Showing NP-Card for Sarpeptin B (NP0020231)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:41:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020231 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sarpeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sarpeptin B is found in Streptomyces. Based on a literature review very few articles have been published on Sarpeptin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0020231 (Sarpeptin B)
Mrv1652307042107513D
128128 0 0 0 0 999 V2000
15.2756 -0.8266 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -0.9553 -2.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1627 -0.6575 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7184 0.7305 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -0.9009 0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2665 -0.7145 1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7771 0.6602 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5732 1.0039 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 0.0419 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 0.4027 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 -0.4563 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 0.1427 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4504 -1.8523 -0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -2.7347 -1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2337 -2.7171 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2459 -3.4902 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0545 -1.9252 0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -1.9963 1.6317 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6153 -1.6641 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -1.3394 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -1.7250 1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -1.4411 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3229 -0.3137 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 0.3441 2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 0.0683 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 1.2208 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1694 2.3840 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7214 3.7113 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 4.3513 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 5.6198 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1893 0.6339 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7920 1.3007 -2.8604 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.3965 1.7903 -4.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4776 -0.8343 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8833 -0.2981 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0895 -1.9886 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2384 -2.6174 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2597 -3.0056 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0415 -2.7896 -2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7234 -3.6578 0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8943 -2.9208 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8836 -4.0131 2.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7151 -5.2017 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 2.5153 1.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5938 3.0837 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 3.6127 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -2.6720 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.9133 -1.5827 -4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5241 0.1809 -3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2211 -1.0606 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.7800 -1.9653 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4242 -1.4168 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 1.4951 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3253 1.0470 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6305 0.7973 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8097 -1.2973 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 -1.3479 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2368 -1.9948 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2436 1.4194 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0501 2.4711 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 3.8327 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 6.0940 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 7.7045 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 6.2310 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.9094 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 2.7762 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 0.5963 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1498 1.2106 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 -0.9310 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2729 -0.1821 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6756 1.2587 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 0.5115 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0278 3.2631 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 2.0976 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5002 2.6772 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0153 2.6885 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 1.0224 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6594 1.9634 -4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3493 3.6625 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 3.6071 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6763 -2.3736 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -4.1504 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.5742 3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 5 1 0 0 0 0
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6 7 1 0 0 0 0
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9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
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15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
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
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 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
51 53 2 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
38 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
22 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
34 28 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
2 70 1 0 0 0 0
2 71 1 0 0 0 0
3 72 1 6 0 0 0
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6 78 1 0 0 0 0
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21 90 1 0 0 0 0
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60124 1 0 0 0 0
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62126 1 6 0 0 0
63127 1 0 0 0 0
66128 1 0 0 0 0
M END
3D MOL for NP0020231 (Sarpeptin B)
RDKit 3D
128128 0 0 0 0 0 0 0 0999 V2000
15.2756 -0.8266 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -0.9553 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1627 -0.6575 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7184 0.7305 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -0.9009 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2665 -0.7145 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7771 0.6602 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5732 1.0039 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 0.0419 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 0.4027 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 -0.4563 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 0.1427 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4504 -1.8523 -0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -2.7347 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -2.7171 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2459 -3.4902 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0545 -1.9252 0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -1.9963 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -1.6641 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -1.3394 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -1.7250 1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -1.4411 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3229 -0.3137 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 0.3441 2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 0.0683 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 1.2208 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1694 2.3840 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 3.7113 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 4.3513 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5352 6.3496 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5350 1.3655 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.7920 1.3007 -2.8604 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.8833 -0.2981 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2384 -2.6174 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2597 -3.0056 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5062 -3.6101 -0.7091 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2972 6.0940 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 7.7045 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 6.2310 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.9094 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 2.7762 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 0.5963 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1498 1.2106 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 -0.9310 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2729 -0.1821 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6756 1.2587 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 0.5115 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0278 3.2631 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 2.0976 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5002 2.6772 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0153 2.6885 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 1.0224 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6594 1.9634 -4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6986 -2.4050 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6580 -1.8049 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7695 -4.4692 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1790 -3.2433 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1025 -4.4362 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 -3.2598 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0944 -5.9226 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3649 2.2792 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3239 2.1848 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 3.6625 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 3.6071 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 4.1218 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -2.3736 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -4.1504 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.5742 3.7404 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 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
26 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
50 54 1 0
54 55 1 0
54 56 1 0
56 57 2 0
56 58 1 0
38 59 1 0
59 60 1 0
59 61 1 0
22 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
34 28 1 0
1 67 1 0
1 68 1 0
1 69 1 0
2 70 1 0
2 71 1 0
3 72 1 6
4 73 1 0
4 74 1 0
4 75 1 0
5 76 1 0
5 77 1 0
6 78 1 0
6 79 1 0
7 80 1 0
8 81 1 0
9 82 1 0
10 83 1 0
13 84 1 0
14 85 1 0
14 86 1 0
17 87 1 0
18 88 1 0
18 89 1 0
21 90 1 0
22 91 1 6
25 92 1 0
26 93 1 1
27 94 1 0
27 95 1 0
29 96 1 0
30 97 1 0
32 98 1 0
33 99 1 0
34100 1 0
37101 1 0
38102 1 1
41103 1 0
42104 1 6
43105 1 0
43106 1 0
44107 1 6
45108 1 0
45109 1 0
45110 1 0
46111 1 0
46112 1 0
46113 1 0
49114 1 0
50115 1 1
52116 1 0
52117 1 0
54118 1 6
55119 1 0
58120 1 0
59121 1 1
60122 1 0
60123 1 0
60124 1 0
61125 1 0
62126 1 6
63127 1 0
66128 1 0
M END
3D SDF for NP0020231 (Sarpeptin B)
Mrv1652307042107513D
128128 0 0 0 0 999 V2000
15.2756 -0.8266 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -0.9553 -2.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1627 -0.6575 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7184 0.7305 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -0.9009 0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2665 -0.7145 1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7771 0.6602 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5732 1.0039 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 0.0419 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 0.4027 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 -0.4563 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 0.1427 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4504 -1.8523 -0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -2.7347 -1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2337 -2.7171 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2459 -3.4902 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0545 -1.9252 0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -1.9963 1.6317 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6153 -1.6641 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -1.3394 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -1.7250 1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -1.4411 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3229 -0.3137 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 0.3441 2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 0.0683 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 1.2208 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1694 2.3840 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7214 3.7113 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 4.3513 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 5.6198 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 6.3496 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 7.6342 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.6818 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 4.4159 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 0.8975 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -0.3621 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 1.7520 1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 1.3655 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1893 0.6339 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4834 -0.0284 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 0.6146 0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2984 -0.1429 -0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8019 0.6018 -2.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7920 1.3007 -2.8604 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0353 2.3720 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3965 1.7903 -4.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4776 -0.8343 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8833 -0.2981 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0895 -1.9886 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2384 -2.6174 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2597 -3.0056 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5062 -3.6101 -0.7091 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0415 -2.7896 -2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7234 -3.6578 0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8943 -2.9208 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8007 -4.3018 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8836 -4.0131 2.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7151 -5.2017 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 2.5153 1.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5938 3.0837 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 3.6127 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -2.6720 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9818 -3.6000 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -3.2616 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -4.4428 2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -2.5886 2.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9133 -1.5827 -4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5241 0.1809 -3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2211 -1.0606 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2087 -0.2346 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7800 -1.9653 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4242 -1.4168 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 1.4951 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3253 1.0470 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6305 0.7973 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2410 -0.2052 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8200 -1.9389 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6435 -0.9193 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5000 -1.5027 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5056 1.4158 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 2.0839 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8071 -1.0012 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1897 1.4899 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3789 -2.2625 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 -3.7812 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1798 -2.5610 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8097 -1.2973 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 -1.3479 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 -3.0679 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 -1.9948 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -1.1878 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -0.4401 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 1.4194 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 2.1724 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 2.4711 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 3.8327 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 6.0940 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 7.7045 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 6.2310 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.9094 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 2.7762 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 0.5963 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1498 1.2106 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 -0.9310 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2729 -0.1821 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6756 1.2587 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 0.5115 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0278 3.2631 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 2.0976 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5002 2.6772 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0153 2.6885 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 1.0224 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6594 1.9634 -4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6986 -2.4050 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6580 -1.8049 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7695 -4.4692 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1790 -3.2433 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1025 -4.4362 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 -3.2598 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0944 -5.9226 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3649 2.2792 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3239 2.1848 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 3.6625 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 3.6071 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 4.1218 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -2.3736 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -4.1504 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.5742 3.7404 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 1 0 0 0 0
7 8 2 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
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
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 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
51 53 2 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
38 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
22 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
34 28 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
2 70 1 0 0 0 0
2 71 1 0 0 0 0
3 72 1 6 0 0 0
4 73 1 0 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
5 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 0 0 0 0
6 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
17 87 1 0 0 0 0
18 88 1 0 0 0 0
18 89 1 0 0 0 0
21 90 1 0 0 0 0
22 91 1 6 0 0 0
25 92 1 0 0 0 0
26 93 1 1 0 0 0
27 94 1 0 0 0 0
27 95 1 0 0 0 0
29 96 1 0 0 0 0
30 97 1 0 0 0 0
32 98 1 0 0 0 0
33 99 1 0 0 0 0
34100 1 0 0 0 0
37101 1 0 0 0 0
38102 1 1 0 0 0
41103 1 0 0 0 0
42104 1 6 0 0 0
43105 1 0 0 0 0
43106 1 0 0 0 0
44107 1 6 0 0 0
45108 1 0 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
46111 1 0 0 0 0
46112 1 0 0 0 0
46113 1 0 0 0 0
49114 1 0 0 0 0
50115 1 1 0 0 0
52116 1 0 0 0 0
52117 1 0 0 0 0
54118 1 6 0 0 0
55119 1 0 0 0 0
58120 1 0 0 0 0
59121 1 1 0 0 0
60122 1 0 0 0 0
60123 1 0 0 0 0
60124 1 0 0 0 0
61125 1 0 0 0 0
62126 1 6 0 0 0
63127 1 0 0 0 0
66128 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020231
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H62N8O16/c1-6-22(4)11-9-7-8-10-12-28(53)44-19-29(54)45-20-30(55)48-33(35(57)42(65)66)40(62)47-27(18-24-13-15-25(52)16-14-24)38(60)49-31(23(5)51)39(61)46-26(17-21(2)3)37(59)50-32(36(43)58)34(56)41(63)64/h7-8,10,12-16,21-23,26-27,31-35,51-52,56-57H,6,9,11,17-20H2,1-5H3,(H2,43,58)(H,44,53)(H,45,54)(H,46,61)(H,47,62)(H,48,55)(H,49,60)(H,50,59)(H,63,64)(H,65,66)/b8-7-,12-10+/t22-,23+,26+,27-,31-,32+,33-,34+,35+/m0/s1
> <INCHI_KEY>
FZUDENSOWQNVBO-BRWUTIDASA-N
> <FORMULA>
C42H62N8O16
> <MOLECULAR_WEIGHT>
934.998
> <EXACT_MASS>
934.428377948
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
96.5745170368216
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R,2R)-1-carbamoyl-2-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxy-3-(2-{2-[(2E,4Z,8S)-8-methyldeca-2,4-dienamido]acetamido}acetamido)propanoic acid
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
-2.9254168436666683
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.82581691340404
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2037104931532605
> <JCHEM_PKA_STRONGEST_BASIC>
-4.154691953985261
> <JCHEM_POLAR_SURFACE_AREA>
402.31000000000006
> <JCHEM_REFRACTIVITY>
231.1355000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R,2R)-1-carbamoyl-2-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxy-3-(2-{2-[(2E,4Z,8S)-8-methyldeca-2,4-dienamido]acetamido}acetamido)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020231 (Sarpeptin B)
RDKit 3D
128128 0 0 0 0 0 0 0 0999 V2000
15.2756 -0.8266 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -0.9553 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020231 (Sarpeptin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.276 -0.827 -3.560 0.00 0.00 C+0 HETATM 2 C UNK 0 15.479 -0.955 -2.079 0.00 0.00 C+0 HETATM 3 C UNK 0 14.163 -0.658 -1.321 0.00 0.00 C+0 HETATM 4 C UNK 0 13.718 0.731 -1.629 0.00 0.00 C+0 HETATM 5 C UNK 0 14.423 -0.901 0.120 0.00 0.00 C+0 HETATM 6 C UNK 0 13.267 -0.715 1.048 0.00 0.00 C+0 HETATM 7 C UNK 0 12.777 0.660 1.050 0.00 0.00 C+0 HETATM 8 C UNK 0 11.573 1.004 0.694 0.00 0.00 C+0 HETATM 9 C UNK 0 10.584 0.042 0.250 0.00 0.00 C+0 HETATM 10 C UNK 0 9.372 0.403 -0.109 0.00 0.00 C+0 HETATM 11 C UNK 0 8.301 -0.456 -0.570 0.00 0.00 C+0 HETATM 12 O UNK 0 7.220 0.143 -0.905 0.00 0.00 O+0 HETATM 13 N UNK 0 8.450 -1.852 -0.637 0.00 0.00 N+0 HETATM 14 C UNK 0 7.439 -2.735 -1.080 0.00 0.00 C+0 HETATM 15 C UNK 0 6.234 -2.717 -0.261 0.00 0.00 C+0 HETATM 16 O UNK 0 5.246 -3.490 -0.599 0.00 0.00 O+0 HETATM 17 N UNK 0 6.054 -1.925 0.881 0.00 0.00 N+0 HETATM 18 C UNK 0 4.810 -1.996 1.632 0.00 0.00 C+0 HETATM 19 C UNK 0 3.615 -1.664 0.807 0.00 0.00 C+0 HETATM 20 O UNK 0 3.773 -1.339 -0.390 0.00 0.00 O+0 HETATM 21 N UNK 0 2.298 -1.725 1.389 0.00 0.00 N+0 HETATM 22 C UNK 0 1.121 -1.441 0.660 0.00 0.00 C+0 HETATM 23 C UNK 0 0.323 -0.314 1.137 0.00 0.00 C+0 HETATM 24 O UNK 0 0.651 0.344 2.139 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.877 0.068 0.440 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.665 1.221 0.915 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.169 2.384 0.166 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.721 3.711 0.418 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.257 4.351 1.598 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.676 5.620 1.888 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.535 6.350 1.107 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.971 7.634 1.382 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.973 5.682 -0.054 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.572 4.416 -0.370 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.056 0.898 1.067 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.382 -0.362 1.075 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.165 1.752 1.217 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.535 1.365 1.423 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.189 0.634 0.343 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.483 -0.028 -0.482 0.00 0.00 O+0 HETATM 41 N UNK 0 -7.587 0.615 0.169 0.00 0.00 N+0 HETATM 42 C UNK 0 -8.298 -0.143 -0.838 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.802 0.602 -2.020 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.792 1.301 -2.860 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.035 2.372 -2.159 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.396 1.790 -4.173 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.478 -0.834 -0.168 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.883 -0.298 0.904 0.00 0.00 O+0 HETATM 49 N UNK 0 -10.089 -1.989 -0.685 0.00 0.00 N+0 HETATM 50 C UNK 0 -11.238 -2.617 -0.043 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.260 -3.006 -0.988 0.00 0.00 C+0 HETATM 52 N UNK 0 -13.506 -3.610 -0.709 0.00 0.00 N+0 HETATM 53 O UNK 0 -12.041 -2.790 -2.232 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.723 -3.658 0.906 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.894 -2.921 1.812 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.801 -4.302 1.709 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.884 -4.013 2.929 0.00 0.00 O+0 HETATM 58 O UNK 0 -12.715 -5.202 1.194 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.325 2.515 1.938 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.594 3.084 3.192 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.399 3.613 1.087 0.00 0.00 O+0 HETATM 62 C UNK 0 0.258 -2.672 0.483 0.00 0.00 C+0 HETATM 63 O UNK 0 0.982 -3.600 -0.269 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.083 -3.262 1.822 0.00 0.00 C+0 HETATM 65 O UNK 0 0.287 -4.443 2.033 0.00 0.00 O+0 HETATM 66 O UNK 0 -0.759 -2.589 2.798 0.00 0.00 O+0 HETATM 67 H UNK 0 15.913 -1.583 -4.101 0.00 0.00 H+0 HETATM 68 H UNK 0 15.524 0.181 -3.946 0.00 0.00 H+0 HETATM 69 H UNK 0 14.221 -1.061 -3.860 0.00 0.00 H+0 HETATM 70 H UNK 0 16.209 -0.235 -1.717 0.00 0.00 H+0 HETATM 71 H UNK 0 15.780 -1.965 -1.747 0.00 0.00 H+0 HETATM 72 H UNK 0 13.424 -1.417 -1.703 0.00 0.00 H+0 HETATM 73 H UNK 0 13.932 1.495 -0.890 0.00 0.00 H+0 HETATM 74 H UNK 0 14.325 1.047 -2.550 0.00 0.00 H+0 HETATM 75 H UNK 0 12.630 0.797 -1.913 0.00 0.00 H+0 HETATM 76 H UNK 0 15.241 -0.205 0.494 0.00 0.00 H+0 HETATM 77 H UNK 0 14.820 -1.939 0.300 0.00 0.00 H+0 HETATM 78 H UNK 0 13.643 -0.919 2.108 0.00 0.00 H+0 HETATM 79 H UNK 0 12.500 -1.503 0.883 0.00 0.00 H+0 HETATM 80 H UNK 0 13.506 1.416 1.399 0.00 0.00 H+0 HETATM 81 H UNK 0 11.317 2.084 0.744 0.00 0.00 H+0 HETATM 82 H UNK 0 10.807 -1.001 0.199 0.00 0.00 H+0 HETATM 83 H UNK 0 9.190 1.490 -0.034 0.00 0.00 H+0 HETATM 84 H UNK 0 9.379 -2.263 -0.333 0.00 0.00 H+0 HETATM 85 H UNK 0 7.882 -3.781 -1.031 0.00 0.00 H+0 HETATM 86 H UNK 0 7.180 -2.561 -2.181 0.00 0.00 H+0 HETATM 87 H UNK 0 6.810 -1.297 1.217 0.00 0.00 H+0 HETATM 88 H UNK 0 4.905 -1.348 2.511 0.00 0.00 H+0 HETATM 89 H UNK 0 4.647 -3.068 1.954 0.00 0.00 H+0 HETATM 90 H UNK 0 2.237 -1.995 2.385 0.00 0.00 H+0 HETATM 91 H UNK 0 1.456 -1.188 -0.396 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.192 -0.440 -0.376 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.244 1.419 2.006 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.114 2.172 -0.944 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.050 2.471 0.424 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.578 3.833 2.261 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.297 6.094 2.808 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.832 7.705 1.953 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.650 6.231 -0.698 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.926 3.909 -1.290 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.974 2.776 1.188 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.432 0.596 2.298 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.150 1.211 0.858 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.629 -0.931 -1.199 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.273 -0.182 -2.700 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.676 1.259 -1.771 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.044 0.511 -3.192 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.028 3.263 -2.874 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.967 2.098 -2.091 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.500 2.677 -1.204 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.015 2.688 -3.927 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.111 1.022 -4.536 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.659 1.963 -4.960 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.699 -2.405 -1.565 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.658 -1.805 0.631 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.770 -4.469 -1.233 0.00 0.00 H+0 HETATM 117 H UNK 0 -14.179 -3.243 -0.012 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.102 -4.436 0.481 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.974 -3.260 1.790 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.094 -5.923 1.812 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.365 2.279 2.254 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.324 2.185 3.789 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.349 3.663 3.737 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.684 3.607 2.911 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.242 4.122 1.276 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.676 -2.374 -0.001 0.00 0.00 H+0 HETATM 127 H UNK 0 1.476 -4.150 0.408 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.377 -2.574 3.740 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 1 3 70 71 CONECT 3 2 4 5 72 CONECT 4 3 73 74 75 CONECT 5 3 6 76 77 CONECT 6 5 7 78 79 CONECT 7 6 8 80 CONECT 8 7 9 81 CONECT 9 8 10 82 CONECT 10 9 11 83 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 84 CONECT 14 13 15 85 86 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 87 CONECT 18 17 19 88 89 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 90 CONECT 22 21 23 62 91 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 92 CONECT 26 25 27 35 93 CONECT 27 26 28 94 95 CONECT 28 27 29 34 CONECT 29 28 30 96 CONECT 30 29 31 97 CONECT 31 30 32 33 CONECT 32 31 98 CONECT 33 31 34 99 CONECT 34 33 28 100 CONECT 35 26 36 37 CONECT 36 35 CONECT 37 35 38 101 CONECT 38 37 39 59 102 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 103 CONECT 42 41 43 47 104 CONECT 43 42 44 105 106 CONECT 44 43 45 46 107 CONECT 45 44 108 109 110 CONECT 46 44 111 112 113 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 114 CONECT 50 49 51 54 115 CONECT 51 50 52 53 CONECT 52 51 116 117 CONECT 53 51 CONECT 54 50 55 56 118 CONECT 55 54 119 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 120 CONECT 59 38 60 61 121 CONECT 60 59 122 123 124 CONECT 61 59 125 CONECT 62 22 63 64 126 CONECT 63 62 127 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 128 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 2 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 5 CONECT 78 6 CONECT 79 6 CONECT 80 7 CONECT 81 8 CONECT 82 9 CONECT 83 10 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 17 CONECT 88 18 CONECT 89 18 CONECT 90 21 CONECT 91 22 CONECT 92 25 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 29 CONECT 97 30 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 37 CONECT 102 38 CONECT 103 41 CONECT 104 42 CONECT 105 43 CONECT 106 43 CONECT 107 44 CONECT 108 45 CONECT 109 45 CONECT 110 45 CONECT 111 46 CONECT 112 46 CONECT 113 46 CONECT 114 49 CONECT 115 50 CONECT 116 52 CONECT 117 52 CONECT 118 54 CONECT 119 55 CONECT 120 58 CONECT 121 59 CONECT 122 60 CONECT 123 60 CONECT 124 60 CONECT 125 61 CONECT 126 62 CONECT 127 63 CONECT 128 66 MASTER 0 0 0 0 0 0 0 0 128 0 256 0 END SMILES for NP0020231 (Sarpeptin B)[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[H] INCHI for NP0020231 (Sarpeptin B)InChI=1S/C42H62N8O16/c1-6-22(4)11-9-7-8-10-12-28(53)44-19-29(54)45-20-30(55)48-33(35(57)42(65)66)40(62)47-27(18-24-13-15-25(52)16-14-24)38(60)49-31(23(5)51)39(61)46-26(17-21(2)3)37(59)50-32(36(43)58)34(56)41(63)64/h7-8,10,12-16,21-23,26-27,31-35,51-52,56-57H,6,9,11,17-20H2,1-5H3,(H2,43,58)(H,44,53)(H,45,54)(H,46,61)(H,47,62)(H,48,55)(H,49,60)(H,50,59)(H,63,64)(H,65,66)/b8-7-,12-10+/t22-,23+,26+,27-,31-,32+,33-,34+,35+/m0/s1 3D Structure for NP0020231 (Sarpeptin B) | 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| Synonyms |
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| Chemical Formula | C42H62N8O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.9980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.42838 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-3-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R,2R)-1-carbamoyl-2-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxy-3-(2-{2-[(2E,4Z,8S)-8-methyldeca-2,4-dienamido]acetamido}acetamido)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-3-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R,2R)-1-carbamoyl-2-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxy-3-(2-{2-[(2E,4Z,8S)-8-methyldeca-2,4-dienamido]acetamido}acetamido)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC\C=C/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](C(O)C(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(O)C(O)=O)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H62N8O16/c1-6-22(4)11-9-7-8-10-12-28(53)44-19-29(54)45-20-30(55)48-33(35(57)42(65)66)40(62)47-27(18-24-13-15-25(52)16-14-24)38(60)49-31(23(5)51)39(61)46-26(17-21(2)3)37(59)50-32(36(43)58)34(56)41(63)64/h7-8,10,12-16,21-23,26-27,31-35,51-52,56-57H,6,9,11,17-20H2,1-5H3,(H2,43,58)(H,44,53)(H,45,54)(H,46,61)(H,47,62)(H,48,55)(H,49,60)(H,50,59)(H,63,64)(H,65,66)/b8-7-,12-10+/t22?,23-,26-,27+,31+,32-,33+,34?,35?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FZUDENSOWQNVBO-BRWUTIDASA-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 | NPA025300 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145721068 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
