Showing NP-Card for Peptidolipin E (NP0010726)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:08:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Peptidolipin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Peptidolipin E is found in Nocardia sp. Peptidolipin E was first documented in 2012 (PMID: 22482367). Based on a literature review very few articles have been published on (3R,6S,9S,12R,16S,19S,22S,27aR)-3-[(2S)-butan-2-yl]-1,4,7,14,17,20-hexahydroxy-16-[(1R)-1-hydroxyethyl]-9-[(1R)-1-methoxyethyl]-22-methyl-12-[(16Z)-pentacos-16-en-1-yl]-6,19-bis(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-10,23-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010726 (Peptidolipin E)
Mrv1652307012121343D
188189 0 0 0 0 999 V2000
-2.2693 -6.7690 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -6.6738 2.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4049 -5.7606 3.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7158 -4.4239 3.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2719 -3.4241 4.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7410 -3.1117 3.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1281 -2.0692 4.9768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5640 -1.6002 4.8645 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8199 -1.0569 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1312 0.1640 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 1.2198 4.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1643 2.2254 3.9255 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3255 2.8255 2.5647 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0804 3.7065 2.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1228 4.3557 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8694 5.1556 0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6920 4.1832 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4336 4.8773 0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2400 4.0233 0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6008 3.3932 1.2790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3861 2.5874 2.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5223 1.8378 3.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3146 0.7784 2.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1942 0.0428 3.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9649 -1.0730 2.9866 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9118 -0.7263 1.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5205 -2.0654 1.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7672 -3.2366 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -3.9210 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -3.7510 1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2971 -5.4588 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5233 -6.0014 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -3.5111 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -4.4363 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5404 -1.4497 -1.7817 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4490 -3.1369 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6433 -0.4441 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9279 0.4409 -2.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 1.4472 -3.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1983 1.6163 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 1.2492 -4.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 1.2968 -5.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 1.0340 -5.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -0.0761 -6.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.3779 0.7892 -5.8825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2655 1.8069 -6.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4543 3.0898 -5.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 3.7815 -5.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 3.7101 -4.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 3.4756 -3.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3989 4.8514 -3.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0156 5.4237 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 5.0032 -1.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6243 4.6898 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.9180 -3.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.3840 -5.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 1.9724 -3.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.7533 -2.6476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9940 -0.2690 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6237 -0.6109 -3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 0.0784 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.8258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -0.0595 -1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 1.6343 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 1.7719 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8335 3.0451 1.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4934 3.0820 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 3.0930 2.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 4.2181 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 0.6810 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4819 -1.1693 4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1922 -2.5514 4.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 -1.7732 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 0.4544 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1286 0.8971 5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2577 1.7074 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1715 3.0079 4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 1.7110 4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2398 3.4108 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2320 2.0347 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 3.1301 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3004 1.1880 -6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.5634 -4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 1.9851 -7.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 4.5356 -5.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.7381 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0987 6.0834 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 5.5142 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9279 3.7946 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 4.6505 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 2.2027 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 0.2233 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -1.2467 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 0.1495 -4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -0.8317 -4.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.5556 -3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2127 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9752 -0.5363 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.1415 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 2.2769 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 1.9268 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 3.8951 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 3.0372 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 2.1831 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 3.9505 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 4.1286 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 5.1652 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3966 4.2081 3.1272 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 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
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2 83 1 0 0 0 0
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3 85 1 0 0 0 0
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6 92 1 0 0 0 0
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14106 1 0 0 0 0
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15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
18113 1 0 0 0 0
18114 1 0 0 0 0
19115 1 0 0 0 0
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21119 1 0 0 0 0
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23124 1 0 0 0 0
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76187 1 0 0 0 0
76188 1 0 0 0 0
M END
3D MOL for NP0010726 (Peptidolipin E)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-2.2693 -6.7690 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -6.6738 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -5.7606 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -4.4239 3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -3.4241 4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -3.1117 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 -2.0692 4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5640 -1.6002 4.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8199 -1.0569 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1312 0.1640 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 1.2198 4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 2.2254 3.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3255 2.8255 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 3.7065 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1228 4.3557 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 5.1556 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 4.1832 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 4.8773 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 4.0233 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 3.3932 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 2.5874 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 1.8378 3.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 0.7784 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 0.0428 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -1.0730 2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.7263 1.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5205 -2.0654 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -3.2366 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -3.9210 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -3.7510 1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -3.9545 -0.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2971 -5.4588 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7636 -5.9870 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -6.0014 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -3.5111 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -4.4363 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 -2.2690 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -1.4497 -1.7817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3501 -2.1682 -3.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4490 -3.1369 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.6499 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -0.4441 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.4068 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 0.4409 -2.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 1.4472 -3.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1983 1.6163 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 1.2492 -4.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 1.2968 -5.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 1.0340 -5.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -0.0761 -6.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -0.3579 -6.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 0.7892 -5.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 1.8069 -6.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4543 3.0898 -5.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 3.7815 -5.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 3.7101 -4.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 3.4756 -3.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3989 4.8514 -3.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0156 5.4237 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 5.0032 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 4.6898 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.9180 -3.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.3840 -5.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 1.9724 -3.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.7533 -2.6476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9940 -0.2690 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6237 -0.6109 -3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 0.0784 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.8258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -0.0595 -1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 1.6343 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 1.7719 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8335 3.0451 1.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4934 3.0820 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 3.0930 2.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 4.2181 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 0.6810 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 0.3590 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 0.0500 2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 -5.9179 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -7.7342 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 -6.6625 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -6.2982 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 -7.6858 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -5.6242 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -6.2126 4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -4.5514 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -4.0442 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -3.7606 5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 -2.4536 4.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8564 -2.7056 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3413 -4.0267 4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -2.4945 5.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 -1.1693 4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8792 -0.9530 5.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1922 -2.5514 4.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 -1.7732 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 0.4544 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1286 0.8971 5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2577 1.7074 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1715 3.0079 4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 1.7110 4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2398 3.4108 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2320 2.0347 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 3.1301 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.4988 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9805 5.0541 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 3.6155 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 5.5555 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 5.9093 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 3.4168 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 3.7112 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 5.4089 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 5.6914 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 3.2325 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 4.6866 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 2.8144 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 4.2492 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 3.3229 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 1.9055 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 2.5610 3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 1.3123 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 0.0419 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 1.1684 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -0.4085 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 0.7942 4.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -1.8758 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -1.5241 3.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -0.1847 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -2.1004 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -2.0147 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 -4.0563 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -3.4009 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -5.8500 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -7.0441 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -6.0747 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -5.4589 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -6.7176 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -1.7968 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -0.9093 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -1.3329 -3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -3.6797 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -3.8306 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 -2.6501 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 -2.6236 -4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -1.9220 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -3.6275 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 0.4119 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 2.4327 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 0.9268 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 1.4360 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 2.6866 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -0.9961 -6.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 0.3141 -7.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -1.3370 -6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 -0.2221 -7.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 1.1880 -6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.5634 -4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 1.9851 -7.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 4.5356 -5.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.7381 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 5.5101 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 4.7403 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 5.5979 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 6.3641 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 4.4587 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 6.0834 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 5.5142 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9279 3.7946 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 4.6505 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 2.2027 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 0.2233 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -1.2467 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 0.1495 -4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -0.8317 -4.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.5556 -3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2127 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9752 -0.5363 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.1415 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 2.2769 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 1.9268 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 3.8951 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 3.0372 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 2.1831 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 3.9505 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 4.1286 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 5.1652 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3966 4.2081 3.1272 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 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
31 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
57 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
65 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
72 77 1 0
77 78 2 0
77 79 1 0
79 26 1 0
53 49 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
6 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
12101 1 0
12102 1 0
13103 1 0
13104 1 0
14105 1 0
14106 1 0
15107 1 0
15108 1 0
16109 1 0
16110 1 0
17111 1 0
17112 1 0
18113 1 0
18114 1 0
19115 1 0
19116 1 0
20117 1 0
20118 1 0
21119 1 0
21120 1 0
22121 1 0
22122 1 0
23123 1 0
23124 1 0
24125 1 0
24126 1 0
25127 1 0
25128 1 0
26129 1 6
27130 1 0
27131 1 0
30132 1 0
31133 1 6
32134 1 1
33135 1 0
33136 1 0
33137 1 0
34138 1 0
37139 1 0
38140 1 1
39141 1 6
40142 1 0
40143 1 0
40144 1 0
41145 1 0
41146 1 0
41147 1 0
44148 1 0
45149 1 6
46150 1 0
46151 1 0
46152 1 0
50153 1 0
50154 1 0
51155 1 0
51156 1 0
52157 1 0
52158 1 0
53159 1 6
56160 1 0
57161 1 1
58162 1 6
59163 1 0
59164 1 0
59165 1 0
60166 1 0
60167 1 0
61168 1 0
61169 1 0
61170 1 0
64171 1 0
65172 1 6
66173 1 1
67174 1 0
67175 1 0
67176 1 0
68177 1 0
68178 1 0
68179 1 0
71180 1 0
72181 1 6
73182 1 6
74183 1 0
74184 1 0
74185 1 0
76186 1 0
76187 1 0
76188 1 0
M END
3D SDF for NP0010726 (Peptidolipin E)
Mrv1652307012121343D
188189 0 0 0 0 999 V2000
-2.2693 -6.7690 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -6.6738 2.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4049 -5.7606 3.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7158 -4.4239 3.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2719 -3.4241 4.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7410 -3.1117 3.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1281 -2.0692 4.9768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5640 -1.6002 4.8645 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8199 -1.0569 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1312 0.1640 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 1.2198 4.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1643 2.2254 3.9255 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3255 2.8255 2.5647 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0804 3.7065 2.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1228 4.3557 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8694 5.1556 0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6920 4.1832 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4336 4.8773 0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2400 4.0233 0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6008 3.3932 1.2790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3861 2.5874 2.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5223 1.8378 3.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3146 0.7784 2.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1942 0.0428 3.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9649 -1.0730 2.9866 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9118 -0.7263 1.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5205 -2.0654 1.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7672 -3.2366 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -3.9210 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -3.7510 1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -3.9545 -0.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2971 -5.4588 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7636 -5.9870 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -6.0014 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -3.5111 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -4.4363 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 -2.2690 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -1.4497 -1.7817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3501 -2.1682 -3.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4490 -3.1369 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.6499 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -0.4441 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.4068 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 0.4409 -2.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 1.4472 -3.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1983 1.6163 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 1.2492 -4.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 1.2968 -5.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 1.0340 -5.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -0.0761 -6.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7974 -0.3579 -6.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3779 0.7892 -5.8825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2655 1.8069 -6.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4543 3.0898 -5.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 3.7815 -5.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 3.7101 -4.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 3.4756 -3.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3989 4.8514 -3.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0156 5.4237 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 5.0032 -1.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6243 4.6898 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.9180 -3.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.3840 -5.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 1.9724 -3.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.7533 -2.6476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9940 -0.2690 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6237 -0.6109 -3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 0.0784 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.8258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -0.0595 -1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 1.6343 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 1.7719 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8335 3.0451 1.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4934 3.0820 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 3.0930 2.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 4.2181 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 0.6810 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 0.3590 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 0.0500 2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8582 -7.7342 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 -6.6625 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -6.2982 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 -7.6858 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -5.6242 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -6.2126 4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -4.5514 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -4.0442 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -3.7606 5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 -2.4536 4.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8564 -2.7056 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3413 -4.0267 4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -2.4945 5.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 -1.1693 4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8792 -0.9530 5.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1922 -2.5514 4.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 -1.7732 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 0.4544 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1286 0.8971 5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2577 1.7074 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1715 3.0079 4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1969 1.7110 4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2398 3.4108 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2320 2.0347 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 3.1301 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.4988 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9805 5.0541 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 3.6155 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 5.5555 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 5.9093 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 3.4168 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 3.7112 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 5.4089 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 5.6914 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 3.2325 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 4.6866 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 2.8144 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 4.2492 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 3.3229 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 1.9055 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 2.5610 3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 1.3123 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 0.0419 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 1.1684 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -0.4085 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 0.7942 4.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -1.8758 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -1.5241 3.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -0.1847 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -2.1004 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -2.0147 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 -4.0563 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -3.4009 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -5.8500 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -7.0441 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -6.0747 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -5.4589 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -6.7176 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -1.7968 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -0.9093 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -1.3329 -3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -3.6797 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -3.8306 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 -2.6501 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 -2.6236 -4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -1.9220 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -3.6275 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 0.4119 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 2.4327 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 0.9268 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 1.4360 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 2.6866 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -0.9961 -6.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 0.3141 -7.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -1.3370 -6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 -0.2221 -7.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 1.1880 -6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.5634 -4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 1.9851 -7.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 4.5356 -5.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.7381 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 5.5101 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 4.7403 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 5.5979 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 6.3641 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 4.4587 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 6.0834 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 5.5142 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9279 3.7946 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 4.6505 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 2.2027 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 0.2233 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -1.2467 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 0.1495 -4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -0.8317 -4.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.5556 -3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2127 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9752 -0.5363 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.1415 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 2.2769 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 1.9268 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 3.8951 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 3.0372 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 2.1831 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 3.9505 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 4.1286 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 5.1652 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3966 4.2081 3.1272 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
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20 21 1 0 0 0 0
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22 23 1 0 0 0 0
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25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
31 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
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38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 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
58 60 1 0 0 0 0
60 61 1 0 0 0 0
57 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 1 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 2 0 0 0 0
69 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
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 26 1 0 0 0 0
53 49 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
18113 1 0 0 0 0
18114 1 0 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
20117 1 0 0 0 0
20118 1 0 0 0 0
21119 1 0 0 0 0
21120 1 0 0 0 0
22121 1 0 0 0 0
22122 1 0 0 0 0
23123 1 0 0 0 0
23124 1 0 0 0 0
24125 1 0 0 0 0
24126 1 0 0 0 0
25127 1 0 0 0 0
25128 1 0 0 0 0
26129 1 6 0 0 0
27130 1 0 0 0 0
27131 1 0 0 0 0
30132 1 0 0 0 0
31133 1 6 0 0 0
32134 1 1 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
34138 1 0 0 0 0
37139 1 0 0 0 0
38140 1 1 0 0 0
39141 1 6 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
41145 1 0 0 0 0
41146 1 0 0 0 0
41147 1 0 0 0 0
44148 1 0 0 0 0
45149 1 6 0 0 0
46150 1 0 0 0 0
46151 1 0 0 0 0
46152 1 0 0 0 0
50153 1 0 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
51156 1 0 0 0 0
52157 1 0 0 0 0
52158 1 0 0 0 0
53159 1 6 0 0 0
56160 1 0 0 0 0
57161 1 1 0 0 0
58162 1 6 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
59165 1 0 0 0 0
60166 1 0 0 0 0
60167 1 0 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
61170 1 0 0 0 0
64171 1 0 0 0 0
65172 1 6 0 0 0
66173 1 1 0 0 0
67174 1 0 0 0 0
67175 1 0 0 0 0
67176 1 0 0 0 0
68177 1 0 0 0 0
68178 1 0 0 0 0
68179 1 0 0 0 0
71180 1 0 0 0 0
72181 1 6 0 0 0
73182 1 6 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
76186 1 0 0 0 0
76187 1 0 0 0 0
76188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010726
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H109N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h20-21,41-48,50-54,69H,12-19,22-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73)/b21-20-/t43-,44-,45+,46+,47+,48+,50-,51-,52+,53-,54-/m0/s1
> <INCHI_KEY>
FDSYBTTXIDEREA-XWTMVZHXSA-N
> <FORMULA>
C61H109N7O11
> <MOLECULAR_WEIGHT>
1116.581
> <EXACT_MASS>
1115.818507358
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
126.46203370600654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6S,9S,12R,16S,19S,22S,27aR)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-9-[(1R)-1-methoxyethyl]-22-methyl-12-[(16Z)-pentacos-16-en-1-yl]-6,19-bis(propan-2-yl)-hexacosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-1,4,7,10,14,17,20,23-octone
> <ALOGPS_LOGP>
6.52
> <JCHEM_LOGP>
9.669688703666667
> <ALOGPS_LOGS>
-5.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.760831392299181
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.364414464821202
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370909893436643
> <JCHEM_POLAR_SURFACE_AREA>
250.66999999999996
> <JCHEM_REFRACTIVITY>
308.4704000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,12R,16S,19S,22S,27aR)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-6,19-diisopropyl-9-[(1R)-1-methoxyethyl]-22-methyl-12-[(16Z)-pentacos-16-en-1-yl]-octadecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-1,4,7,10,14,17,20,23-octone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010726 (Peptidolipin E)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-2.2693 -6.7690 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -6.6738 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -5.7606 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -4.4239 3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -3.4241 4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -3.1117 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 -2.0692 4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5640 -1.6002 4.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8199 -1.0569 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1312 0.1640 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 1.2198 4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 2.2254 3.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3255 2.8255 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 3.7065 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1228 4.3557 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 5.1556 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 4.1832 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 4.8773 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 4.0233 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 3.3932 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 2.5874 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 1.8378 3.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 0.7784 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 0.0428 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -1.0730 2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.7263 1.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5205 -2.0654 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -3.2366 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -3.9210 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -3.7510 1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -3.9545 -0.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2971 -5.4588 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7636 -5.9870 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -6.0014 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -3.5111 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -4.4363 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 -2.2690 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -1.4497 -1.7817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3501 -2.1682 -3.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4490 -3.1369 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.6499 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -0.4441 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.4068 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 0.4409 -2.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 1.4472 -3.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010726 (Peptidolipin E)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 -2.269 -6.769 2.716 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.736 -6.674 2.300 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.405 -5.761 3.315 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.716 -4.424 3.270 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.272 -3.424 4.215 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.741 -3.112 3.965 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.128 -2.069 4.977 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.564 -1.600 4.864 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.820 -1.057 3.531 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.131 0.164 3.212 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.268 1.220 4.247 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.164 2.225 3.926 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.325 2.825 2.565 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.080 3.707 2.350 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.123 4.356 1.017 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.869 5.156 0.664 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.692 4.183 0.619 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.434 4.877 0.225 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.240 4.023 0.112 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.601 3.393 1.279 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.386 2.587 2.228 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.522 1.838 3.271 0.00 0.00 C+0 HETATM 23 C UNK 0 0.315 0.778 2.618 0.00 0.00 C+0 HETATM 24 C UNK 0 1.194 0.043 3.594 0.00 0.00 C+0 HETATM 25 C UNK 0 1.965 -1.073 2.987 0.00 0.00 C+0 HETATM 26 C UNK 0 2.912 -0.726 1.864 0.00 0.00 C+0 HETATM 27 C UNK 0 3.521 -2.065 1.416 0.00 0.00 C+0 HETATM 28 C UNK 0 2.767 -3.237 1.832 0.00 0.00 C+0 HETATM 29 O UNK 0 3.242 -3.921 2.813 0.00 0.00 O+0 HETATM 30 N UNK 0 1.567 -3.751 1.315 0.00 0.00 N+0 HETATM 31 C UNK 0 1.240 -3.954 -0.107 0.00 0.00 C+0 HETATM 32 C UNK 0 1.297 -5.459 -0.280 0.00 0.00 C+0 HETATM 33 C UNK 0 0.764 -5.987 -1.554 0.00 0.00 C+0 HETATM 34 O UNK 0 2.523 -6.001 -0.009 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.163 -3.511 -0.275 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.048 -4.436 -0.082 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.669 -2.269 -0.601 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.540 -1.450 -1.782 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.350 -2.168 -3.073 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.449 -3.137 -3.434 0.00 0.00 C+0 HETATM 41 C UNK 0 1.035 -2.650 -3.358 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.643 -0.444 -1.866 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.421 -0.407 -0.837 0.00 0.00 O+0 HETATM 44 N UNK 0 -1.928 0.441 -2.904 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.063 1.447 -3.519 0.00 0.00 C+0 HETATM 46 C UNK 0 0.198 1.616 -2.783 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.987 1.249 -4.982 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.187 1.297 -5.498 0.00 0.00 O+0 HETATM 49 N UNK 0 0.088 1.034 -5.842 0.00 0.00 N+0 HETATM 50 C UNK 0 0.309 -0.076 -6.793 0.00 0.00 C+0 HETATM 51 C UNK 0 1.797 -0.358 -6.714 0.00 0.00 C+0 HETATM 52 C UNK 0 2.378 0.789 -5.883 0.00 0.00 C+0 HETATM 53 C UNK 0 1.266 1.807 -6.102 0.00 0.00 C+0 HETATM 54 C UNK 0 1.454 3.090 -5.476 0.00 0.00 C+0 HETATM 55 O UNK 0 0.358 3.781 -5.426 0.00 0.00 O+0 HETATM 56 N UNK 0 2.582 3.710 -4.931 0.00 0.00 N+0 HETATM 57 C UNK 0 3.315 3.476 -3.687 0.00 0.00 C+0 HETATM 58 C UNK 0 3.399 4.851 -3.058 0.00 0.00 C+0 HETATM 59 C UNK 0 2.016 5.424 -2.806 0.00 0.00 C+0 HETATM 60 C UNK 0 4.174 5.003 -1.819 0.00 0.00 C+0 HETATM 61 C UNK 0 5.624 4.690 -1.842 0.00 0.00 C+0 HETATM 62 C UNK 0 4.666 2.918 -3.990 0.00 0.00 C+0 HETATM 63 O UNK 0 5.173 3.384 -5.075 0.00 0.00 O+0 HETATM 64 N UNK 0 5.368 1.972 -3.207 0.00 0.00 N+0 HETATM 65 C UNK 0 4.891 0.753 -2.648 0.00 0.00 C+0 HETATM 66 C UNK 0 5.994 -0.269 -2.482 0.00 0.00 C+0 HETATM 67 C UNK 0 6.624 -0.611 -3.826 0.00 0.00 C+0 HETATM 68 C UNK 0 7.076 0.078 -1.535 0.00 0.00 C+0 HETATM 69 C UNK 0 4.045 0.826 -1.452 0.00 0.00 C+0 HETATM 70 O UNK 0 3.074 -0.060 -1.500 0.00 0.00 O+0 HETATM 71 N UNK 0 4.077 1.634 -0.314 0.00 0.00 N+0 HETATM 72 C UNK 0 5.045 1.772 0.732 0.00 0.00 C+0 HETATM 73 C UNK 0 4.833 3.045 1.566 0.00 0.00 C+0 HETATM 74 C UNK 0 3.493 3.082 2.233 0.00 0.00 C+0 HETATM 75 O UNK 0 5.813 3.093 2.558 0.00 0.00 O+0 HETATM 76 C UNK 0 6.605 4.218 2.338 0.00 0.00 C+0 HETATM 77 C UNK 0 5.021 0.681 1.752 0.00 0.00 C+0 HETATM 78 O UNK 0 6.221 0.359 2.119 0.00 0.00 O+0 HETATM 79 O UNK 0 3.986 0.050 2.290 0.00 0.00 O+0 HETATM 80 H UNK 0 -1.681 -5.918 2.284 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.858 -7.734 2.365 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.200 -6.662 3.830 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.823 -6.298 1.267 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.163 -7.686 2.348 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.465 -5.624 2.995 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.306 -6.213 4.305 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.614 -4.551 3.482 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.784 -4.044 2.205 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.148 -3.761 5.251 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.729 -2.454 4.110 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.856 -2.706 2.931 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.341 -4.027 4.126 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.932 -2.494 5.987 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.482 -1.169 4.893 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.879 -0.953 5.659 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.192 -2.551 4.927 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.738 -1.773 2.697 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.319 0.454 2.151 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.129 0.897 5.266 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.258 1.707 4.059 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.172 3.008 4.712 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.197 1.711 4.000 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.240 3.411 2.478 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.232 2.035 1.795 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.177 3.130 2.582 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.181 4.499 3.148 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.981 5.054 0.961 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.284 3.615 0.180 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.034 5.556 -0.348 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.721 5.909 1.438 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.962 3.417 -0.169 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.643 3.711 1.580 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.616 5.409 -0.759 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.266 5.691 0.996 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.414 3.232 -0.685 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.444 4.687 -0.403 0.00 0.00 H+0 HETATM 117 H UNK 0 0.314 2.814 0.899 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.069 4.249 1.839 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.004 3.323 2.845 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.065 1.906 1.726 0.00 0.00 H+0 HETATM 121 H UNK 0 0.044 2.561 3.853 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.277 1.312 3.925 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.446 0.042 2.192 0.00 0.00 H+0 HETATM 124 H UNK 0 0.824 1.168 1.755 0.00 0.00 H+0 HETATM 125 H UNK 0 0.528 -0.409 4.359 0.00 0.00 H+0 HETATM 126 H UNK 0 1.807 0.794 4.133 0.00 0.00 H+0 HETATM 127 H UNK 0 1.254 -1.876 2.701 0.00 0.00 H+0 HETATM 128 H UNK 0 2.582 -1.524 3.812 0.00 0.00 H+0 HETATM 129 H UNK 0 2.413 -0.185 1.052 0.00 0.00 H+0 HETATM 130 H UNK 0 4.536 -2.100 1.855 0.00 0.00 H+0 HETATM 131 H UNK 0 3.546 -2.015 0.306 0.00 0.00 H+0 HETATM 132 H UNK 0 0.765 -4.056 1.952 0.00 0.00 H+0 HETATM 133 H UNK 0 1.970 -3.401 -0.689 0.00 0.00 H+0 HETATM 134 H UNK 0 0.608 -5.850 0.536 0.00 0.00 H+0 HETATM 135 H UNK 0 0.439 -7.044 -1.375 0.00 0.00 H+0 HETATM 136 H UNK 0 1.563 -6.075 -2.348 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.130 -5.459 -1.951 0.00 0.00 H+0 HETATM 138 H UNK 0 2.535 -6.718 0.653 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.294 -1.797 0.160 0.00 0.00 H+0 HETATM 140 H UNK 0 0.449 -0.909 -1.604 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.494 -1.333 -3.859 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.874 -3.680 -2.577 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.006 -3.831 -4.204 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.304 -2.650 -3.955 0.00 0.00 H+0 HETATM 145 H UNK 0 1.273 -2.624 -4.451 0.00 0.00 H+0 HETATM 146 H UNK 0 1.723 -1.922 -2.869 0.00 0.00 H+0 HETATM 147 H UNK 0 1.307 -3.628 -2.981 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.906 0.412 -3.328 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.633 2.433 -3.403 0.00 0.00 H+0 HETATM 150 H UNK 0 1.005 0.927 -2.990 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.062 1.436 -1.689 0.00 0.00 H+0 HETATM 152 H UNK 0 0.489 2.687 -2.779 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.203 -0.996 -6.590 0.00 0.00 H+0 HETATM 154 H UNK 0 0.042 0.314 -7.815 0.00 0.00 H+0 HETATM 155 H UNK 0 2.046 -1.337 -6.313 0.00 0.00 H+0 HETATM 156 H UNK 0 2.227 -0.222 -7.745 0.00 0.00 H+0 HETATM 157 H UNK 0 3.300 1.188 -6.312 0.00 0.00 H+0 HETATM 158 H UNK 0 2.388 0.563 -4.826 0.00 0.00 H+0 HETATM 159 H UNK 0 1.351 1.985 -7.248 0.00 0.00 H+0 HETATM 160 H UNK 0 3.046 4.536 -5.475 0.00 0.00 H+0 HETATM 161 H UNK 0 2.848 2.738 -3.018 0.00 0.00 H+0 HETATM 162 H UNK 0 3.893 5.510 -3.840 0.00 0.00 H+0 HETATM 163 H UNK 0 1.500 4.740 -2.110 0.00 0.00 H+0 HETATM 164 H UNK 0 1.525 5.598 -3.761 0.00 0.00 H+0 HETATM 165 H UNK 0 2.174 6.364 -2.221 0.00 0.00 H+0 HETATM 166 H UNK 0 3.612 4.459 -1.019 0.00 0.00 H+0 HETATM 167 H UNK 0 4.099 6.083 -1.468 0.00 0.00 H+0 HETATM 168 H UNK 0 6.244 5.514 -1.355 0.00 0.00 H+0 HETATM 169 H UNK 0 5.928 3.795 -1.242 0.00 0.00 H+0 HETATM 170 H UNK 0 6.043 4.651 -2.868 0.00 0.00 H+0 HETATM 171 H UNK 0 6.383 2.203 -3.029 0.00 0.00 H+0 HETATM 172 H UNK 0 4.250 0.223 -3.476 0.00 0.00 H+0 HETATM 173 H UNK 0 5.542 -1.247 -2.138 0.00 0.00 H+0 HETATM 174 H UNK 0 7.370 0.150 -4.069 0.00 0.00 H+0 HETATM 175 H UNK 0 5.888 -0.832 -4.598 0.00 0.00 H+0 HETATM 176 H UNK 0 7.187 -1.556 -3.648 0.00 0.00 H+0 HETATM 177 H UNK 0 6.790 -0.213 -0.501 0.00 0.00 H+0 HETATM 178 H UNK 0 7.975 -0.536 -1.782 0.00 0.00 H+0 HETATM 179 H UNK 0 7.322 1.141 -1.599 0.00 0.00 H+0 HETATM 180 H UNK 0 3.219 2.277 -0.162 0.00 0.00 H+0 HETATM 181 H UNK 0 6.043 1.927 0.276 0.00 0.00 H+0 HETATM 182 H UNK 0 4.912 3.895 0.869 0.00 0.00 H+0 HETATM 183 H UNK 0 3.570 3.037 3.343 0.00 0.00 H+0 HETATM 184 H UNK 0 2.946 2.183 1.859 0.00 0.00 H+0 HETATM 185 H UNK 0 2.931 3.950 1.877 0.00 0.00 H+0 HETATM 186 H UNK 0 7.076 4.129 1.325 0.00 0.00 H+0 HETATM 187 H UNK 0 6.055 5.165 2.447 0.00 0.00 H+0 HETATM 188 H UNK 0 7.397 4.208 3.127 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 CONECT 10 9 11 98 CONECT 11 10 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 103 104 CONECT 14 13 15 105 106 CONECT 15 14 16 107 108 CONECT 16 15 17 109 110 CONECT 17 16 18 111 112 CONECT 18 17 19 113 114 CONECT 19 18 20 115 116 CONECT 20 19 21 117 118 CONECT 21 20 22 119 120 CONECT 22 21 23 121 122 CONECT 23 22 24 123 124 CONECT 24 23 25 125 126 CONECT 25 24 26 127 128 CONECT 26 25 27 79 129 CONECT 27 26 28 130 131 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 132 CONECT 31 30 32 35 133 CONECT 32 31 33 34 134 CONECT 33 32 135 136 137 CONECT 34 32 138 CONECT 35 31 36 37 CONECT 36 35 CONECT 37 35 38 139 CONECT 38 37 39 42 140 CONECT 39 38 40 41 141 CONECT 40 39 142 143 144 CONECT 41 39 145 146 147 CONECT 42 38 43 44 CONECT 43 42 CONECT 44 42 45 148 CONECT 45 44 46 47 149 CONECT 46 45 150 151 152 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 53 CONECT 50 49 51 153 154 CONECT 51 50 52 155 156 CONECT 52 51 53 157 158 CONECT 53 52 54 49 159 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 160 CONECT 57 56 58 62 161 CONECT 58 57 59 60 162 CONECT 59 58 163 164 165 CONECT 60 58 61 166 167 CONECT 61 60 168 169 170 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 171 CONECT 65 64 66 69 172 CONECT 66 65 67 68 173 CONECT 67 66 174 175 176 CONECT 68 66 177 178 179 CONECT 69 65 70 71 CONECT 70 69 CONECT 71 69 72 180 CONECT 72 71 73 77 181 CONECT 73 72 74 75 182 CONECT 74 73 183 184 185 CONECT 75 73 76 CONECT 76 75 186 187 188 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 26 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 17 CONECT 113 18 CONECT 114 18 CONECT 115 19 CONECT 116 19 CONECT 117 20 CONECT 118 20 CONECT 119 21 CONECT 120 21 CONECT 121 22 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 24 CONECT 126 24 CONECT 127 25 CONECT 128 25 CONECT 129 26 CONECT 130 27 CONECT 131 27 CONECT 132 30 CONECT 133 31 CONECT 134 32 CONECT 135 33 CONECT 136 33 CONECT 137 33 CONECT 138 34 CONECT 139 37 CONECT 140 38 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 40 CONECT 145 41 CONECT 146 41 CONECT 147 41 CONECT 148 44 CONECT 149 45 CONECT 150 46 CONECT 151 46 CONECT 152 46 CONECT 153 50 CONECT 154 50 CONECT 155 51 CONECT 156 51 CONECT 157 52 CONECT 158 52 CONECT 159 53 CONECT 160 56 CONECT 161 57 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 59 CONECT 166 60 CONECT 167 60 CONECT 168 61 CONECT 169 61 CONECT 170 61 CONECT 171 64 CONECT 172 65 CONECT 173 66 CONECT 174 67 CONECT 175 67 CONECT 176 67 CONECT 177 68 CONECT 178 68 CONECT 179 68 CONECT 180 71 CONECT 181 72 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 74 CONECT 186 76 CONECT 187 76 CONECT 188 76 MASTER 0 0 0 0 0 0 0 0 188 0 378 0 END SMILES for NP0010726 (Peptidolipin E)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0010726 (Peptidolipin E)InChI=1S/C61H109N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h20-21,41-48,50-54,69H,12-19,22-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73)/b21-20-/t43-,44-,45+,46+,47+,48+,50-,51-,52+,53-,54-/m0/s1 3D Structure for NP0010726 (Peptidolipin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H109N7O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1116.5810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1115.81851 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6S,9S,12R,16S,19S,22S,27aR)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-9-[(1R)-1-methoxyethyl]-22-methyl-12-[(16Z)-pentacos-16-en-1-yl]-6,19-bis(propan-2-yl)-hexacosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-1,4,7,10,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6S,9S,12R,16S,19S,22S,27aR)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-6,19-diisopropyl-9-[(1R)-1-methoxyethyl]-22-methyl-12-[(16Z)-pentacos-16-en-1-yl]-octadecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-1,4,7,10,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H109N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h20-21,41-48,50-54,69H,12-19,22-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73)/b21-20-/t43-,44-,45+,46+,47+,48+,50-,51-,52+,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FDSYBTTXIDEREA-XWTMVZHXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA002933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29214370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57409018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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