Showing NP-Card for UCA-1064-B (NP0022922)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:04:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | UCA-1064-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Uca-1064-B is also known as uca1064-b. UCA-1064-B is found in Wallemia sebi. UCA-1064-B was first documented in 1993 (PMID: 8407596). Based on a literature review very few articles have been published on Uca-1064-B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0022922 (UCA-1064-B)
Mrv1652307042108123D
77 80 0 0 0 0 999 V2000
7.8156 1.0267 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 1.2082 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7138 2.0196 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.1259 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3567 -0.8961 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.0878 -0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6258 -1.2803 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1646 -1.3602 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8442 -2.8519 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.6387 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4969 -1.1968 1.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0897 -0.0339 2.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.1502 2.3098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.0063 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 0.2081 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.0895 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -0.8473 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8108 -1.4702 -0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0490 -0.3592 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1136 0.8584 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.2773 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1131 1.2594 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.9014 -1.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4335 -0.9316 -0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1191 0.3998 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6235 0.8024 -1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 1.4828 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9916 0.8508 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0975 1.7262 1.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1036 0.7582 2.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9957 0.0382 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 1.8644 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 1.0047 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 1.8015 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 2.9391 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 1.3929 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 2.3167 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -0.6911 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9426 -0.6332 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -1.9913 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 -0.6424 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 0.5322 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 0.7493 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -1.8577 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.7839 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.9554 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -3.4842 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -3.1607 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -3.1841 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 0.3982 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.5875 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.9551 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -0.4018 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 0.8384 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.6575 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -0.1970 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -1.8385 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -2.2529 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.5618 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 1.4354 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 0.5724 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 0.7076 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 1.6932 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 2.0854 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -0.9878 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -1.8256 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -1.5723 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -1.4538 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0254 0.2590 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 1.7969 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 2.3607 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 1.8747 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.0299 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.1905 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 2.4516 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 1.2452 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.1052 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
16 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
19 10 1 0 0 0 0
28 21 1 0 0 0 0
19 14 1 0 0 0 0
30 15 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 34 1 6 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 1 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 46 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 1 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 1 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 1 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
M END
3D MOL for NP0022922 (UCA-1064-B)
RDKit 3D
77 80 0 0 0 0 0 0 0 0999 V2000
7.8156 1.0267 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 1.2082 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7138 2.0196 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.1259 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3567 -0.8961 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.0878 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -1.2803 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -1.3602 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8442 -2.8519 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.6387 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4969 -1.1968 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -0.0339 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 0.1502 2.3098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.0063 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 0.2081 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.0895 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -0.8473 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -1.4702 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -0.3592 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1136 0.8584 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.2773 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1131 1.2594 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.9014 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4335 -0.9316 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 0.3998 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6235 0.8024 -1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 1.4828 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 0.8508 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0975 1.7262 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 0.7582 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9957 0.0382 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 1.8644 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 1.0047 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 1.8015 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 2.9391 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 1.3929 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 2.3167 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -0.6911 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9426 -0.6332 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -1.9913 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 -0.6424 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 0.5322 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 0.7493 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -1.8577 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.7839 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.9554 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -3.4842 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -3.1607 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -3.1841 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 0.3982 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.5875 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.9551 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -0.4018 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 0.8384 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.6575 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -0.1970 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -1.8385 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -2.2529 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.5618 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 1.4354 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 0.5724 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 0.7076 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 1.6932 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 2.0854 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -0.9878 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -1.8256 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -1.5723 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -1.4538 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0254 0.2590 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 1.7969 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 2.3607 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 1.8747 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.0299 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.1905 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 2.4516 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 1.2452 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.1052 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 6
16 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
19 10 1 0
28 21 1 0
19 14 1 0
30 15 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 34 1 6
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 1
5 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
7 44 1 0
7 45 1 0
8 46 1 6
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 1
11 51 1 0
11 52 1 0
12 53 1 0
12 54 1 0
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
20 59 1 0
20 60 1 0
20 61 1 0
22 62 1 0
22 63 1 0
22 64 1 0
23 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 1
26 70 1 0
27 71 1 0
27 72 1 0
28 73 1 1
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
M END
3D SDF for NP0022922 (UCA-1064-B)
Mrv1652307042108123D
77 80 0 0 0 0 999 V2000
7.8156 1.0267 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 1.2082 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7138 2.0196 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.1259 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3567 -0.8961 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.0878 -0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6258 -1.2803 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1646 -1.3602 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8442 -2.8519 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.6387 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4969 -1.1968 1.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0897 -0.0339 2.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 0.1502 2.3098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.0063 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 0.2081 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.0895 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -0.8473 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8108 -1.4702 -0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0490 -0.3592 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1136 0.8584 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.2773 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1131 1.2594 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.9014 -1.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4335 -0.9316 -0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1191 0.3998 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6235 0.8024 -1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 1.4828 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9916 0.8508 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0975 1.7262 1.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1036 0.7582 2.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9957 0.0382 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 1.8644 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 1.0047 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 1.8015 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 2.9391 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 1.3929 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 2.3167 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -0.6911 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9426 -0.6332 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -1.9913 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 -0.6424 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 0.5322 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 0.7493 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -1.8577 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.7839 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.9554 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -3.4842 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -3.1607 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -3.1841 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 0.3982 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.5875 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.9551 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -0.4018 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 0.8384 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.6575 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -0.1970 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -1.8385 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -2.2529 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.5618 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 1.4354 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 0.5724 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 0.7076 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 1.6932 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 2.0854 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -0.9878 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -1.8256 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -1.5723 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -1.4538 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0254 0.2590 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 1.7969 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 2.3607 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 1.8747 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.0299 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.1905 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 2.4516 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 1.2452 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.1052 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
16 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
19 10 1 0 0 0 0
28 21 1 0 0 0 0
19 14 1 0 0 0 0
30 15 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 34 1 6 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 1 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 46 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 1 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 1 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 1 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022922
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C4=NC([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18-22,24,30H,7-17H2,1-6H3/t19-,20-,21+,22+,24+,27+,28-/m1/s1
> <INCHI_KEY>
LWJFCIUPNNRGOA-SUDLYSKJSA-N
> <FORMULA>
C28H47NO
> <MOLECULAR_WEIGHT>
413.69
> <EXACT_MASS>
413.365765137
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
52.6588619345231
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S,7R,11S,14S,16S)-6-[(2R,5R)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2-dien-14-ol
> <ALOGPS_LOGP>
6.76
> <JCHEM_LOGP>
7.140412807333334
> <ALOGPS_LOGS>
-5.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138559623255
> <JCHEM_PKA_STRONGEST_BASIC>
8.902236856106109
> <JCHEM_POLAR_SURFACE_AREA>
32.59
> <JCHEM_REFRACTIVITY>
128.1193
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.85e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,11S,14S,16S)-6-[(2R,5R)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2-dien-14-ol
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0022922 (UCA-1064-B)
RDKit 3D
77 80 0 0 0 0 0 0 0 0999 V2000
7.8156 1.0267 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 1.2082 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7138 2.0196 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.1259 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3567 -0.8961 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.0878 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -1.2803 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -1.3602 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8442 -2.8519 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.6387 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4969 -1.1968 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -0.0339 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 0.1502 2.3098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.0063 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 0.2081 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.0895 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -0.8473 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -1.4702 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -0.3592 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1136 0.8584 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.2773 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1131 1.2594 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.9014 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4335 -0.9316 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 0.3998 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6235 0.8024 -1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 1.4828 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 0.8508 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0975 1.7262 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 0.7582 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9957 0.0382 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 1.8644 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 1.0047 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 1.8015 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 2.9391 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 1.3929 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 2.3167 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -0.6911 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9426 -0.6332 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -1.9913 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 -0.6424 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 0.5322 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 0.7493 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -1.8577 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.7839 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.9554 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -3.4842 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -3.1607 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -3.1841 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 0.3982 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.5875 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.9551 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -0.4018 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 0.8384 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.6575 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -0.1970 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -1.8385 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -2.2529 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.5618 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 1.4354 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 0.5724 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 0.7076 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 1.6932 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 2.0854 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -0.9878 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -1.8256 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -1.5723 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -1.4538 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0254 0.2590 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 1.7969 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 2.3607 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 1.8747 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.0299 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.1905 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 2.4516 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 1.2452 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.1052 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 6
16 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
19 10 1 0
28 21 1 0
19 14 1 0
30 15 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 34 1 6
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 1
5 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
7 44 1 0
7 45 1 0
8 46 1 6
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 1
11 51 1 0
11 52 1 0
12 53 1 0
12 54 1 0
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
20 59 1 0
20 60 1 0
20 61 1 0
22 62 1 0
22 63 1 0
22 64 1 0
23 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 1
26 70 1 0
27 71 1 0
27 72 1 0
28 73 1 1
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
M END
PDB for NP0022922 (UCA-1064-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 7.816 1.027 0.692 0.00 0.00 C+0 HETATM 2 C UNK 0 6.365 1.208 0.314 0.00 0.00 C+0 HETATM 3 C UNK 0 5.714 2.020 1.408 0.00 0.00 C+0 HETATM 4 C UNK 0 5.680 -0.126 0.126 0.00 0.00 C+0 HETATM 5 C UNK 0 6.357 -0.896 -0.960 0.00 0.00 C+0 HETATM 6 C UNK 0 4.187 0.088 -0.206 0.00 0.00 C+0 HETATM 7 C UNK 0 3.626 -1.280 -0.367 0.00 0.00 C+0 HETATM 8 C UNK 0 2.165 -1.360 -0.726 0.00 0.00 C+0 HETATM 9 C UNK 0 1.844 -2.852 -0.824 0.00 0.00 C+0 HETATM 10 C UNK 0 1.359 -0.639 0.291 0.00 0.00 C+0 HETATM 11 C UNK 0 1.497 -1.197 1.679 0.00 0.00 C+0 HETATM 12 C UNK 0 1.090 -0.034 2.605 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.333 0.150 2.310 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.828 0.006 1.134 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.288 0.208 0.905 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.849 -0.090 -0.232 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.104 -0.847 -1.266 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.811 -1.470 -0.734 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.049 -0.359 -0.078 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.114 0.858 -1.011 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.247 0.277 -0.628 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.113 1.259 -1.769 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.042 -0.901 -1.120 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.434 -0.932 -0.556 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.119 0.400 -0.512 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.624 0.802 -1.743 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.275 1.483 0.146 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.992 0.851 0.545 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.098 1.726 1.405 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.104 0.758 2.012 0.00 0.00 C+0 HETATM 31 H UNK 0 7.996 0.038 1.183 0.00 0.00 H+0 HETATM 32 H UNK 0 8.200 1.864 1.303 0.00 0.00 H+0 HETATM 33 H UNK 0 8.409 1.005 -0.245 0.00 0.00 H+0 HETATM 34 H UNK 0 6.338 1.802 -0.623 0.00 0.00 H+0 HETATM 35 H UNK 0 6.322 2.939 1.532 0.00 0.00 H+0 HETATM 36 H UNK 0 5.690 1.393 2.318 0.00 0.00 H+0 HETATM 37 H UNK 0 4.706 2.317 1.057 0.00 0.00 H+0 HETATM 38 H UNK 0 5.740 -0.691 1.078 0.00 0.00 H+0 HETATM 39 H UNK 0 5.943 -0.633 -1.956 0.00 0.00 H+0 HETATM 40 H UNK 0 6.296 -1.991 -0.811 0.00 0.00 H+0 HETATM 41 H UNK 0 7.452 -0.642 -0.986 0.00 0.00 H+0 HETATM 42 H UNK 0 3.765 0.532 0.746 0.00 0.00 H+0 HETATM 43 H UNK 0 4.093 0.749 -1.065 0.00 0.00 H+0 HETATM 44 H UNK 0 3.866 -1.858 0.553 0.00 0.00 H+0 HETATM 45 H UNK 0 4.248 -1.784 -1.161 0.00 0.00 H+0 HETATM 46 H UNK 0 1.964 -0.955 -1.741 0.00 0.00 H+0 HETATM 47 H UNK 0 2.725 -3.484 -0.499 0.00 0.00 H+0 HETATM 48 H UNK 0 1.036 -3.161 -0.139 0.00 0.00 H+0 HETATM 49 H UNK 0 1.653 -3.184 -1.857 0.00 0.00 H+0 HETATM 50 H UNK 0 1.845 0.398 0.362 0.00 0.00 H+0 HETATM 51 H UNK 0 2.470 -1.587 1.948 0.00 0.00 H+0 HETATM 52 H UNK 0 0.670 -1.955 1.804 0.00 0.00 H+0 HETATM 53 H UNK 0 1.221 -0.402 3.627 0.00 0.00 H+0 HETATM 54 H UNK 0 1.685 0.838 2.336 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.735 -1.658 -1.712 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.806 -0.197 -2.112 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.294 -1.839 -1.629 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.153 -2.253 -0.028 0.00 0.00 H+0 HETATM 59 H UNK 0 0.724 1.562 -0.737 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.036 1.435 -0.895 0.00 0.00 H+0 HETATM 61 H UNK 0 0.078 0.572 -2.057 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.662 0.708 -2.620 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.050 1.693 -2.105 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.403 2.085 -1.529 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.047 -0.988 -2.226 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.525 -1.826 -0.740 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.042 -1.572 -1.254 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.493 -1.454 0.427 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.025 0.259 0.147 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.551 1.797 -1.759 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.157 2.361 -0.514 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.763 1.875 1.078 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.254 -0.030 1.204 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.739 2.191 2.171 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.528 2.452 0.807 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.473 1.245 2.784 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.676 -0.105 2.441 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 4 34 CONECT 3 2 35 36 37 CONECT 4 2 5 6 38 CONECT 5 4 39 40 41 CONECT 6 4 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 10 46 CONECT 9 8 47 48 49 CONECT 10 8 11 19 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 16 30 CONECT 16 15 17 21 CONECT 17 16 18 55 56 CONECT 18 17 19 57 58 CONECT 19 18 20 10 14 CONECT 20 19 59 60 61 CONECT 21 16 22 23 28 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 23 25 67 68 CONECT 25 24 26 27 69 CONECT 26 25 70 CONECT 27 25 28 71 72 CONECT 28 27 29 21 73 CONECT 29 28 30 74 75 CONECT 30 29 15 76 77 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 27 CONECT 72 27 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 30 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0022922 (UCA-1064-B)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C4=NC([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H])C([H])([H])[H] INCHI for NP0022922 (UCA-1064-B)InChI=1S/C28H47NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18-22,24,30H,7-17H2,1-6H3/t19-,20-,21+,22+,24+,27+,28-/m1/s1 3D Structure for NP0022922 (UCA-1064-B) | 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| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H47NO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 413.6900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 413.36577 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S,7R,11S,14S,16S)-6-[(2R,5R)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2-dien-14-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S,7R,11S,14S,16S)-6-[(2R,5R)-5,6-dimethylheptan-2-yl]-7,11-dimethyl-3-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2-dien-14-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(C)CC[C@@H](C)C1CCN=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H47NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18-22,24,30H,7-17H2,1-6H3/t19?,20-,21?,22+,24?,27+,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LWJFCIUPNNRGOA-SUDLYSKJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444999 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587040 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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