Showing NP-Card for Pteratide IV (NP0006600)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:34:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pteratide IV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-5,14-dihydroxy-6,7,9,10,16,19-hexamethyl-2,8,11,17-tetraoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Pteratide IV is found in Pterula sp. Based on a literature review very few articles have been published on (2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-5,14-dihydroxy-6,7,9,10,16,19-hexamethyl-2,8,11,17-tetraoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006600 (Pteratide IV)
Mrv1652307012119063D
148150 0 0 0 0 999 V2000
2.6766 1.0535 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.5312 -2.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0796 2.0490 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5685 2.4690 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 1.4133 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1655 1.1129 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 0.1371 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.8068 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 1.4469 0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1429 1.0400 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 1.8219 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.0158 -1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.4188 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -1.3558 -1.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -1.7719 -0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4377 -3.2262 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -4.1515 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -5.4746 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -5.8923 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.9701 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -3.6445 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -2.3480 -2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -3.5127 -2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -2.3138 -2.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3588 -2.1628 -1.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8855 -3.5204 -0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8709 -4.2391 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -4.3762 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.2070 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -1.0403 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.4242 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -0.0474 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 -0.0269 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5482 -1.0988 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1204 1.2454 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 1.3618 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9540 2.3312 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 2.9142 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 3.0108 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6527 4.2959 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 3.3507 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 2.9104 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 4.1697 2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 4.2056 2.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7431 5.1901 3.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3112 6.5673 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 4.6880 4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 2.8683 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 2.2925 3.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 2.3310 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 2.6907 0.8430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8796 3.7788 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.3427 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 0.6468 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.9059 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -1.0386 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -2.1182 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0899 -2.2574 2.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5851 -3.7539 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -2.2661 3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 -2.8995 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -4.1303 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -2.6997 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0596 -3.6453 -2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9066 -1.6955 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -1.8497 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9602 -0.9097 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9155 0.2271 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8874 0.4163 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -0.5633 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.3296 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 0.6812 -3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 1.9646 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 0.8675 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 2.4311 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 3.0936 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 1.8144 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 2.4359 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 3.4953 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 2.2659 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.6036 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 0.6558 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -0.4264 -3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5494 1.1498 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 0.8311 -3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -1.4075 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -1.2888 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -1.5999 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 -3.8195 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 -6.2401 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -6.9178 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -5.2636 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -2.9350 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 -2.4547 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -1.8355 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7415 -3.2918 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 -3.5798 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -5.0113 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 -4.7625 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 -4.1061 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -5.4430 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 -4.3666 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 0.6219 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 -0.9810 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6249 0.3723 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 -0.0042 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5720 -1.6985 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4841 -1.6979 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5602 -0.6236 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 3.9502 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9522 2.9487 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 2.2377 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 2.4603 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 5.1961 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 4.3123 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 4.3358 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 4.7338 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 4.5852 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 5.1417 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 7.2400 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 7.0177 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 6.5057 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.0444 4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 5.5964 5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 4.1766 4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 2.9857 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 3.4398 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 4.6977 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 4.0781 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 0.3388 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 1.7633 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 0.3012 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -2.7706 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -1.7055 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 -4.3734 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 -3.8784 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1121 -3.9511 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -3.2538 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -2.0737 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -1.5377 4.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 -5.0335 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -4.0668 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 -4.0741 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0575 -2.7371 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8114 -1.0385 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7035 0.9719 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8080 1.2933 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 -0.3302 0.2668 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 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
44 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
5 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
57 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
51 9 1 0 0 0 0
70 65 1 0 0 0 0
21 16 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 6 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 1 0 0 0
8 81 1 0 0 0 0
9 82 1 1 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 6 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
17 89 1 0 0 0 0
18 90 1 0 0 0 0
19 91 1 0 0 0 0
20 92 1 0 0 0 0
21 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 6 0 0 0
26 96 1 1 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 6 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 1 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 6 0 0 0
45119 1 6 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
51126 1 1 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 0 0 0 0
M END
3D MOL for NP0006600 (Pteratide IV)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
2.6766 1.0535 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.5312 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 2.0490 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5685 2.4690 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 1.4133 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1655 1.1129 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 0.1371 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.8068 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 1.4469 0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1429 1.0400 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 1.8219 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.0158 -1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.4188 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -1.3558 -1.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -1.7719 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -3.2262 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -4.1515 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -5.4746 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -5.8923 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.9701 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -3.6445 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -2.3480 -2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -3.5127 -2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -2.3138 -2.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3588 -2.1628 -1.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8855 -3.5204 -0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8709 -4.2391 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -4.3762 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.2070 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -1.0403 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.4242 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -0.0474 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 -0.0269 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5482 -1.0988 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1204 1.2454 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 1.3618 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9540 2.3312 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 2.9142 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 3.0108 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6527 4.2959 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 3.3507 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 2.9104 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 4.1697 2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 4.2056 2.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7431 5.1901 3.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3112 6.5673 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 4.6880 4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 2.8683 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 2.2925 3.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 2.3310 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 2.6907 0.8430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8796 3.7788 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.3427 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 0.6468 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.9059 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -1.0386 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -2.1182 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0899 -2.2574 2.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
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69147 1 0
70148 1 0
M END
3D SDF for NP0006600 (Pteratide IV)
Mrv1652307012119063D
148150 0 0 0 0 999 V2000
2.6766 1.0535 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.5312 -2.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6008 1.4133 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1655 1.1129 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 0.1371 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.8874 0.4163 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1496 0.3296 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
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43 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
44 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
5 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
57 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
51 9 1 0 0 0 0
70 65 1 0 0 0 0
21 16 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 6 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 1 0 0 0
8 81 1 0 0 0 0
9 82 1 1 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 6 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
17 89 1 0 0 0 0
18 90 1 0 0 0 0
19 91 1 0 0 0 0
20 92 1 0 0 0 0
21 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 6 0 0 0
26 96 1 1 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 6 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 1 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 6 0 0 0
45119 1 6 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
51126 1 1 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006600
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H78N8O10/c1-17-32(8)43(60(16)51(68)42(31(6)7)59(15)48(65)37-26-22-19-23-27-37)46(63)55-41-35(11)70-52(69)40(30(4)5)54-44(61)33(9)56(12)47(64)34(10)57(13)49(66)39(29(2)3)53-45(62)38(58(14)50(41)67)28-36-24-20-18-21-25-36/h18-27,29-35,38-43H,17,28H2,1-16H3,(H,53,62)(H,54,61)(H,55,63)/t32-,33-,34-,35+,38-,39-,40-,41-,42-,43-/m0/s1
> <INCHI_KEY>
OJPMNLJZJIAKSU-FNOQMQAJSA-N
> <FORMULA>
C52H78N8O10
> <MOLECULAR_WEIGHT>
975.242
> <EXACT_MASS>
974.584090744
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
106.17089828846863
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-6,7,9,10,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanamide
> <ALOGPS_LOGP>
4.64
> <JCHEM_LOGP>
4.142069174333331
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.060793255482947
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607503120878064
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2245069547554621
> <JCHEM_POLAR_SURFACE_AREA>
215.15
> <JCHEM_REFRACTIVITY>
263.8496000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-3,12-diisopropyl-6,7,9,10,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006600 (Pteratide IV)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
2.6766 1.0535 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.5312 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 2.0490 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5685 2.4690 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 1.4133 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1655 1.1129 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 0.1371 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.8068 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 1.4469 0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1429 1.0400 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 1.8219 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.0158 -1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.4188 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -1.3558 -1.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -1.7719 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -3.2262 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -4.1515 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -5.4746 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -5.8923 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.9701 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -3.6445 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -2.3480 -2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -3.5127 -2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -2.3138 -2.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3588 -2.1628 -1.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8855 -3.5204 -0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8709 -4.2391 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -4.3762 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.2070 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -1.0403 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.4242 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -0.0474 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 -0.0269 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5482 -1.0988 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1204 1.2454 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 1.3618 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9540 2.3312 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 2.9142 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 3.0108 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6527 4.2959 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 3.3507 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 2.9104 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 4.1697 2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 4.2056 2.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7431 5.1901 3.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3112 6.5673 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 4.6880 4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 2.8683 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 2.2925 3.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 2.3310 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 2.6907 0.8430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8796 3.7788 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.3427 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 0.6468 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.9059 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -1.0386 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -2.1182 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0899 -2.2574 2.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5851 -3.7539 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -2.2661 3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 -2.8995 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -4.1303 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -2.6997 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0596 -3.6453 -2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9066 -1.6955 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -1.8497 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9602 -0.9097 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9155 0.2271 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8874 0.4163 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -0.5633 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.3296 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 0.6812 -3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 1.9646 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 0.8675 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 2.4311 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 3.0936 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 1.8144 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 2.4359 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 3.4953 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 2.2659 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.6036 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 0.6558 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -0.4264 -3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5494 1.1498 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 0.8311 -3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -1.4075 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -1.2888 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -1.5999 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 -3.8195 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 -6.2401 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -6.9178 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -5.2636 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -2.9350 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 -2.4547 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -1.8355 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7415 -3.2918 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 -3.5798 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -5.0113 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 -4.7625 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 -4.1061 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -5.4430 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 -4.3666 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 0.6219 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 -0.9810 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6249 0.3723 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 -0.0042 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5720 -1.6985 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4841 -1.6979 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5602 -0.6236 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 3.9502 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9522 2.9487 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 2.2377 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 2.4603 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 5.1961 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 4.3123 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 4.3358 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 4.7338 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 4.5852 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 5.1417 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 7.2400 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 7.0177 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 6.5057 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 4.0444 4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 5.5964 5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 4.1766 4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 2.9857 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 3.4398 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 4.6977 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 4.0781 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 0.3388 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 1.7633 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 0.3012 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -2.7706 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -1.7055 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 -4.3734 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 -3.8784 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1121 -3.9511 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -3.2538 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -2.0737 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -1.5377 4.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 -5.0335 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -4.0668 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 -4.0741 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0575 -2.7371 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8114 -1.0385 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7035 0.9719 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8080 1.2933 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 -0.3302 0.2668 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
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
14 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
5 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
57 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
51 9 1 0
70 65 1 0
21 16 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 6
4 77 1 0
4 78 1 0
4 79 1 0
5 80 1 1
8 81 1 0
9 82 1 1
13 83 1 0
13 84 1 0
13 85 1 0
14 86 1 6
15 87 1 0
15 88 1 0
17 89 1 0
18 90 1 0
19 91 1 0
20 92 1 0
21 93 1 0
24 94 1 0
25 95 1 6
26 96 1 1
27 97 1 0
27 98 1 0
27 99 1 0
28100 1 0
28101 1 0
28102 1 0
32103 1 0
32104 1 0
32105 1 0
33106 1 6
34107 1 0
34108 1 0
34109 1 0
38110 1 0
38111 1 0
38112 1 0
39113 1 1
40114 1 0
40115 1 0
40116 1 0
43117 1 0
44118 1 6
45119 1 6
46120 1 0
46121 1 0
46122 1 0
47123 1 0
47124 1 0
47125 1 0
51126 1 1
52127 1 0
52128 1 0
52129 1 0
54130 1 0
54131 1 0
54132 1 0
57133 1 1
58134 1 1
59135 1 0
59136 1 0
59137 1 0
60138 1 0
60139 1 0
60140 1 0
62141 1 0
62142 1 0
62143 1 0
66144 1 0
67145 1 0
68146 1 0
69147 1 0
70148 1 0
M END
PDB for NP0006600 (Pteratide IV)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 2.677 1.054 -2.748 0.00 0.00 C+0 HETATM 2 C UNK 0 3.962 1.531 -2.212 0.00 0.00 C+0 HETATM 3 C UNK 0 4.080 2.049 -0.855 0.00 0.00 C+0 HETATM 4 C UNK 0 5.569 2.469 -0.667 0.00 0.00 C+0 HETATM 5 C UNK 0 3.601 1.413 0.350 0.00 0.00 C+0 HETATM 6 C UNK 0 2.166 1.113 0.516 0.00 0.00 C+0 HETATM 7 O UNK 0 1.835 0.137 1.284 0.00 0.00 O+0 HETATM 8 N UNK 0 1.088 1.807 -0.097 0.00 0.00 N+0 HETATM 9 C UNK 0 -0.252 1.447 0.140 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.143 1.040 -0.914 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.188 1.822 -1.012 0.00 0.00 O+0 HETATM 12 N UNK 0 -1.173 0.016 -1.860 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.705 0.419 -3.196 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.798 -1.356 -1.814 0.00 0.00 C+0 HETATM 15 C UNK 0 0.099 -1.772 -0.698 0.00 0.00 C+0 HETATM 16 C UNK 0 0.438 -3.226 -0.719 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.214 -4.152 0.045 0.00 0.00 C+0 HETATM 18 C UNK 0 0.150 -5.475 -0.050 0.00 0.00 C+0 HETATM 19 C UNK 0 1.173 -5.892 -0.909 0.00 0.00 C+0 HETATM 20 C UNK 0 1.841 -4.970 -1.687 0.00 0.00 C+0 HETATM 21 C UNK 0 1.450 -3.644 -1.569 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.849 -2.348 -2.144 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.292 -3.513 -2.330 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.207 -2.314 -2.294 0.00 0.00 N+0 HETATM 25 C UNK 0 -4.359 -2.163 -1.469 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.886 -3.520 -0.953 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.871 -4.239 -0.124 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.369 -4.376 -2.092 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.345 -1.207 -0.374 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.278 -1.040 0.275 0.00 0.00 O+0 HETATM 31 N UNK 0 -5.469 -0.424 0.035 0.00 0.00 N+0 HETATM 32 C UNK 0 -5.628 -0.047 1.439 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.435 -0.027 -0.913 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.548 -1.099 -0.868 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.120 1.245 -0.766 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.101 1.362 -1.621 0.00 0.00 O+0 HETATM 37 N UNK 0 -6.954 2.331 0.069 0.00 0.00 N+0 HETATM 38 C UNK 0 -8.184 2.914 0.651 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.739 3.011 0.462 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.653 4.296 -0.356 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.847 3.351 1.930 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.803 2.910 2.618 0.00 0.00 O+0 HETATM 43 N UNK 0 -4.890 4.170 2.592 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.485 4.206 2.142 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.743 5.190 3.035 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.311 6.567 2.952 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.751 4.688 4.461 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.861 2.868 2.312 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.128 2.293 3.426 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.084 2.331 1.356 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.852 2.691 0.843 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.880 3.779 -0.176 0.00 0.00 C+0 HETATM 53 N UNK 0 4.370 0.343 0.972 0.00 0.00 N+0 HETATM 54 C UNK 0 4.942 0.647 2.269 0.00 0.00 C+0 HETATM 55 C UNK 0 4.569 -0.906 0.398 0.00 0.00 C+0 HETATM 56 O UNK 0 4.034 -1.039 -0.793 0.00 0.00 O+0 HETATM 57 C UNK 0 5.243 -2.118 0.818 0.00 0.00 C+0 HETATM 58 C UNK 0 6.090 -2.257 2.001 0.00 0.00 C+0 HETATM 59 C UNK 0 6.585 -3.754 1.948 0.00 0.00 C+0 HETATM 60 C UNK 0 5.291 -2.266 3.322 0.00 0.00 C+0 HETATM 61 N UNK 0 5.764 -2.900 -0.287 0.00 0.00 N+0 HETATM 62 C UNK 0 4.966 -4.130 -0.617 0.00 0.00 C+0 HETATM 63 C UNK 0 6.871 -2.700 -1.093 0.00 0.00 C+0 HETATM 64 O UNK 0 7.060 -3.645 -2.025 0.00 0.00 O+0 HETATM 65 C UNK 0 7.907 -1.696 -1.175 0.00 0.00 C+0 HETATM 66 C UNK 0 8.978 -1.850 -2.049 0.00 0.00 C+0 HETATM 67 C UNK 0 9.960 -0.910 -2.149 0.00 0.00 C+0 HETATM 68 C UNK 0 9.915 0.227 -1.379 0.00 0.00 C+0 HETATM 69 C UNK 0 8.887 0.416 -0.514 0.00 0.00 C+0 HETATM 70 C UNK 0 7.884 -0.563 -0.425 0.00 0.00 C+0 HETATM 71 H UNK 0 2.150 0.330 -2.149 0.00 0.00 H+0 HETATM 72 H UNK 0 2.744 0.681 -3.803 0.00 0.00 H+0 HETATM 73 H UNK 0 2.009 1.965 -2.860 0.00 0.00 H+0 HETATM 74 H UNK 0 4.854 0.868 -2.446 0.00 0.00 H+0 HETATM 75 H UNK 0 4.231 2.431 -2.906 0.00 0.00 H+0 HETATM 76 H UNK 0 3.575 3.094 -0.877 0.00 0.00 H+0 HETATM 77 H UNK 0 6.227 1.814 -1.264 0.00 0.00 H+0 HETATM 78 H UNK 0 5.831 2.436 0.398 0.00 0.00 H+0 HETATM 79 H UNK 0 5.743 3.495 -1.020 0.00 0.00 H+0 HETATM 80 H UNK 0 3.720 2.266 1.172 0.00 0.00 H+0 HETATM 81 H UNK 0 1.378 2.604 -0.712 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.300 0.656 0.945 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.152 -0.426 -3.731 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.549 1.150 -3.062 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.905 0.831 -3.825 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.020 -1.408 -2.709 0.00 0.00 H+0 HETATM 87 H UNK 0 1.104 -1.289 -0.824 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.324 -1.600 0.312 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.981 -3.820 0.699 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.328 -6.240 0.529 0.00 0.00 H+0 HETATM 91 H UNK 0 1.464 -6.918 -0.989 0.00 0.00 H+0 HETATM 92 H UNK 0 2.649 -5.264 -2.376 0.00 0.00 H+0 HETATM 93 H UNK 0 1.989 -2.935 -2.197 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.526 -2.455 -3.342 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.240 -1.835 -2.114 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.742 -3.292 -0.318 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.308 -3.580 0.553 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.342 -5.011 0.546 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.158 -4.763 -0.773 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.420 -4.106 -2.378 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.370 -5.443 -1.730 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.732 -4.367 -2.983 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.848 0.622 1.806 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.584 -0.981 2.077 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.625 0.372 1.630 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.011 -0.004 -1.968 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.572 -1.698 -1.798 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.484 -1.698 0.059 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.560 -0.624 -0.819 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.058 3.950 0.960 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.952 2.949 -0.182 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.649 2.238 1.395 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.818 2.460 0.270 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.643 5.196 0.262 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.715 4.312 -0.986 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.476 4.336 -1.097 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.218 4.734 3.401 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.489 4.585 1.117 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.671 5.142 2.683 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.724 7.240 2.298 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.385 7.018 3.957 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.366 6.506 2.555 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.891 4.044 4.678 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.676 5.596 5.120 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.691 4.177 4.731 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.081 2.986 1.599 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.357 3.440 -1.093 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.339 4.698 0.133 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.903 4.078 -0.490 0.00 0.00 H+0 HETATM 130 H UNK 0 5.988 0.339 2.390 0.00 0.00 H+0 HETATM 131 H UNK 0 4.971 1.763 2.449 0.00 0.00 H+0 HETATM 132 H UNK 0 4.243 0.301 3.067 0.00 0.00 H+0 HETATM 133 H UNK 0 4.282 -2.771 1.169 0.00 0.00 H+0 HETATM 134 H UNK 0 7.016 -1.706 2.091 0.00 0.00 H+0 HETATM 135 H UNK 0 5.671 -4.373 1.941 0.00 0.00 H+0 HETATM 136 H UNK 0 7.245 -3.878 1.081 0.00 0.00 H+0 HETATM 137 H UNK 0 7.112 -3.951 2.901 0.00 0.00 H+0 HETATM 138 H UNK 0 5.288 -3.254 3.807 0.00 0.00 H+0 HETATM 139 H UNK 0 4.230 -2.074 3.037 0.00 0.00 H+0 HETATM 140 H UNK 0 5.707 -1.538 4.026 0.00 0.00 H+0 HETATM 141 H UNK 0 5.516 -5.034 -0.376 0.00 0.00 H+0 HETATM 142 H UNK 0 4.659 -4.067 -1.681 0.00 0.00 H+0 HETATM 143 H UNK 0 4.047 -4.074 -0.022 0.00 0.00 H+0 HETATM 144 H UNK 0 9.057 -2.737 -2.682 0.00 0.00 H+0 HETATM 145 H UNK 0 10.811 -1.038 -2.845 0.00 0.00 H+0 HETATM 146 H UNK 0 10.704 0.972 -1.462 0.00 0.00 H+0 HETATM 147 H UNK 0 8.808 1.293 0.112 0.00 0.00 H+0 HETATM 148 H UNK 0 7.107 -0.330 0.267 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 5 76 CONECT 4 3 77 78 79 CONECT 5 3 6 53 80 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 81 CONECT 9 8 10 51 82 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 83 84 85 CONECT 14 12 15 22 86 CONECT 15 14 16 87 88 CONECT 16 15 17 21 CONECT 17 16 18 89 CONECT 18 17 19 90 CONECT 19 18 20 91 CONECT 20 19 21 92 CONECT 21 20 16 93 CONECT 22 14 23 24 CONECT 23 22 CONECT 24 22 25 94 CONECT 25 24 26 29 95 CONECT 26 25 27 28 96 CONECT 27 26 97 98 99 CONECT 28 26 100 101 102 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 103 104 105 CONECT 33 31 34 35 106 CONECT 34 33 107 108 109 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 110 111 112 CONECT 39 37 40 41 113 CONECT 40 39 114 115 116 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 117 CONECT 44 43 45 48 118 CONECT 45 44 46 47 119 CONECT 46 45 120 121 122 CONECT 47 45 123 124 125 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 9 126 CONECT 52 51 127 128 129 CONECT 53 5 54 55 CONECT 54 53 130 131 132 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 61 133 CONECT 58 57 59 60 134 CONECT 59 58 135 136 137 CONECT 60 58 138 139 140 CONECT 61 57 62 63 CONECT 62 61 141 142 143 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 144 CONECT 67 66 68 145 CONECT 68 67 69 146 CONECT 69 68 70 147 CONECT 70 69 65 148 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 4 CONECT 78 4 CONECT 79 4 CONECT 80 5 CONECT 81 8 CONECT 82 9 CONECT 83 13 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 17 CONECT 90 18 CONECT 91 19 CONECT 92 20 CONECT 93 21 CONECT 94 24 CONECT 95 25 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 28 CONECT 103 32 CONECT 104 32 CONECT 105 32 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 34 CONECT 110 38 CONECT 111 38 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 40 CONECT 117 43 CONECT 118 44 CONECT 119 45 CONECT 120 46 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 47 CONECT 125 47 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 52 CONECT 130 54 CONECT 131 54 CONECT 132 54 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 59 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 62 CONECT 142 62 CONECT 143 62 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 69 CONECT 148 70 MASTER 0 0 0 0 0 0 0 0 148 0 300 0 END SMILES for NP0006600 (Pteratide IV)[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0006600 (Pteratide IV)InChI=1S/C52H78N8O10/c1-17-32(8)43(60(16)51(68)42(31(6)7)59(15)48(65)37-26-22-19-23-27-37)46(63)55-41-35(11)70-52(69)40(30(4)5)54-44(61)33(9)56(12)47(64)34(10)57(13)49(66)39(29(2)3)53-45(62)38(58(14)50(41)67)28-36-24-20-18-21-25-36/h18-27,29-35,38-43H,17,28H2,1-16H3,(H,53,62)(H,54,61)(H,55,63)/t32-,33-,34-,35+,38-,39-,40-,41-,42-,43-/m0/s1 3D Structure for NP0006600 (Pteratide IV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H78N8O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 975.2420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 974.58409 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-6,7,9,10,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-3,12-diisopropyl-6,7,9,10,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H78N8O10/c1-17-32(8)43(60(16)51(68)42(31(6)7)59(15)48(65)37-26-22-19-23-27-37)46(63)55-41-35(11)70-52(69)40(30(4)5)54-44(61)33(9)56(12)47(64)34(10)57(13)49(66)39(29(2)3)53-45(62)38(58(14)50(41)67)28-36-24-20-18-21-25-36/h18-27,29-35,38-43H,17,28H2,1-16H3,(H,53,62)(H,54,61)(H,55,63)/t32-,33-,34-,35+,38-,39-,40-,41-,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OJPMNLJZJIAKSU-FNOQMQAJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011135 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10148318 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11974963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
