Showing NP-Card for Scytodecamide (NP0020876)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:13:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scytodecamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Scytodecamide is found in Scytonema sp. UIC 10036. Scytodecamide was first documented in 2020 (PMID: 31769581). Based on a literature review very few articles have been published on Scytodecamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020876 (Scytodecamide)
Mrv1652307042107543D
155155 0 0 0 0 999 V2000
-14.7331 3.2907 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4073 3.1422 -0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9676 1.8661 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4451 1.8258 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4050 1.5870 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6816 2.6477 2.0086 N 0 0 2 0 0 0 0 0 0 0 0 0
-14.9856 2.2230 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9872 1.1653 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1142 1.8253 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5893 0.0591 0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2009 -0.4218 0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0540 -1.4522 1.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2953 -0.8285 2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0047 -1.0152 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 -0.9147 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 -1.6818 -1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0428 -2.2499 -3.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6919 -2.2765 -3.7135 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7739 -2.0842 -2.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6317 -2.0144 -1.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8954 -1.0893 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 0.0829 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -1.6141 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 -0.8165 1.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2506 -1.1795 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -1.2016 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -2.4673 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -0.3121 0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -0.9166 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1243 -0.8913 -1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8711 -1.4884 -1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9120 -1.4506 -3.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 -2.9243 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -0.1253 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 1.0344 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.5271 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 0.2936 1.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7320 -0.0329 3.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2394 -1.3926 3.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5571 -1.4309 4.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -1.8010 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 0.5870 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 0.2250 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 1.2681 1.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 1.5456 0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1798 2.9260 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 0.4842 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -0.5399 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6878 0.6829 -1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 -0.2722 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5266 -0.7835 -2.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6396 0.2124 -3.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 0.1892 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2947 1.2993 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1542 -0.6217 -1.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5669 -0.4058 -1.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1844 0.4408 -2.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7570 1.8475 -2.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9786 2.7417 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5059 2.4565 -3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0041 -0.1212 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1085 -0.0549 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3764 0.0429 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8279 0.2961 1.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3985 1.6595 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8452 2.1987 2.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4773 2.3452 0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8622 -0.7296 1.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3207 -0.5211 3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3741 -2.1369 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4713 2.5218 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8133 3.1344 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1885 4.2885 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3217 3.2367 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8926 4.0019 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5625 1.0353 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8104 2.8677 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8418 1.4821 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7780 1.1159 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9564 0.6533 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4915 3.2242 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3509 2.7677 4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8103 1.1131 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0243 2.4897 3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3213 -0.4776 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5975 0.4242 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -1.8719 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7906 -2.2597 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8204 -1.3127 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4365 -3.2936 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7658 -1.6548 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5502 -1.4736 -4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5005 -3.2487 -4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 -1.1107 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0538 -2.9099 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5838 -3.0675 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3989 -2.5961 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 0.2345 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2165 -1.7292 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 -1.8401 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2416 -0.2535 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 0.6891 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.9432 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 0.1848 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 -1.4334 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 -0.8986 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -0.4871 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 -1.5643 -3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -2.3016 -3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -3.1308 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -3.2455 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -3.5892 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -1.4833 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 1.3307 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 0.6940 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 0.1311 3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -2.1943 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -2.4538 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 -0.8877 4.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 -0.8509 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -1.8340 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -2.8702 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -1.2436 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 1.5739 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 1.4960 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 3.5652 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 2.9758 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 3.4308 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 1.5747 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 -1.2006 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -1.1891 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1529 -1.6629 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8673 -0.1569 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8788 -1.5632 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0480 -1.4533 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0328 -0.0450 -3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2956 0.3935 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6800 1.8651 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8816 2.2922 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1795 3.5386 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9211 3.3319 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5674 2.1486 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4534 3.5549 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0258 2.1430 -4.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0627 -0.0217 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9412 0.2060 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7917 2.6584 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 2.1744 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7187 -0.5689 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0756 0.2875 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7357 -1.4667 3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4598 -0.2047 3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4168 -2.3290 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2472 -2.3340 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1330 -2.8284 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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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
50 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
20 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
6 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
20 96 1 1 0 0 0
23 97 1 0 0 0 0
24 98 1 1 0 0 0
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25100 1 0 0 0 0
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28102 1 0 0 0 0
29103 1 6 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 1 0 0 0
32107 1 0 0 0 0
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70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
M END
3D MOL for NP0020876 (Scytodecamide)
RDKit 3D
155155 0 0 0 0 0 0 0 0999 V2000
-14.7331 3.2907 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4073 3.1422 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9676 1.8661 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4451 1.8258 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4050 1.5870 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6816 2.6477 2.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9856 2.2230 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9872 1.1653 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1142 1.8253 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5893 0.0591 0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2009 -0.4218 0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0540 -1.4522 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2953 -0.8285 2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0047 -1.0152 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 -0.9147 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 -1.6818 -1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0428 -2.2499 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6919 -2.2765 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7739 -2.0842 -2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6317 -2.0144 -1.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8954 -1.0893 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 0.0829 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -1.6141 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 -0.8165 1.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2506 -1.1795 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -1.2016 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -2.4673 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -0.3121 0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -0.9166 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1243 -0.8913 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 -1.4884 -1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6788 -2.9243 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -0.1253 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 1.0344 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.5271 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 0.2936 1.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7320 -0.0329 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -1.3926 3.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5571 -1.4309 4.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -1.8010 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 0.5870 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 0.2250 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 1.2681 1.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 1.5456 0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1798 2.9260 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 0.4842 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -0.5399 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6878 0.6829 -1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 -0.2722 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5266 -0.7835 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6396 0.2124 -3.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 0.1892 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2947 1.2993 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1542 -0.6217 -1.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5669 -0.4058 -1.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1844 0.4408 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7570 1.8475 -2.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9786 2.7417 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0020876 (Scytodecamide)
Mrv1652307042107543D
155155 0 0 0 0 999 V2000
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
37 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
50 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
20 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
6 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
20 96 1 1 0 0 0
23 97 1 0 0 0 0
24 98 1 1 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 6 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 1 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
32109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
36113 1 0 0 0 0
37114 1 1 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
39117 1 1 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
44124 1 0 0 0 0
45125 1 6 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 1 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
52133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 6 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 6 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
63145 1 0 0 0 0
64146 1 1 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
68149 1 6 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020876
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
> <INCHI_KEY>
MWUJXBWFBABTFB-ICYBEGSVSA-N
> <FORMULA>
C47H85N11O12
> <MOLECULAR_WEIGHT>
996.262
> <EXACT_MASS>
995.637917221
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
110.25849443319333
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-{[(2S)-1-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-(methylamino)pentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamide
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
-1.6210092896666668
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.845838681523064
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.472889282307596
> <JCHEM_PKA_STRONGEST_BASIC>
8.924002514379234
> <JCHEM_POLAR_SURFACE_AREA>
348.6899999999999
> <JCHEM_REFRACTIVITY>
257.1602000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-{[(2S)-1-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-(methylamino)pentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020876 (Scytodecamide)
RDKit 3D
155155 0 0 0 0 0 0 0 0999 V2000
-14.7331 3.2907 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4073 3.1422 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9676 1.8661 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4451 1.8258 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4050 1.5870 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6816 2.6477 2.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9856 2.2230 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9872 1.1653 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1142 1.8253 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5893 0.0591 0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2009 -0.4218 0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0540 -1.4522 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2953 -0.8285 2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0047 -1.0152 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0534 -0.9147 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 -1.6818 -1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0428 -2.2499 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6919 -2.2765 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7739 -2.0842 -2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6317 -2.0144 -1.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8954 -1.0893 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 0.0829 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -1.6141 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 -0.8165 1.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2506 -1.1795 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -1.2016 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -2.4673 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -0.3121 0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -0.9166 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1243 -0.8913 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 -1.4884 -1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9120 -1.4506 -3.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 -2.9243 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -0.1253 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 1.0344 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.5271 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 0.2936 1.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7320 -0.0329 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -1.3926 3.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5571 -1.4309 4.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -1.8010 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 0.5870 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 0.2250 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 1.2681 1.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 1.5456 0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1798 2.9260 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 0.4842 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -0.5399 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6878 0.6829 -1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 -0.2722 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5266 -0.7835 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6396 0.2124 -3.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 0.1892 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2947 1.2993 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1542 -0.6217 -1.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5669 -0.4058 -1.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1844 0.4408 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7570 1.8475 -2.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9786 2.7417 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5059 2.4565 -3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0041 -0.1212 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1085 -0.0549 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3764 0.0429 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8279 0.2961 1.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3985 1.6595 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8452 2.1987 2.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4773 2.3452 0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8622 -0.7296 1.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3207 -0.5211 3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3741 -2.1369 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4713 2.5218 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8133 3.1344 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1885 4.2885 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3217 3.2367 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8926 4.0019 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5625 1.0353 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8104 2.8677 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8418 1.4821 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7780 1.1159 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9564 0.6533 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4915 3.2242 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3509 2.7677 4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8103 1.1131 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0243 2.4897 3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3213 -0.4776 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5975 0.4242 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -1.8719 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7906 -2.2597 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8204 -1.3127 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4365 -3.2936 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7658 -1.6548 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5502 -1.4736 -4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5005 -3.2487 -4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 -1.1107 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0538 -2.9099 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5838 -3.0675 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3989 -2.5961 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 0.2345 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2165 -1.7292 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 -1.8401 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2416 -0.2535 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 0.6891 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.9432 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 0.1848 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 -1.4334 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 -0.8986 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -0.4871 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 -1.5643 -3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -2.3016 -3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -3.1308 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -3.2455 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -3.5892 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -1.4833 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 1.3307 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 0.6940 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 0.1311 3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -2.1943 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -2.4538 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 -0.8877 4.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 -0.8509 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -1.8340 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -2.8702 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -1.2436 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 1.5739 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 1.4960 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 3.5652 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 2.9758 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 3.4308 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 1.5747 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 -1.2006 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -1.1891 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1529 -1.6629 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8673 -0.1569 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8788 -1.5632 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0480 -1.4533 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0328 -0.0450 -3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2956 0.3935 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6800 1.8651 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8816 2.2922 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1795 3.5386 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9211 3.3319 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5674 2.1486 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4534 3.5549 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0258 2.1430 -4.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0627 -0.0217 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9412 0.2060 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7917 2.6584 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 2.1744 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7187 -0.5689 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0756 0.2875 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7357 -1.4667 3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4598 -0.2047 3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4168 -2.3290 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2472 -2.3340 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1330 -2.8284 2.1226 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
5 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
14 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 2 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
29 34 1 0
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36 37 1 0
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39 40 1 0
39 41 1 0
37 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
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47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
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53 55 1 0
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56 57 1 0
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58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
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64 68 1 0
68 69 1 0
68 70 1 0
20 16 1 0
1 71 1 0
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1 73 1 0
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3 76 1 6
4 77 1 0
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5 80 1 1
6 81 1 0
7 82 1 0
7 83 1 0
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10 85 1 0
11 86 1 1
12 87 1 0
12 88 1 0
13 89 1 0
17 90 1 0
17 91 1 0
18 92 1 0
18 93 1 0
19 94 1 0
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20 96 1 1
23 97 1 0
24 98 1 1
25 99 1 0
25100 1 0
25101 1 0
28102 1 0
29103 1 6
30104 1 0
30105 1 0
31106 1 1
32107 1 0
32108 1 0
32109 1 0
33110 1 0
33111 1 0
33112 1 0
36113 1 0
37114 1 1
38115 1 0
38116 1 0
39117 1 1
40118 1 0
40119 1 0
40120 1 0
41121 1 0
41122 1 0
41123 1 0
44124 1 0
45125 1 6
46126 1 0
46127 1 0
46128 1 0
49129 1 0
50130 1 1
51131 1 0
51132 1 0
52133 1 0
55134 1 0
56135 1 6
57136 1 0
57137 1 0
58138 1 6
59139 1 0
59140 1 0
59141 1 0
60142 1 0
60143 1 0
60144 1 0
63145 1 0
64146 1 1
66147 1 0
66148 1 0
68149 1 6
69150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
70155 1 0
M END
PDB for NP0020876 (Scytodecamide)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 -14.733 3.291 -2.293 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.407 3.142 -0.841 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.968 1.866 -0.278 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.445 1.826 -0.379 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.405 1.587 1.103 0.00 0.00 C+0 HETATM 6 N UNK 0 -14.682 2.648 2.009 0.00 0.00 N+0 HETATM 7 C UNK 0 -14.986 2.223 3.343 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.987 1.165 1.024 0.00 0.00 C+0 HETATM 9 O UNK 0 -12.114 1.825 1.661 0.00 0.00 O+0 HETATM 10 N UNK 0 -12.589 0.059 0.265 0.00 0.00 N+0 HETATM 11 C UNK 0 -11.201 -0.422 0.142 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.054 -1.452 1.278 0.00 0.00 C+0 HETATM 13 O UNK 0 -11.295 -0.829 2.500 0.00 0.00 O+0 HETATM 14 C UNK 0 -11.005 -1.015 -1.165 0.00 0.00 C+0 HETATM 15 O UNK 0 -12.053 -0.915 -1.961 0.00 0.00 O+0 HETATM 16 N UNK 0 -9.915 -1.682 -1.741 0.00 0.00 N+0 HETATM 17 C UNK 0 -10.043 -2.250 -3.130 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.692 -2.276 -3.713 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.774 -2.084 -2.559 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.632 -2.014 -1.288 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.895 -1.089 -0.403 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.158 0.083 -0.122 0.00 0.00 O+0 HETATM 23 N UNK 0 -6.694 -1.614 0.236 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.885 -0.817 1.128 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.251 -1.180 2.559 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.480 -1.202 0.844 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.291 -2.467 0.698 0.00 0.00 O+0 HETATM 28 N UNK 0 -3.424 -0.312 0.725 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.102 -0.917 0.417 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.124 -0.891 -1.125 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.871 -1.488 -1.669 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.912 -1.451 -3.205 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.679 -2.924 -1.299 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.024 -0.125 0.995 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.325 1.034 1.423 0.00 0.00 O+0 HETATM 36 N UNK 0 0.314 -0.527 1.121 0.00 0.00 N+0 HETATM 37 C UNK 0 1.335 0.294 1.674 0.00 0.00 C+0 HETATM 38 C UNK 0 1.732 -0.033 3.065 0.00 0.00 C+0 HETATM 39 C UNK 0 2.239 -1.393 3.339 0.00 0.00 C+0 HETATM 40 C UNK 0 2.557 -1.431 4.846 0.00 0.00 C+0 HETATM 41 C UNK 0 3.488 -1.801 2.644 0.00 0.00 C+0 HETATM 42 C UNK 0 2.425 0.587 0.720 0.00 0.00 C+0 HETATM 43 O UNK 0 2.335 0.225 -0.505 0.00 0.00 O+0 HETATM 44 N UNK 0 3.629 1.268 1.045 0.00 0.00 N+0 HETATM 45 C UNK 0 4.642 1.546 0.046 0.00 0.00 C+0 HETATM 46 C UNK 0 5.180 2.926 0.186 0.00 0.00 C+0 HETATM 47 C UNK 0 5.660 0.484 -0.110 0.00 0.00 C+0 HETATM 48 O UNK 0 5.610 -0.540 0.585 0.00 0.00 O+0 HETATM 49 N UNK 0 6.688 0.683 -1.089 0.00 0.00 N+0 HETATM 50 C UNK 0 7.702 -0.272 -1.373 0.00 0.00 C+0 HETATM 51 C UNK 0 7.527 -0.784 -2.786 0.00 0.00 C+0 HETATM 52 O UNK 0 7.640 0.212 -3.724 0.00 0.00 O+0 HETATM 53 C UNK 0 9.099 0.189 -1.194 0.00 0.00 C+0 HETATM 54 O UNK 0 9.295 1.299 -0.679 0.00 0.00 O+0 HETATM 55 N UNK 0 10.154 -0.622 -1.603 0.00 0.00 N+0 HETATM 56 C UNK 0 11.567 -0.406 -1.518 0.00 0.00 C+0 HETATM 57 C UNK 0 12.184 0.441 -2.551 0.00 0.00 C+0 HETATM 58 C UNK 0 11.757 1.847 -2.684 0.00 0.00 C+0 HETATM 59 C UNK 0 11.979 2.742 -1.514 0.00 0.00 C+0 HETATM 60 C UNK 0 12.506 2.457 -3.881 0.00 0.00 C+0 HETATM 61 C UNK 0 12.004 -0.121 -0.109 0.00 0.00 C+0 HETATM 62 O UNK 0 11.108 -0.055 0.763 0.00 0.00 O+0 HETATM 63 N UNK 0 13.376 0.043 0.151 0.00 0.00 N+0 HETATM 64 C UNK 0 13.828 0.296 1.542 0.00 0.00 C+0 HETATM 65 C UNK 0 14.399 1.660 1.626 0.00 0.00 C+0 HETATM 66 N UNK 0 14.845 2.199 2.848 0.00 0.00 N+0 HETATM 67 O UNK 0 14.477 2.345 0.586 0.00 0.00 O+0 HETATM 68 C UNK 0 14.862 -0.730 1.902 0.00 0.00 C+0 HETATM 69 C UNK 0 15.321 -0.521 3.315 0.00 0.00 C+0 HETATM 70 C UNK 0 14.374 -2.137 1.687 0.00 0.00 C+0 HETATM 71 H UNK 0 -15.471 2.522 -2.592 0.00 0.00 H+0 HETATM 72 H UNK 0 -13.813 3.134 -2.918 0.00 0.00 H+0 HETATM 73 H UNK 0 -15.188 4.289 -2.533 0.00 0.00 H+0 HETATM 74 H UNK 0 -13.322 3.237 -0.678 0.00 0.00 H+0 HETATM 75 H UNK 0 -14.893 4.002 -0.271 0.00 0.00 H+0 HETATM 76 H UNK 0 -14.563 1.035 -0.941 0.00 0.00 H+0 HETATM 77 H UNK 0 -16.810 2.868 -0.574 0.00 0.00 H+0 HETATM 78 H UNK 0 -16.842 1.482 0.604 0.00 0.00 H+0 HETATM 79 H UNK 0 -16.778 1.116 -1.147 0.00 0.00 H+0 HETATM 80 H UNK 0 -14.956 0.653 1.448 0.00 0.00 H+0 HETATM 81 H UNK 0 -15.492 3.224 1.653 0.00 0.00 H+0 HETATM 82 H UNK 0 -14.351 2.768 4.111 0.00 0.00 H+0 HETATM 83 H UNK 0 -14.810 1.113 3.426 0.00 0.00 H+0 HETATM 84 H UNK 0 -16.024 2.490 3.586 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.321 -0.478 -0.262 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.598 0.424 0.432 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.047 -1.872 1.313 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.791 -2.260 1.155 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.820 -1.313 3.224 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.437 -3.294 -2.952 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.766 -1.655 -3.707 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.550 -1.474 -4.489 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.501 -3.249 -4.252 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.233 -1.111 -2.647 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.054 -2.910 -2.426 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.584 -3.067 -0.879 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.399 -2.596 0.058 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.040 0.235 1.001 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.216 -1.729 2.596 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.480 -1.840 3.029 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.242 -0.254 3.161 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.491 0.689 0.826 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.103 -1.943 0.759 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.196 0.185 -1.380 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.009 -1.433 -1.495 0.00 0.00 H+0 HETATM 106 H UNK 0 0.016 -0.899 -1.370 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.509 -0.487 -3.567 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.996 -1.564 -3.485 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.356 -2.302 -3.602 0.00 0.00 H+0 HETATM 110 H UNK 0 0.371 -3.131 -0.952 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.423 -3.245 -0.576 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.784 -3.589 -2.199 0.00 0.00 H+0 HETATM 113 H UNK 0 0.591 -1.483 0.808 0.00 0.00 H+0 HETATM 114 H UNK 0 0.817 1.331 1.786 0.00 0.00 H+0 HETATM 115 H UNK 0 2.485 0.694 3.445 0.00 0.00 H+0 HETATM 116 H UNK 0 0.846 0.131 3.748 0.00 0.00 H+0 HETATM 117 H UNK 0 1.468 -2.194 3.222 0.00 0.00 H+0 HETATM 118 H UNK 0 2.728 -2.454 5.209 0.00 0.00 H+0 HETATM 119 H UNK 0 3.539 -0.888 4.937 0.00 0.00 H+0 HETATM 120 H UNK 0 1.820 -0.851 5.414 0.00 0.00 H+0 HETATM 121 H UNK 0 3.410 -1.834 1.549 0.00 0.00 H+0 HETATM 122 H UNK 0 3.688 -2.870 2.948 0.00 0.00 H+0 HETATM 123 H UNK 0 4.358 -1.244 3.040 0.00 0.00 H+0 HETATM 124 H UNK 0 3.785 1.574 2.026 0.00 0.00 H+0 HETATM 125 H UNK 0 4.082 1.496 -0.962 0.00 0.00 H+0 HETATM 126 H UNK 0 4.529 3.565 0.823 0.00 0.00 H+0 HETATM 127 H UNK 0 6.241 2.976 0.512 0.00 0.00 H+0 HETATM 128 H UNK 0 5.152 3.431 -0.827 0.00 0.00 H+0 HETATM 129 H UNK 0 6.702 1.575 -1.631 0.00 0.00 H+0 HETATM 130 H UNK 0 7.528 -1.201 -0.733 0.00 0.00 H+0 HETATM 131 H UNK 0 6.464 -1.189 -2.881 0.00 0.00 H+0 HETATM 132 H UNK 0 8.153 -1.663 -3.011 0.00 0.00 H+0 HETATM 133 H UNK 0 7.867 -0.157 -4.617 0.00 0.00 H+0 HETATM 134 H UNK 0 9.879 -1.563 -2.051 0.00 0.00 H+0 HETATM 135 H UNK 0 12.048 -1.453 -1.670 0.00 0.00 H+0 HETATM 136 H UNK 0 12.033 -0.045 -3.555 0.00 0.00 H+0 HETATM 137 H UNK 0 13.296 0.394 -2.416 0.00 0.00 H+0 HETATM 138 H UNK 0 10.680 1.865 -3.026 0.00 0.00 H+0 HETATM 139 H UNK 0 11.882 2.292 -0.525 0.00 0.00 H+0 HETATM 140 H UNK 0 11.180 3.539 -1.562 0.00 0.00 H+0 HETATM 141 H UNK 0 12.921 3.332 -1.651 0.00 0.00 H+0 HETATM 142 H UNK 0 13.567 2.149 -3.832 0.00 0.00 H+0 HETATM 143 H UNK 0 12.453 3.555 -3.780 0.00 0.00 H+0 HETATM 144 H UNK 0 12.026 2.143 -4.831 0.00 0.00 H+0 HETATM 145 H UNK 0 14.063 -0.022 -0.614 0.00 0.00 H+0 HETATM 146 H UNK 0 12.941 0.206 2.202 0.00 0.00 H+0 HETATM 147 H UNK 0 15.792 2.658 2.837 0.00 0.00 H+0 HETATM 148 H UNK 0 14.329 2.174 3.732 0.00 0.00 H+0 HETATM 149 H UNK 0 15.719 -0.569 1.196 0.00 0.00 H+0 HETATM 150 H UNK 0 16.076 0.288 3.357 0.00 0.00 H+0 HETATM 151 H UNK 0 15.736 -1.467 3.744 0.00 0.00 H+0 HETATM 152 H UNK 0 14.460 -0.205 3.918 0.00 0.00 H+0 HETATM 153 H UNK 0 13.417 -2.329 2.231 0.00 0.00 H+0 HETATM 154 H UNK 0 14.247 -2.334 0.600 0.00 0.00 H+0 HETATM 155 H UNK 0 15.133 -2.828 2.123 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 8 80 CONECT 6 5 7 81 CONECT 7 6 82 83 84 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 85 CONECT 11 10 12 14 86 CONECT 12 11 13 87 88 CONECT 13 12 89 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 20 CONECT 17 16 18 90 91 CONECT 18 17 19 92 93 CONECT 19 18 20 94 95 CONECT 20 19 21 16 96 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 97 CONECT 24 23 25 26 98 CONECT 25 24 99 100 101 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 102 CONECT 29 28 30 34 103 CONECT 30 29 31 104 105 CONECT 31 30 32 33 106 CONECT 32 31 107 108 109 CONECT 33 31 110 111 112 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 113 CONECT 37 36 38 42 114 CONECT 38 37 39 115 116 CONECT 39 38 40 41 117 CONECT 40 39 118 119 120 CONECT 41 39 121 122 123 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 124 CONECT 45 44 46 47 125 CONECT 46 45 126 127 128 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 129 CONECT 50 49 51 53 130 CONECT 51 50 52 131 132 CONECT 52 51 133 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 134 CONECT 56 55 57 61 135 CONECT 57 56 58 136 137 CONECT 58 57 59 60 138 CONECT 59 58 139 140 141 CONECT 60 58 142 143 144 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 145 CONECT 64 63 65 68 146 CONECT 65 64 66 67 CONECT 66 65 147 148 CONECT 67 65 CONECT 68 64 69 70 149 CONECT 69 68 150 151 152 CONECT 70 68 153 154 155 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 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 20 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 25 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 32 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 33 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 40 CONECT 121 41 CONECT 122 41 CONECT 123 41 CONECT 124 44 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 46 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 51 CONECT 133 52 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 60 CONECT 144 60 CONECT 145 63 CONECT 146 64 CONECT 147 66 CONECT 148 66 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 70 MASTER 0 0 0 0 0 0 0 0 155 0 310 0 END SMILES for NP0020876 (Scytodecamide)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0020876 (Scytodecamide)InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1 3D Structure for NP0020876 (Scytodecamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H85N11O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 996.2620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 995.63792 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-{[(2S)-1-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-(methylamino)pentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-{[(2S)-1-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-(methylamino)pentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWUJXBWFBABTFB-ICYBEGSVSA-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 | NPA025827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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