Showing NP-Card for Pactamide C (NP0016522)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:28:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:04:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016522 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pactamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pactamide C is found in Streptomyces. Based on a literature review very few articles have been published on Pactamide C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016522 (Pactamide C)
NP0016522
Mrv2104 05272322363D
73 76 0 0 0 0 999 V2000
-8.1584 -0.1635 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7390 -0.6876 1.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9561 -0.7141 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7652 0.6740 -0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5882 0.5054 -1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5349 1.6033 -1.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2468 0.8722 -1.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0314 1.6890 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 2.1606 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 2.9130 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 2.6334 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 3.3736 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 4.2713 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 2.8876 0.2612 N 0 0 2 0 0 0 0 0 0 0 0 0
5.3478 3.1351 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0680 2.0768 -0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8174 0.9887 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1459 0.3646 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9438 -0.7625 1.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 -1.9908 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 -3.0565 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -1.7758 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 -2.7819 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -4.0793 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -2.7096 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 -2.0702 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -2.1447 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -1.4626 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 -1.6010 -1.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3545 -0.4548 -0.8150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8623 -0.7934 -0.8859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5037 -1.2051 0.4512 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3874 -2.6981 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -0.3240 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 0.2558 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1642 0.8814 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -0.2176 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7127 -0.7576 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -0.0714 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7947 -1.7002 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 -1.3577 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 1.0060 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5477 1.4203 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 0.4089 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 2.0202 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 2.4279 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 0.6562 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 1.8800 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 1.9965 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 3.6951 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 1.8312 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 2.0268 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 3.1469 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 4.1292 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 2.5859 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 1.5939 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 1.4104 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 0.1995 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 1.0627 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 -0.6835 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -4.1261 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -3.3087 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -1.4923 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -2.8066 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 -0.7961 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 -1.6884 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 -2.5518 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 -0.2829 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -1.5544 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -0.6610 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -3.2900 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -2.9996 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 -2.9620 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 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
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 2 0 0 0 0
32 3 1 0 0 0 0
31 5 1 0 0 0 0
30 7 1 0 0 0 0
34 18 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
2 39 1 0 0 0 0
2 40 1 0 0 0 0
3 41 1 6 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 44 1 6 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 6 0 0 0
8 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 1 0 0 0
19 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 1 0 0 0
31 69 1 6 0 0 0
32 70 1 1 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
M END
3D SDF for NP0016522 (Pactamide C)
NP0016522
Mrv2104 05272322363D
73 76 0 0 0 0 999 V2000
-8.1584 -0.1635 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7390 -0.6876 1.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9561 -0.7141 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7652 0.6740 -0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5882 0.5054 -1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5349 1.6033 -1.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2468 0.8722 -1.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0314 1.6890 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 2.1606 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 2.9130 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 2.6334 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 3.3736 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 4.2713 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 2.8876 0.2612 N 0 0 2 0 0 0 0 0 0 0 0 0
5.3478 3.1351 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0680 2.0768 -0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8174 0.9887 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1459 0.3646 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9438 -0.7625 1.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 -1.9908 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 -3.0565 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -1.7758 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 -2.7819 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -4.0793 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -2.7096 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 -2.0702 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -2.1447 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -1.4626 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 -1.6010 -1.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3545 -0.4548 -0.8150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8623 -0.7934 -0.8859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5037 -1.2051 0.4512 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3874 -2.6981 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -0.3240 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 0.2558 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1642 0.8814 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -0.2176 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7127 -0.7576 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -0.0714 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7947 -1.7002 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 -1.3577 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 1.0060 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5477 1.4203 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 0.4089 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 2.0202 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 2.4279 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 0.6562 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 1.8800 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 1.9965 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 3.6951 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 1.8312 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 2.0268 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 3.1469 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 4.1292 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 2.5859 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 1.5939 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 1.4104 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 0.1995 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 1.0627 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 -0.6835 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -4.1261 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -3.3087 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -1.4923 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -2.8066 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 -0.7961 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 -1.6884 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 -2.5518 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 -0.2829 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -1.5544 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -0.6610 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -3.2900 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -2.9996 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 -2.9620 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 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
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 2 0 0 0 0
32 3 1 0 0 0 0
31 5 1 0 0 0 0
30 7 1 0 0 0 0
34 18 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
2 39 1 0 0 0 0
2 40 1 0 0 0 0
3 41 1 6 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 44 1 6 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 6 0 0 0
8 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 1 0 0 0
19 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 1 0 0 0
31 69 1 6 0 0 0
32 70 1 1 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016522
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]2([H])C([H])([H])\C([H])=C(/[H])\C(\[H])=C\1/[H]
> <INCHI_IDENTIFIER>
InChI=1/C29H38N2O4/c1-3-19-16-21-17-20-10-7-8-14-25(33)30-15-9-12-23-28(34)27(29(35)31-23)24(32)13-6-4-5-11-22(20)26(21)18(19)2/h4-8,10,13-14,18-23,26,32H,3,9,11-12,15-17H2,1-2H3,(H,30,33)(H,31,35)/b5-4+,10-7+,13-6+,14-8+,27-24-/t18-,19+,20-,21+,22+,23+,26+/s2
> <INCHI_KEY>
MONDIPJFMDTDAR-HRERVFDJNA-N
> <FORMULA>
C29H38N2O4
> <MOLECULAR_WEIGHT>
478.633
> <EXACT_MASS>
478.283157712
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
55.64128615653372
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1Z,3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.0^{8,15}.0^{9,13}]octacosa-1,3,5,16,18-pentaene-20,27,28-trione
> <JCHEM_LOGP>
3.9285945176666655
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.465908021170572
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.37701826920535
> <JCHEM_PKA_STRONGEST_BASIC>
-0.16947117212178223
> <JCHEM_POLAR_SURFACE_AREA>
95.5
> <JCHEM_REFRACTIVITY>
142.8573
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.0^{8,15}.0^{9,13}]octacosa-1,3,5,16,18-pentaene-20,27,28-trione
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0016522 (Pactamide C)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0016522 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -8.158 -0.164 1.444 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.739 -0.688 1.611 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.956 -0.714 0.294 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.765 0.674 -0.329 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.588 0.505 -1.288 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.535 1.603 -1.217 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.247 0.872 -1.605 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.031 1.689 -1.270 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.180 2.161 -2.194 0.00 0.00 C+0 HETATM 10 C UNK 0 1.019 2.913 -1.905 0.00 0.00 C+0 HETATM 11 C UNK 0 1.857 2.633 -0.895 0.00 0.00 C+0 HETATM 12 C UNK 0 3.135 3.374 -0.760 0.00 0.00 C+0 HETATM 13 O UNK 0 3.467 4.271 -1.523 0.00 0.00 O+0 HETATM 14 N UNK 0 3.921 2.888 0.261 0.00 0.00 N+0 HETATM 15 C UNK 0 5.348 3.135 0.265 0.00 0.00 C+0 HETATM 16 C UNK 0 6.068 2.077 -0.575 0.00 0.00 C+0 HETATM 17 C UNK 0 6.817 0.989 0.204 0.00 0.00 C+0 HETATM 18 C UNK 0 6.146 0.365 1.424 0.00 0.00 C+0 HETATM 19 N UNK 0 6.944 -0.763 1.895 0.00 0.00 N+0 HETATM 20 C UNK 0 6.331 -1.991 1.886 0.00 0.00 C+0 HETATM 21 O UNK 0 6.828 -3.057 2.201 0.00 0.00 O+0 HETATM 22 C UNK 0 4.941 -1.776 1.441 0.00 0.00 C+0 HETATM 23 C UNK 0 4.051 -2.782 1.401 0.00 0.00 C+0 HETATM 24 O UNK 0 4.387 -4.079 1.769 0.00 0.00 O+0 HETATM 25 C UNK 0 2.638 -2.710 1.093 0.00 0.00 C+0 HETATM 26 C UNK 0 2.049 -2.070 0.070 0.00 0.00 C+0 HETATM 27 C UNK 0 0.621 -2.145 -0.157 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.019 -1.463 -1.119 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.495 -1.601 -1.379 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.354 -0.455 -0.815 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.862 -0.793 -0.886 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.504 -1.205 0.451 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.387 -2.698 0.728 0.00 0.00 C+0 HETATM 34 C UNK 0 4.806 -0.324 1.170 0.00 0.00 C+0 HETATM 35 O UNK 0 3.785 0.256 0.833 0.00 0.00 O+0 HETATM 36 H UNK 0 -8.164 0.881 1.119 0.00 0.00 H+0 HETATM 37 H UNK 0 -8.694 -0.218 2.398 0.00 0.00 H+0 HETATM 38 H UNK 0 -8.713 -0.758 0.711 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.215 -0.071 2.351 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.795 -1.700 2.026 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.484 -1.358 -0.423 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.662 1.006 -0.861 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.548 1.420 0.444 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.952 0.409 -2.319 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.459 2.020 -0.205 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.765 2.428 -1.900 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.276 0.656 -2.682 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.851 1.880 -0.214 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.379 1.996 -3.252 0.00 0.00 H+0 HETATM 50 H UNK 0 1.270 3.695 -2.621 0.00 0.00 H+0 HETATM 51 H UNK 0 1.654 1.831 -0.196 0.00 0.00 H+0 HETATM 52 H UNK 0 3.603 2.027 0.705 0.00 0.00 H+0 HETATM 53 H UNK 0 5.690 3.147 1.303 0.00 0.00 H+0 HETATM 54 H UNK 0 5.533 4.129 -0.158 0.00 0.00 H+0 HETATM 55 H UNK 0 6.810 2.586 -1.205 0.00 0.00 H+0 HETATM 56 H UNK 0 5.371 1.594 -1.273 0.00 0.00 H+0 HETATM 57 H UNK 0 7.777 1.410 0.532 0.00 0.00 H+0 HETATM 58 H UNK 0 7.082 0.200 -0.514 0.00 0.00 H+0 HETATM 59 H UNK 0 6.048 1.063 2.259 0.00 0.00 H+0 HETATM 60 H UNK 0 7.906 -0.684 2.205 0.00 0.00 H+0 HETATM 61 H UNK 0 5.344 -4.126 1.986 0.00 0.00 H+0 HETATM 62 H UNK 0 2.021 -3.309 1.763 0.00 0.00 H+0 HETATM 63 H UNK 0 2.636 -1.492 -0.639 0.00 0.00 H+0 HETATM 64 H UNK 0 0.050 -2.807 0.493 0.00 0.00 H+0 HETATM 65 H UNK 0 0.534 -0.796 -1.776 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.647 -1.688 -2.462 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.843 -2.552 -0.956 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.069 -0.283 0.233 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.061 -1.554 -1.653 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.029 -0.661 1.279 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.857 -3.290 -0.066 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.338 -3.000 0.800 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.868 -2.962 1.674 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 39 40 CONECT 3 2 4 32 41 CONECT 4 3 5 42 43 CONECT 5 4 6 31 44 CONECT 6 5 7 45 46 CONECT 7 6 8 30 47 CONECT 8 7 9 48 CONECT 9 8 10 49 CONECT 10 9 11 50 CONECT 11 10 12 51 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 52 CONECT 15 14 16 53 54 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 34 59 CONECT 19 18 20 60 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 34 CONECT 23 22 24 25 CONECT 24 23 61 CONECT 25 23 26 62 CONECT 26 25 27 63 CONECT 27 26 28 64 CONECT 28 27 29 65 CONECT 29 28 30 66 67 CONECT 30 29 31 7 68 CONECT 31 30 32 5 69 CONECT 32 31 33 3 70 CONECT 33 32 71 72 73 CONECT 34 22 35 18 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 2 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 33 MASTER 0 0 0 0 0 0 0 0 73 0 152 0 END SMILES for NP0016522 (Pactamide C)[H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]2([H])C([H])([H])\C([H])=C(/[H])\C(\[H])=C\1/[H] INCHI for NP0016522 (Pactamide C)InChI=1/C29H38N2O4/c1-3-19-16-21-17-20-10-7-8-14-25(33)30-15-9-12-23-28(34)27(29(35)31-23)24(32)13-6-4-5-11-22(20)26(21)18(19)2/h4-8,10,13-14,18-23,26,32H,3,9,11-12,15-17H2,1-2H3,(H,30,33)(H,31,35)/b5-4+,10-7+,13-6+,14-8+,27-24-/t18-,19+,20-,21+,22+,23+,26+/s2 3D Structure for NP0016522 (Pactamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H38N2O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 478.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 478.28316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1Z,3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.0^{8,15}.0^{9,13}]octacosa-1,3,5,16,18-pentaene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1Z,3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.0^{8,15}.0^{9,13}]octacosa-1,3,5,16,18-pentaene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]2([H])C([H])([H])\C([H])=C(/[H])\C(\[H])=C\1/[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C29H38N2O4/c1-3-19-16-21-17-20-10-7-8-14-25(33)30-15-9-12-23-28(34)27(29(35)31-23)24(32)13-6-4-5-11-22(20)26(21)18(19)2/h4-8,10,13-14,18-23,26,32H,3,9,11-12,15-17H2,1-2H3,(H,30,33)(H,31,35)/b5-4+,10-7+,13-6+,14-8+,27-24-/t18-,19+,20-,21+,22+,23+,26+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MONDIPJFMDTDAR-HRERVFDJNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA028437 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
