Showing NP-Card for Versiquinazoline E (NP0015926)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:03:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Versiquinazoline E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Versiquinazoline E is found in Aspergillus. Based on a literature review very few articles have been published on (9'S,9'aR)-9'-hydroxy-9'-{[(4S)-3-hydroxy-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-3'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015926 (Versiquinazoline E)
Mrv1652306242117253D
54 60 0 0 0 0 999 V2000
0.6125 -1.0763 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.1354 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -2.3722 1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.4250 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0294 -1.0591 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.9652 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.2182 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 0.3331 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 1.5499 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 2.6655 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 2.5670 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 1.3480 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 1.2240 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 2.2599 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 0.0309 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -0.0993 1.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0293 -0.1910 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4686 -0.2705 0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9728 0.7935 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -1.5080 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -2.6363 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -3.6939 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -3.6586 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -2.5523 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -1.5063 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -0.2813 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 0.6959 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 0.4643 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 1.9208 -1.5818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7693 2.9668 -2.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1100 3.1870 -1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1595 1.5391 -1.1856 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1140 0.1177 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6062 -3.2240 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -2.8978 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -3.0326 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 -0.5456 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 1.5956 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 3.6385 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 3.4615 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.8910 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -1.1423 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 0.6444 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 1.3410 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -2.7449 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -4.5593 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 -4.4934 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -2.5326 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 2.8820 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 3.6067 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 3.8296 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 3.2341 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 2.0343 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -0.4371 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 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 1 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
29 27 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
16 2 1 0 0 0 0
33 18 1 0 0 0 0
15 5 1 0 0 0 0
25 20 1 0 0 0 0
33 26 1 0 0 0 0
12 7 1 0 0 0 0
31 29 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
16 41 1 1 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 6 0 0 0
M END
3D MOL for NP0015926 (Versiquinazoline E)
RDKit 3D
54 60 0 0 0 0 0 0 0 0999 V2000
0.6125 -1.0763 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.1354 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -2.3722 1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.4250 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -1.0591 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.9652 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.2182 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 0.3331 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 1.5499 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 2.6655 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 2.5670 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 1.3480 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 1.2240 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 2.2599 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 0.0309 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -0.0993 1.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0293 -0.1910 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.2705 0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9728 0.7935 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -1.5080 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -2.6363 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -3.6939 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -3.6586 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -2.5523 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -1.5063 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -0.2813 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 0.6959 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 0.4643 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 1.9208 -1.5818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7693 2.9668 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 3.1870 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 1.5391 -1.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 0.1177 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6062 -3.2240 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -2.8978 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -3.0326 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 -0.5456 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 1.5956 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 3.6385 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 3.4615 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.8910 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -1.1423 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 0.6444 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 1.3410 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -2.7449 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -4.5593 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 -4.4934 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -2.5326 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 2.8820 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 3.6067 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 3.8296 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 3.2341 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 2.0343 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -0.4371 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 2 0
29 27 1 6
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
16 2 1 0
33 18 1 0
15 5 1 0
25 20 1 0
33 26 1 0
12 7 1 0
31 29 1 0
3 34 1 0
4 35 1 0
4 36 1 0
8 37 1 0
9 38 1 0
10 39 1 0
11 40 1 0
16 41 1 1
17 42 1 0
17 43 1 0
19 44 1 0
21 45 1 0
22 46 1 0
23 47 1 0
24 48 1 0
30 49 1 0
30 50 1 0
31 51 1 0
31 52 1 0
32 53 1 0
33 54 1 6
M END
3D SDF for NP0015926 (Versiquinazoline E)
Mrv1652306242117253D
54 60 0 0 0 0 999 V2000
0.6125 -1.0763 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.1354 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -2.3722 1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.4250 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0294 -1.0591 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.9652 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.2182 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 0.3331 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 1.5499 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 2.6655 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 2.5670 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 1.3480 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 1.2240 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 2.2599 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 0.0309 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -0.0993 1.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0293 -0.1910 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4686 -0.2705 0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9728 0.7935 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -1.5080 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -2.6363 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -3.6939 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -3.6586 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -2.5523 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -1.5063 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -0.2813 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 0.6959 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 0.4643 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 1.9208 -1.5818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7693 2.9668 -2.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1100 3.1870 -1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1595 1.5391 -1.1856 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1140 0.1177 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6062 -3.2240 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -2.8978 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -3.0326 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 -0.5456 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 1.5956 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 3.6385 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 3.4615 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.8910 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -1.1423 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 0.6444 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 1.3410 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -2.7449 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -4.5593 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 -4.4934 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -2.5326 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 2.8820 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 3.6067 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 3.8296 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 3.2341 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 2.0343 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -0.4371 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 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 1 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
29 27 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
16 2 1 0 0 0 0
33 18 1 0 0 0 0
15 5 1 0 0 0 0
25 20 1 0 0 0 0
33 26 1 0 0 0 0
12 7 1 0 0 0 0
31 29 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
16 41 1 1 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 6 0 0 0
M END
> <DATABASE_ID>
NP0015926
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1(C2=C([H])C([H])=C([H])C([H])=C2N2C(=O)C3(N([H])[C@@]12[H])C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])N2C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C2C([H])([H])N([H])C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O4/c30-19-17(28-18(12-25-19)26-15-7-3-1-5-13(15)20(28)31)11-24(33)14-6-2-4-8-16(14)29-21(24)27-23(9-10-23)22(29)32/h1-8,17,21,27,33H,9-12H2,(H,25,30)/t17-,21+,24-/m0/s1
> <INCHI_KEY>
DNBXNSJGLBAFPT-UQJUWTFNSA-N
> <FORMULA>
C24H21N5O4
> <MOLECULAR_WEIGHT>
443.463
> <EXACT_MASS>
443.159354176
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
45.70139594303107
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4S)-4-{[(9'S,9'aR)-9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl]methyl}-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione
> <ALOGPS_LOGP>
0.15
> <JCHEM_LOGP>
0.16975212199999998
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.945301302763745
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.438158959053425
> <JCHEM_PKA_STRONGEST_BASIC>
4.392197216415617
> <JCHEM_POLAR_SURFACE_AREA>
114.34
> <JCHEM_REFRACTIVITY>
117.77019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(9'S,9'aR)-9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-ylmethyl]-1H,2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015926 (Versiquinazoline E)
RDKit 3D
54 60 0 0 0 0 0 0 0 0999 V2000
0.6125 -1.0763 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.1354 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -2.3722 1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.4250 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -1.0591 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.9652 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.2182 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 0.3331 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 1.5499 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 2.6655 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 2.5670 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 1.3480 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 1.2240 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 2.2599 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 0.0309 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -0.0993 1.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0293 -0.1910 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.2705 0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9728 0.7935 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -1.5080 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -2.6363 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -3.6939 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -3.6586 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -2.5523 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -1.5063 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -0.2813 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 0.6959 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 0.4643 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 1.9208 -1.5818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7693 2.9668 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 3.1870 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 1.5391 -1.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 0.1177 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6062 -3.2240 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -2.8978 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -3.0326 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 -0.5456 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 1.5956 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 3.6385 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 3.4615 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.8910 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -1.1423 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 0.6444 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 1.3410 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -2.7449 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -4.5593 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 -4.4934 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -2.5326 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 2.8820 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 3.6067 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 3.8296 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 3.2341 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 2.0343 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -0.4371 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 2 0
29 27 1 6
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
16 2 1 0
33 18 1 0
15 5 1 0
25 20 1 0
33 26 1 0
12 7 1 0
31 29 1 0
3 34 1 0
4 35 1 0
4 36 1 0
8 37 1 0
9 38 1 0
10 39 1 0
11 40 1 0
16 41 1 1
17 42 1 0
17 43 1 0
19 44 1 0
21 45 1 0
22 46 1 0
23 47 1 0
24 48 1 0
30 49 1 0
30 50 1 0
31 51 1 0
31 52 1 0
32 53 1 0
33 54 1 6
M END
PDB for NP0015926 (Versiquinazoline E)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 O UNK 0 0.613 -1.076 3.413 0.00 0.00 O+0 HETATM 2 C UNK 0 1.063 -1.135 2.224 0.00 0.00 C+0 HETATM 3 N UNK 0 1.736 -2.372 1.912 0.00 0.00 N+0 HETATM 4 C UNK 0 2.595 -2.425 0.764 0.00 0.00 C+0 HETATM 5 C UNK 0 3.029 -1.059 0.375 0.00 0.00 C+0 HETATM 6 N UNK 0 4.256 -0.965 -0.221 0.00 0.00 N+0 HETATM 7 C UNK 0 4.751 0.218 -0.614 0.00 0.00 C+0 HETATM 8 C UNK 0 5.993 0.333 -1.219 0.00 0.00 C+0 HETATM 9 C UNK 0 6.496 1.550 -1.621 0.00 0.00 C+0 HETATM 10 C UNK 0 5.731 2.666 -1.407 0.00 0.00 C+0 HETATM 11 C UNK 0 4.497 2.567 -0.808 0.00 0.00 C+0 HETATM 12 C UNK 0 4.003 1.348 -0.410 0.00 0.00 C+0 HETATM 13 C UNK 0 2.752 1.224 0.201 0.00 0.00 C+0 HETATM 14 O UNK 0 2.066 2.260 0.388 0.00 0.00 O+0 HETATM 15 N UNK 0 2.278 0.031 0.586 0.00 0.00 N+0 HETATM 16 C UNK 0 0.947 -0.099 1.235 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.029 -0.191 0.141 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.469 -0.271 0.368 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.973 0.794 1.141 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.179 -1.508 0.642 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.926 -2.636 1.425 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.821 -3.694 1.523 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.004 -3.659 0.838 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.265 -2.552 0.063 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.411 -1.506 -0.052 0.00 0.00 C+0 HETATM 26 N UNK 0 -3.489 -0.281 -0.822 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.294 0.696 -1.451 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.483 0.464 -1.799 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.476 1.921 -1.582 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.769 2.967 -2.563 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.110 3.187 -1.086 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.159 1.539 -1.186 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.114 0.118 -1.042 0.00 0.00 C+0 HETATM 34 H UNK 0 1.606 -3.224 2.510 0.00 0.00 H+0 HETATM 35 H UNK 0 2.093 -2.898 -0.098 0.00 0.00 H+0 HETATM 36 H UNK 0 3.482 -3.033 1.039 0.00 0.00 H+0 HETATM 37 H UNK 0 6.584 -0.546 -1.382 0.00 0.00 H+0 HETATM 38 H UNK 0 7.485 1.596 -2.097 0.00 0.00 H+0 HETATM 39 H UNK 0 6.111 3.639 -1.718 0.00 0.00 H+0 HETATM 40 H UNK 0 3.913 3.462 -0.650 0.00 0.00 H+0 HETATM 41 H UNK 0 0.862 0.891 1.794 0.00 0.00 H+0 HETATM 42 H UNK 0 0.258 -1.142 -0.445 0.00 0.00 H+0 HETATM 43 H UNK 0 0.210 0.644 -0.591 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.232 1.341 1.513 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.014 -2.745 1.998 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.580 -4.559 2.149 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.710 -4.493 0.916 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.209 -2.533 -0.476 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.599 2.882 -3.286 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.941 3.607 -2.907 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.448 3.830 -0.483 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.187 3.234 -0.864 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.928 2.034 -0.301 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.590 -0.437 -1.805 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 16 CONECT 3 2 4 34 CONECT 4 3 5 35 36 CONECT 5 4 6 15 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 37 CONECT 9 8 10 38 CONECT 10 9 11 39 CONECT 11 10 12 40 CONECT 12 11 13 7 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 5 CONECT 16 15 17 2 41 CONECT 17 16 18 42 43 CONECT 18 17 19 20 33 CONECT 19 18 44 CONECT 20 18 21 25 CONECT 21 20 22 45 CONECT 22 21 23 46 CONECT 23 22 24 47 CONECT 24 23 25 48 CONECT 25 24 26 20 CONECT 26 25 27 33 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 31 CONECT 30 29 31 49 50 CONECT 31 30 29 51 52 CONECT 32 29 33 53 CONECT 33 32 18 26 54 CONECT 34 3 CONECT 35 4 CONECT 36 4 CONECT 37 8 CONECT 38 9 CONECT 39 10 CONECT 40 11 CONECT 41 16 CONECT 42 17 CONECT 43 17 CONECT 44 19 CONECT 45 21 CONECT 46 22 CONECT 47 23 CONECT 48 24 CONECT 49 30 CONECT 50 30 CONECT 51 31 CONECT 52 31 CONECT 53 32 CONECT 54 33 MASTER 0 0 0 0 0 0 0 0 54 0 120 0 END SMILES for NP0015926 (Versiquinazoline E)[H]O[C@]1(C2=C([H])C([H])=C([H])C([H])=C2N2C(=O)C3(N([H])[C@@]12[H])C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])N2C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C2C([H])([H])N([H])C1=O INCHI for NP0015926 (Versiquinazoline E)InChI=1S/C24H21N5O4/c30-19-17(28-18(12-25-19)26-15-7-3-1-5-13(15)20(28)31)11-24(33)14-6-2-4-8-16(14)29-21(24)27-23(9-10-23)22(29)32/h1-8,17,21,27,33H,9-12H2,(H,25,30)/t17-,21+,24-/m0/s1 3D Structure for NP0015926 (Versiquinazoline E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C24H21N5O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 443.4630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 443.15935 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(9'S,9'aR)-9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl]methyl}-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(9'S,9'aR)-9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-ylmethyl]-1H,2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@]1(C[C@@H]2N3C(CNC2=O)=NC2=CC=CC=C2C3=O)[C@@H]2NC3(CC3)C(=O)N2C2=CC=CC=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C24H21N5O4/c30-19-17(28-18(12-25-19)26-15-7-3-1-5-13(15)20(28)31)11-24(33)14-6-2-4-8-16(14)29-21(24)27-23(9-10-23)22(29)32/h1-8,17,21,27,33H,9-12H2,(H,25,30)/t17-,21+,24-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNBXNSJGLBAFPT-UQJUWTFNSA-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 | NPA022087 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76789944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137642275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
