Showing NP-Card for Pelgipeptin A (NP0009354)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:45:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelgipeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelgipeptin A is found in Paenibacillus elgii. Pelgipeptin A was first documented in 2010 (PMID: 20618851). Based on a literature review very few articles have been published on Pelgipeptin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009354 (Pelgipeptin A)
Mrv1652307012120323D
164165 0 0 0 0 999 V2000
-2.2930 -6.8909 2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009354 (Pelgipeptin A)
RDKit 3D
164165 0 0 0 0 0 0 0 0999 V2000
-2.2930 -6.8909 2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -6.3143 1.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 -7.4105 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -5.0154 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -4.3237 -0.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1590 -3.0207 -0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -2.3899 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3621 -1.9515 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7423 -2.2664 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0833 4.3595 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 3.8458 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0009354 (Pelgipeptin A)
Mrv1652307012120323D
164165 0 0 0 0 999 V2000
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4.8882 2.7562 -3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 4.0519 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 4.0893 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5389 2.6611 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 0.6833 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 -1.6357 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 -1.5255 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9801 0.3794 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3456 -1.6422 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9959 -1.7610 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5660 -0.4738 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 1.7918 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 1.0545 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 0.4152 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 0.0498 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -3.1793 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -4.3850 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 -4.4690 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1658 -2.7263 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 -3.9532 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -6.3666 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -5.6098 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -5.4945 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -2.5393 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -5.8687 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -7.7051 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -6.7533 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -7.8075 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 -6.8712 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -8.4882 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -9.1725 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -4.9424 -3.1671 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 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
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 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
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 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
70 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 5 1 0 0 0 0
16 11 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 1 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
20 97 1 6 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
22101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 0 0 0 0
27105 1 6 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
31113 1 0 0 0 0
34114 1 6 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
37119 1 0 0 0 0
37120 1 0 0 0 0
38121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
42124 1 6 0 0 0
43125 1 6 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
49132 1 6 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
55137 1 1 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
57140 1 6 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
60147 1 0 0 0 0
63148 1 6 0 0 0
64149 1 1 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
70157 1 1 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009354
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H88N12O12/c1-27(2)22-36-47(70)57-35(18-21-55)46(69)64-43(31(9)10)51(74)61-37(23-28(3)4)48(71)62-39(26-65)52(75)76-40(29(5)6)25-41(66)56-33(16-19-53)45(68)63-42(30(7)8)50(73)58-34(17-20-54)44(67)60-38(49(72)59-36)24-32-14-12-11-13-15-32/h11-15,27-31,33-40,42-43,65H,16-26,53-55H2,1-10H3,(H,56,66)(H,57,70)(H,58,73)(H,59,72)(H,60,67)(H,61,74)(H,62,71)(H,63,68)(H,64,69)/t33-,34-,35+,36+,37+,38+,39-,40+,42-,43-/m1/s1
> <INCHI_KEY>
BKXFLPALZOSCBA-UHFFFAOYSA-N
> <FORMULA>
C52H88N12O12
> <MOLECULAR_WEIGHT>
1073.348
> <EXACT_MASS>
1072.664466322
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
116.08909899812068
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6S,9R,12S,15S,18S,21R,24R,27R,31S)-12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24,31-tris(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-2.0525795460000005
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.946716688187967
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543004261510175
> <JCHEM_PKA_STRONGEST_BASIC>
10.011899746163778
> <JCHEM_POLAR_SURFACE_AREA>
386.48999999999984
> <JCHEM_REFRACTIVITY>
280.3450000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,12S,15S,18S,21R,24R,27R,31S)-12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-9,24,31-triisopropyl-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009354 (Pelgipeptin A)
RDKit 3D
164165 0 0 0 0 0 0 0 0999 V2000
-2.2930 -6.8909 2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -6.3143 1.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 -7.4105 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -5.0154 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -4.3237 -0.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1590 -3.0207 -0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -2.3899 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 -2.0869 -1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -1.9515 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7423 -2.2664 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9413 -3.7238 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -4.4507 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -5.8082 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 -6.5306 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0669 -5.8340 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -4.4481 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -0.5507 0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 0.5073 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 0.9811 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 1.2025 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1850 1.3008 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 1.9691 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0203 1.2219 -2.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 2.3930 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 3.7476 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 4.3328 -1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 4.7454 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3599 5.3446 0.8334 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1765 6.0409 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1513 4.4030 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 4.3832 1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 5.2773 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 5.1155 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 6.3580 1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1861 7.6744 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 7.9790 3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 9.2837 3.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 6.3518 1.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 5.3134 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 4.9685 2.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 4.5975 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 4.7035 -0.7278 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0923 6.0477 -1.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0952 7.2026 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 6.2165 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 4.3595 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 3.8458 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 4.2848 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 2.7894 -1.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5817 3.5397 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 4.3696 -2.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 2.0572 -1.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 0.7049 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5196 -0.0032 -1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 -0.0291 0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3517 -1.0066 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 -0.1333 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6695 -1.0474 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2204 0.8480 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.5995 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.8417 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -1.9147 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 -3.1883 -0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7106 -4.1865 1.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3621 -3.7726 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -5.5290 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -3.4692 -1.3538 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -4.6451 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -4.8983 -3.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -5.6613 -1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2369 -6.9696 -2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -7.5554 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -8.7949 -2.8485 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -5.2067 -2.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -5.0885 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 -5.6393 -1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 -7.2706 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -6.0862 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -7.6958 2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -6.1935 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -7.2314 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 -7.6971 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -8.3354 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 -4.4199 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -5.2772 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -4.1475 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -2.4641 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 -2.4680 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 -1.8445 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -1.8477 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 -3.8789 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 -6.3410 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -7.5943 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -6.3439 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 -3.9228 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.3626 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 0.4604 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 1.6314 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5521 0.2194 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 3.0402 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 1.8195 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6009 1.7334 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 0.3074 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 2.1139 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 5.6753 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 6.1974 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 6.8727 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4734 6.4648 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 5.3891 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9522 3.9397 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 4.9300 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 3.5830 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 3.4181 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 6.2518 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 7.7070 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 8.5265 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 7.2690 3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 8.1106 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 9.7593 4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 9.8730 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 7.1460 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 3.5023 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 4.9073 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 3.9328 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 6.0879 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 6.9741 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 7.6867 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 8.0061 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 6.5343 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 5.3126 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 7.0360 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 2.1757 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 2.7562 -3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 4.0519 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 4.0893 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5389 2.6611 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 0.6833 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 -1.6357 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 -1.5255 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9801 0.3794 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3456 -1.6422 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9959 -1.7610 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5660 -0.4738 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 1.7918 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 1.0545 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 0.4152 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 0.0498 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -3.1793 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -4.3850 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 -4.4690 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1658 -2.7263 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 -3.9532 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -6.3666 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -5.6098 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -5.4945 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -2.5393 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -5.8687 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -7.7051 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -6.7533 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -7.8075 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 -6.8712 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -8.4882 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -9.1725 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -4.9424 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 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
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
20 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
27 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
42 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
49 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
57 59 1 0
55 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
70 74 1 0
74 75 1 0
75 76 2 0
75 5 1 0
16 11 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 1
3 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 1
6 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
12 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
16 95 1 0
17 96 1 0
20 97 1 6
21 98 1 0
21 99 1 0
22100 1 0
22101 1 0
23102 1 0
23103 1 0
24104 1 0
27105 1 6
28106 1 1
29107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
30112 1 0
31113 1 0
34114 1 6
35115 1 0
35116 1 0
36117 1 0
36118 1 0
37119 1 0
37120 1 0
38121 1 0
41122 1 0
41123 1 0
42124 1 6
43125 1 6
44126 1 0
44127 1 0
44128 1 0
45129 1 0
45130 1 0
45131 1 0
49132 1 6
50133 1 0
50134 1 0
51135 1 0
52136 1 0
55137 1 1
56138 1 0
56139 1 0
57140 1 6
58141 1 0
58142 1 0
58143 1 0
59144 1 0
59145 1 0
59146 1 0
60147 1 0
63148 1 6
64149 1 1
65150 1 0
65151 1 0
65152 1 0
66153 1 0
66154 1 0
66155 1 0
67156 1 0
70157 1 1
71158 1 0
71159 1 0
72160 1 0
72161 1 0
73162 1 0
73163 1 0
74164 1 0
M END
PDB for NP0009354 (Pelgipeptin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.293 -6.891 2.218 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.187 -6.314 1.283 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.850 -7.410 0.315 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.660 -5.015 0.718 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.714 -4.324 -0.146 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.159 -3.021 -0.642 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.369 -2.390 -0.734 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.770 -2.087 -1.937 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.362 -1.952 0.264 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.742 -2.266 -0.168 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.941 -3.724 -0.311 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.283 -4.451 0.845 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.499 -5.808 0.789 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.399 -6.531 -0.373 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.067 -5.834 -1.510 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.843 -4.448 -1.472 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.128 -0.551 0.603 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.023 0.507 0.680 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.281 0.981 1.846 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.755 1.202 -0.420 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.185 1.301 -0.024 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.080 1.969 -1.024 0.00 0.00 C+0 HETATM 23 N UNK 0 -7.020 1.222 -2.268 0.00 0.00 N+0 HETATM 24 N UNK 0 -4.101 2.393 -0.878 0.00 0.00 N+0 HETATM 25 C UNK 0 -4.284 3.748 -0.781 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.743 4.333 -1.867 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.076 4.745 0.285 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.360 5.345 0.833 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.176 6.041 -0.233 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.151 4.403 1.694 0.00 0.00 C+0 HETATM 31 N UNK 0 -3.185 4.383 1.337 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.244 5.277 1.954 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.009 5.115 3.189 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.540 6.358 1.261 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.186 7.674 1.614 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.154 7.979 3.079 0.00 0.00 C+0 HETATM 37 N UNK 0 -2.818 9.284 3.248 0.00 0.00 N+0 HETATM 38 N UNK 0 -0.142 6.352 1.710 0.00 0.00 N+0 HETATM 39 C UNK 0 0.746 5.313 1.362 0.00 0.00 C+0 HETATM 40 O UNK 0 1.625 4.968 2.190 0.00 0.00 O+0 HETATM 41 C UNK 0 0.703 4.598 0.063 0.00 0.00 C+0 HETATM 42 C UNK 0 1.970 4.704 -0.728 0.00 0.00 C+0 HETATM 43 C UNK 0 2.092 6.048 -1.415 0.00 0.00 C+0 HETATM 44 C UNK 0 2.095 7.203 -0.468 0.00 0.00 C+0 HETATM 45 C UNK 0 0.940 6.216 -2.377 0.00 0.00 C+0 HETATM 46 O UNK 0 3.083 4.359 0.037 0.00 0.00 O+0 HETATM 47 C UNK 0 4.272 3.846 -0.394 0.00 0.00 C+0 HETATM 48 O UNK 0 5.357 4.285 0.120 0.00 0.00 O+0 HETATM 49 C UNK 0 4.427 2.789 -1.440 0.00 0.00 C+0 HETATM 50 C UNK 0 4.582 3.540 -2.776 0.00 0.00 C+0 HETATM 51 O UNK 0 5.692 4.370 -2.629 0.00 0.00 O+0 HETATM 52 N UNK 0 5.669 2.057 -1.287 0.00 0.00 N+0 HETATM 53 C UNK 0 5.827 0.705 -0.965 0.00 0.00 C+0 HETATM 54 O UNK 0 6.520 -0.003 -1.783 0.00 0.00 O+0 HETATM 55 C UNK 0 5.299 -0.029 0.207 0.00 0.00 C+0 HETATM 56 C UNK 0 6.352 -1.007 0.731 0.00 0.00 C+0 HETATM 57 C UNK 0 7.559 -0.133 1.131 0.00 0.00 C+0 HETATM 58 C UNK 0 8.669 -1.047 1.668 0.00 0.00 C+0 HETATM 59 C UNK 0 7.220 0.848 2.202 0.00 0.00 C+0 HETATM 60 N UNK 0 4.001 -0.600 0.026 0.00 0.00 N+0 HETATM 61 C UNK 0 3.474 -1.842 0.393 0.00 0.00 C+0 HETATM 62 O UNK 0 2.481 -1.915 1.184 0.00 0.00 O+0 HETATM 63 C UNK 0 3.984 -3.188 -0.077 0.00 0.00 C+0 HETATM 64 C UNK 0 3.711 -4.186 1.002 0.00 0.00 C+0 HETATM 65 C UNK 0 4.362 -3.773 2.320 0.00 0.00 C+0 HETATM 66 C UNK 0 4.402 -5.529 0.671 0.00 0.00 C+0 HETATM 67 N UNK 0 3.369 -3.469 -1.354 0.00 0.00 N+0 HETATM 68 C UNK 0 2.971 -4.645 -1.977 0.00 0.00 C+0 HETATM 69 O UNK 0 3.575 -4.898 -3.097 0.00 0.00 O+0 HETATM 70 C UNK 0 1.975 -5.661 -1.590 0.00 0.00 C+0 HETATM 71 C UNK 0 2.237 -6.970 -2.358 0.00 0.00 C+0 HETATM 72 C UNK 0 3.591 -7.555 -2.075 0.00 0.00 C+0 HETATM 73 N UNK 0 3.750 -8.795 -2.849 0.00 0.00 N+0 HETATM 74 N UNK 0 0.685 -5.207 -2.136 0.00 0.00 N+0 HETATM 75 C UNK 0 -0.523 -5.088 -1.437 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.579 -5.639 -1.871 0.00 0.00 O+0 HETATM 77 H UNK 0 -3.130 -7.271 1.638 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.525 -6.086 2.936 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.778 -7.696 2.779 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.309 -6.194 1.970 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.047 -7.231 -0.372 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.797 -7.697 -0.214 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.646 -8.335 0.951 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.051 -4.420 1.577 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.623 -5.277 0.158 0.00 0.00 H+0 HETATM 86 H UNK 0 0.294 -4.147 0.330 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.303 -2.464 -1.023 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.187 -2.468 1.260 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.885 -1.845 -1.190 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.466 -1.848 0.558 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.359 -3.879 1.756 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.758 -6.341 1.691 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.579 -7.594 -0.349 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.977 -6.344 -2.437 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.598 -3.923 -2.382 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.100 -0.363 0.834 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.777 0.460 -1.308 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.346 1.631 1.023 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.552 0.219 0.005 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.977 3.040 -1.133 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.153 1.819 -0.671 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.601 1.733 -2.999 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.547 0.307 -2.137 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.220 2.114 -1.483 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.556 5.675 -0.174 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.083 6.197 1.549 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.779 6.873 0.235 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.473 6.465 -0.985 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.894 5.389 -0.727 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.952 3.940 1.086 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.689 4.930 2.516 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.532 3.583 2.110 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.187 3.418 1.710 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.505 6.252 0.163 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.249 7.707 1.299 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.697 8.527 1.080 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.775 7.269 3.662 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.146 8.111 3.501 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.450 9.759 4.121 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.615 9.873 2.388 0.00 0.00 H+0 HETATM 121 H UNK 0 0.186 7.146 2.301 0.00 0.00 H+0 HETATM 122 H UNK 0 0.531 3.502 0.264 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.157 4.907 -0.565 0.00 0.00 H+0 HETATM 124 H UNK 0 1.874 3.933 -1.549 0.00 0.00 H+0 HETATM 125 H UNK 0 3.018 6.088 -2.022 0.00 0.00 H+0 HETATM 126 H UNK 0 2.519 6.974 0.534 0.00 0.00 H+0 HETATM 127 H UNK 0 1.097 7.687 -0.414 0.00 0.00 H+0 HETATM 128 H UNK 0 2.774 8.006 -0.879 0.00 0.00 H+0 HETATM 129 H UNK 0 0.003 6.534 -1.877 0.00 0.00 H+0 HETATM 130 H UNK 0 0.786 5.313 -3.006 0.00 0.00 H+0 HETATM 131 H UNK 0 1.212 7.036 -3.072 0.00 0.00 H+0 HETATM 132 H UNK 0 3.538 2.176 -1.551 0.00 0.00 H+0 HETATM 133 H UNK 0 4.888 2.756 -3.528 0.00 0.00 H+0 HETATM 134 H UNK 0 3.680 4.052 -3.092 0.00 0.00 H+0 HETATM 135 H UNK 0 6.463 4.089 -3.177 0.00 0.00 H+0 HETATM 136 H UNK 0 6.539 2.661 -1.454 0.00 0.00 H+0 HETATM 137 H UNK 0 5.180 0.683 1.096 0.00 0.00 H+0 HETATM 138 H UNK 0 6.770 -1.636 -0.091 0.00 0.00 H+0 HETATM 139 H UNK 0 5.992 -1.526 1.603 0.00 0.00 H+0 HETATM 140 H UNK 0 7.980 0.379 0.241 0.00 0.00 H+0 HETATM 141 H UNK 0 8.346 -1.642 2.523 0.00 0.00 H+0 HETATM 142 H UNK 0 8.996 -1.761 0.854 0.00 0.00 H+0 HETATM 143 H UNK 0 9.566 -0.474 1.923 0.00 0.00 H+0 HETATM 144 H UNK 0 6.793 1.792 1.797 0.00 0.00 H+0 HETATM 145 H UNK 0 8.172 1.054 2.766 0.00 0.00 H+0 HETATM 146 H UNK 0 6.518 0.415 2.940 0.00 0.00 H+0 HETATM 147 H UNK 0 3.302 0.050 -0.475 0.00 0.00 H+0 HETATM 148 H UNK 0 5.088 -3.179 -0.212 0.00 0.00 H+0 HETATM 149 H UNK 0 2.675 -4.385 1.169 0.00 0.00 H+0 HETATM 150 H UNK 0 4.025 -4.469 3.142 0.00 0.00 H+0 HETATM 151 H UNK 0 4.166 -2.726 2.564 0.00 0.00 H+0 HETATM 152 H UNK 0 5.445 -3.953 2.209 0.00 0.00 H+0 HETATM 153 H UNK 0 3.718 -6.367 0.901 0.00 0.00 H+0 HETATM 154 H UNK 0 5.318 -5.610 1.275 0.00 0.00 H+0 HETATM 155 H UNK 0 4.654 -5.495 -0.410 0.00 0.00 H+0 HETATM 156 H UNK 0 3.210 -2.539 -1.919 0.00 0.00 H+0 HETATM 157 H UNK 0 1.889 -5.869 -0.526 0.00 0.00 H+0 HETATM 158 H UNK 0 1.488 -7.705 -2.050 0.00 0.00 H+0 HETATM 159 H UNK 0 2.170 -6.753 -3.452 0.00 0.00 H+0 HETATM 160 H UNK 0 3.726 -7.808 -0.999 0.00 0.00 H+0 HETATM 161 H UNK 0 4.417 -6.871 -2.340 0.00 0.00 H+0 HETATM 162 H UNK 0 4.182 -8.488 -3.767 0.00 0.00 H+0 HETATM 163 H UNK 0 2.811 -9.172 -3.011 0.00 0.00 H+0 HETATM 164 H UNK 0 0.650 -4.942 -3.167 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 4 80 CONECT 3 2 81 82 83 CONECT 4 2 5 84 85 CONECT 5 4 6 75 86 CONECT 6 5 7 87 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 88 CONECT 10 9 11 89 90 CONECT 11 10 12 16 CONECT 12 11 13 91 CONECT 13 12 14 92 CONECT 14 13 15 93 CONECT 15 14 16 94 CONECT 16 15 11 95 CONECT 17 9 18 96 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 97 CONECT 21 20 22 98 99 CONECT 22 21 23 100 101 CONECT 23 22 102 103 CONECT 24 20 25 104 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 105 CONECT 28 27 29 30 106 CONECT 29 28 107 108 109 CONECT 30 28 110 111 112 CONECT 31 27 32 113 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 114 CONECT 35 34 36 115 116 CONECT 36 35 37 117 118 CONECT 37 36 119 120 CONECT 38 34 39 121 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 122 123 CONECT 42 41 43 46 124 CONECT 43 42 44 45 125 CONECT 44 43 126 127 128 CONECT 45 43 129 130 131 CONECT 46 42 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 52 132 CONECT 50 49 51 133 134 CONECT 51 50 135 CONECT 52 49 53 136 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 137 CONECT 56 55 57 138 139 CONECT 57 56 58 59 140 CONECT 58 57 141 142 143 CONECT 59 57 144 145 146 CONECT 60 55 61 147 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 67 148 CONECT 64 63 65 66 149 CONECT 65 64 150 151 152 CONECT 66 64 153 154 155 CONECT 67 63 68 156 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 157 CONECT 71 70 72 158 159 CONECT 72 71 73 160 161 CONECT 73 72 162 163 CONECT 74 70 75 164 CONECT 75 74 76 5 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 20 CONECT 98 21 CONECT 99 21 CONECT 100 22 CONECT 101 22 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 30 CONECT 113 31 CONECT 114 34 CONECT 115 35 CONECT 116 35 CONECT 117 36 CONECT 118 36 CONECT 119 37 CONECT 120 37 CONECT 121 38 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 43 CONECT 126 44 CONECT 127 44 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 45 CONECT 132 49 CONECT 133 50 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 58 CONECT 143 58 CONECT 144 59 CONECT 145 59 CONECT 146 59 CONECT 147 60 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 74 MASTER 0 0 0 0 0 0 0 0 164 0 330 0 END SMILES for NP0009354 (Pelgipeptin A)[H]OC([H])([H])[C@@]1([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009354 (Pelgipeptin A)InChI=1S/C52H88N12O12/c1-27(2)22-36-47(70)57-35(18-21-55)46(69)64-43(31(9)10)51(74)61-37(23-28(3)4)48(71)62-39(26-65)52(75)76-40(29(5)6)25-41(66)56-33(16-19-53)45(68)63-42(30(7)8)50(73)58-34(17-20-54)44(67)60-38(49(72)59-36)24-32-14-12-11-13-15-32/h11-15,27-31,33-40,42-43,65H,16-26,53-55H2,1-10H3,(H,56,66)(H,57,70)(H,58,73)(H,59,72)(H,60,67)(H,61,74)(H,62,71)(H,63,68)(H,64,69)/t33-,34-,35+,36+,37+,38+,39-,40+,42-,43-/m1/s1 3D Structure for NP0009354 (Pelgipeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H88N12O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1073.3480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1072.66447 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6S,9R,12S,15S,18S,21R,24R,27R,31S)-12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24,31-tris(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6S,9R,12S,15S,18S,21R,24R,27R,31S)-12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-9,24,31-triisopropyl-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CC(OC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCN)NC1=O)C(C)C)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H88N12O12/c1-27(2)22-36-47(70)57-35(18-21-55)46(69)64-43(31(9)10)51(74)61-37(23-28(3)4)48(71)62-39(26-65)52(75)76-40(29(5)6)25-41(66)56-33(16-19-53)45(68)63-42(30(7)8)50(73)58-34(17-20-54)44(67)60-38(49(72)59-36)24-32-14-12-11-13-15-32/h11-15,27-31,33-40,42-43,65H,16-26,53-55H2,1-10H3,(H,56,66)(H,57,70)(H,58,73)(H,59,72)(H,60,67)(H,61,74)(H,62,71)(H,63,68)(H,64,69) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BKXFLPALZOSCBA-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA020371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444900 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588810 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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