,60,76)(H,63,78)(H,64,79)(H,65,80)(H,66,74)(H,67,75)(H,68,81)(H,69,83)(H,70,77)(H,71,82)/t32-,38+,41+,42+,43+,44-,45-,46+/m1/s1 3D Structure for NP0023745 (Leucocin B-TA33a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H77N15O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1152.3250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1151.58761 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-6-amino-N-{[(1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]methyl}-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-6-amino-N-{[(1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]methyl}-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CCCCN)C(=O)NC(CO)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H77N15O12/c1-32(50(77)70-45(30-72)49(60)76)65-53(80)43(24-34-26-61-39-18-7-5-15-36(34)39)69-56(83)46(31-73)71-55(82)44(25-35-27-62-40-19-8-6-16-37(35)40)68-54(81)42(23-33-13-3-2-4-14-33)67-48(75)29-64-52(79)41(20-10-12-22-58)66-47(74)28-63-51(78)38(59)17-9-11-21-57/h2-8,13-16,18-19,26-27,32,38,41-46,61-62,72-73H,9-12,17,20-25,28-31,57-59H2,1H3,(H2,60,76)(H,63,78)(H,64,79)(H,65,80)(H,66,74)(H,67,75)(H,68,81)(H,69,83)(H,70,77)(H,71,82) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KPYOPVCYIZYXBD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444531 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584476 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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