Showing NP-Card for Isopyoverdin (NP0069998)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 15:16:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 15:16:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0069998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Isopyoverdin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isopyoverdin is found in Pseudomonas putida. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0069998 (Isopyoverdin)
Mrv1652304282217162D
76 79 0 0 1 0 999 V2000
0.0908 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -0.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 1.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 1.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 2.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 2.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 3.1873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 5.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 2.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 4.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0531 5.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 5.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 5.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 6.4278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7681 6.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 6.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 7.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 7.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8595 8.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 9.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 8.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 9.6683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5745 9.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1982 9.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 10.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 11.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6659 11.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4455 12.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 11.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9132 10.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1336 10.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9777 9.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5368 10.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 10.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 11.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 7.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 6.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 5.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 5.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2627 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0423 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 6.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 7.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 8.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 8.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 0.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -1.6735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8983 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 -2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 -1.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 -2.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.0237 0.0000 O 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 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 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
10 13 1 6 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
16 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
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
44 47 1 0 0 0 0
36 48 1 0 0 0 0
48 49 1 0 0 0 0
32 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
28 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
24 62 1 6 0 0 0
8 63 1 0 0 0 0
63 64 2 0 0 0 0
4 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
70 74 1 6 0 0 0
2 75 1 0 0 0 0
1 76 1 0 0 0 0
M END
3D MOL for NP0069998 (Isopyoverdin)
RDKit 3D
136139 0 0 0 0 0 0 0 0999 V2000
10.6562 -2.3756 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6888 -1.3769 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4924 -1.8053 3.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5333 -0.0266 2.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7869 0.4334 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6497 1.0165 2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 1.4706 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4813 1.1923 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -0.0515 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6043 0.4406 -0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -0.1856 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -1.2185 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 0.5528 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2979 1.9143 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 2.8784 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 2.9871 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 3.8298 1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 -0.1396 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -0.1042 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 0.5346 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 -0.8597 0.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0177 -2.0190 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 0.1428 1.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 1.0180 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6550 1.2770 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.9934 0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5896 2.9481 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 3.9623 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2229 5.2269 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 3.6035 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 1.1460 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 0.8628 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 1.2565 -2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 -0.0073 -2.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7609 0.7640 -3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 1.9484 -2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 1.6196 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0113 0.4662 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 -0.2595 -1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8632 0.1379 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5288 -1.0409 1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2092 -2.2043 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0483 -1.4885 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7731 -3.4663 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0804 -3.3321 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0218 -4.4556 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2180 -3.8142 -0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3885 -5.2410 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5032 -5.4686 1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3330 -5.9183 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8800 0.8938 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1796 2.0961 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3192 2.8506 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6853 3.9361 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8125 4.7068 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9142 4.2583 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2528 5.3966 -2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7662 3.5181 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4212 2.4275 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8825 -0.5104 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 0.2108 -1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -1.6588 -0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5243 -2.5699 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1956 -3.8974 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3826 -4.7015 -1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5428 -1.8258 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3040 -1.3648 -2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7904 -1.6773 -1.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9927 -1.0895 -1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6722 0.3200 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5515 1.3869 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6104 1.1204 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4921 -0.1028 0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8006 -0.2792 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0689 -1.2581 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5995 -2.3946 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4149 -3.3021 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9831 -2.7874 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6511 -2.0516 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4645 0.6293 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2416 1.9256 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9987 0.8575 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7542 2.6909 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4815 1.5673 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 1.4352 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 2.0228 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 -0.8099 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 1.3004 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 0.8046 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 1.5660 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 2.3380 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 4.7126 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 -0.7381 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -1.3135 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -2.4178 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -1.6473 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 -2.8991 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 -0.3761 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 2.3399 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 3.3660 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 2.2829 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 2.7446 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8200 0.7739 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 -0.9283 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4807 0.0628 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0143 1.0328 -3.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 2.4178 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7423 2.6884 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8226 -0.9459 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8475 -4.0674 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0814 -4.1082 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4660 0.6927 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9206 2.5778 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3540 4.3534 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0216 5.9860 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8431 -2.1691 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0744 -2.7560 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -4.4913 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6923 -3.9255 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5029 -5.0157 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8518 -2.0609 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2194 -1.6637 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5820 0.5590 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6124 0.3132 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9640 1.9876 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8539 2.1316 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5869 1.1080 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7457 1.9793 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5165 0.6085 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
22 21 1 0
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 30 1 0
28 29 2 0
26 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 59 1 0
59 58 2 0
58 56 1 0
56 57 1 0
56 54 2 0
54 55 1 0
54 53 1 0
53 52 2 0
52 51 1 0
51 40 2 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 50 1 0
48 49 2 0
40 38 1 0
38 39 2 0
21 19 1 0
19 20 2 0
19 18 1 0
18 13 1 0
13 14 1 0
14 15 1 0
15 17 1 0
15 16 2 0
13 11 1 0
11 12 2 0
11 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 6 1 0
6 4 1 0
4 5 1 0
4 2 1 0
2 1 1 0
2 3 2 0
9 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
63 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
39 34 1 0
75 69 1 0
38 37 1 0
52 59 1 0
22 95 1 0
22 96 1 0
22 97 1 0
21 94 1 1
23 98 1 0
26 99 1 6
27100 1 0
27101 1 0
30102 1 0
31103 1 0
34104 1 6
35105 1 0
35106 1 0
36107 1 0
36108 1 0
58122 1 0
57121 1 0
55120 1 0
53119 1 0
51118 1 0
41109 1 0
44110 1 0
44111 1 0
45112 1 0
45113 1 0
46114 1 6
47115 1 0
47116 1 0
50117 1 0
18 93 1 0
13 89 1 6
14 90 1 0
14 91 1 0
17 92 1 0
10 88 1 0
9 87 1 1
8 85 1 0
8 86 1 0
7 83 1 0
7 84 1 0
6 81 1 0
6 82 1 0
5 80 1 0
1 77 1 0
1 78 1 0
1 79 1 0
62123 1 0
63124 1 1
64125 1 0
64126 1 0
65127 1 0
68128 1 0
69129 1 6
70130 1 0
70131 1 0
71132 1 0
71133 1 0
72134 1 0
72135 1 0
74136 1 0
M END
3D SDF for NP0069998 (Isopyoverdin)
Mrv1652304282217162D
76 79 0 0 1 0 999 V2000
0.0908 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -0.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 1.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 1.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 2.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 2.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 3.1873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5586 3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 5.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 2.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 4.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0531 5.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 5.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 5.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 6.4278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7681 6.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 6.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 7.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 7.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8595 8.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 9.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 8.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 9.6683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5745 9.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1982 9.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 10.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 11.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6659 11.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4455 12.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 11.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9132 10.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1336 10.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9777 9.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5368 10.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 10.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 11.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 7.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 6.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 5.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 5.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2627 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0423 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 6.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 7.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 8.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 8.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 0.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -1.6735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8983 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 -2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 -1.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 -2.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.0237 0.0000 O 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 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 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
10 13 1 6 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
16 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
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
44 47 1 0 0 0 0
36 48 1 0 0 0 0
48 49 1 0 0 0 0
32 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
28 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
24 62 1 6 0 0 0
8 63 1 0 0 0 0
63 64 2 0 0 0 0
4 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
70 74 1 6 0 0 0
2 75 1 0 0 0 0
1 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0069998
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCN2C3=CC(O)=C(O)C=C3C=C(NC(=O)CC[C@H](N)C(O)=O)C2=N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H60N12O20/c1-19(37(66)51-28(16-35(64)65)41(70)49-23(5-3-10-55(75)20(2)58)38(67)53-29(18-57)42(71)50-25-6-4-11-56(76)43(25)72)46-40(69)27(15-34(62)63)52-39(68)24-9-12-54-30-17-32(60)31(59)14-21(30)13-26(36(54)48-24)47-33(61)8-7-22(45)44(73)74/h13-14,17,19,22-25,27-29,57,59-60,75-76H,3-12,15-16,18,45H2,1-2H3,(H,46,69)(H,47,61)(H,49,70)(H,50,71)(H,51,66)(H,52,68)(H,53,67)(H,62,63)(H,64,65)(H,73,74)/t19-,22-,23+,24-,25-,27-,28-,29-/m0/s1
> <INCHI_KEY>
DLSCFFOFAHWRFL-DNEAYKPDSA-N
> <FORMULA>
C44H60N12O20
> <MOLECULAR_WEIGHT>
1077.028
> <EXACT_MASS>
1076.40468238
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
103.66339838193878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(3S)-3-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-1.56
> <JCHEM_LOGP>
-10.318932808666172
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3699925304767353
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.638257342285156
> <JCHEM_PKA_STRONGEST_BASIC>
9.144000552557287
> <JCHEM_POLAR_SURFACE_AREA>
498.99
> <JCHEM_REFRACTIVITY>
253.46300000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(3S)-3-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0069998 (Isopyoverdin)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 0.170 -4.636 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.286 -5.140 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.450 -4.132 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.159 -2.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.704 -2.116 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.461 -3.124 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 -0.413 -0.603 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 -1.577 0.405 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -1.286 1.917 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 0.170 2.421 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 1.413 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.043 -0.099 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.461 3.933 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.704 4.941 0.000 0.00 0.00 O+0 HETATM 15 N UNK 0 1.916 4.437 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 2.207 5.950 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.043 6.958 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.789 8.974 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 0.170 9.478 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 3.662 6.454 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 4.826 5.446 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 3.953 7.966 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 5.408 8.470 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.699 9.982 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.535 10.990 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 7.154 10.486 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 7.445 11.999 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.901 12.503 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 10.065 11.494 0.000 0.00 0.00 O+0 HETATM 31 N UNK 0 9.192 14.015 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 10.647 14.519 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.938 16.031 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 9.774 17.039 0.000 0.00 0.00 O+0 HETATM 35 N UNK 0 12.393 16.535 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 12.684 18.048 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.139 18.552 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 15.303 17.543 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 14.430 20.064 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 15.885 20.568 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.176 22.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.632 22.584 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.796 21.576 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 18.505 20.064 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 17.049 19.560 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 16.758 18.048 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 19.669 19.056 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 11.520 19.056 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 11.811 20.568 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 11.811 13.511 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.520 11.999 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.684 10.990 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 12.393 9.478 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 13.557 8.470 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 15.012 8.974 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 13.266 6.958 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 10.938 8.974 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 6.281 13.007 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.572 14.519 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 5.408 15.527 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 8.027 15.023 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 6.572 7.462 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.032 -0.099 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.323 -1.612 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -4.196 0.909 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.651 0.405 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.815 1.413 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.942 -1.108 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.397 -1.612 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.688 -3.124 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.143 -3.628 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.435 -5.140 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -10.308 -2.620 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 -6.524 -4.132 0.000 0.00 0.00 N+0 HETATM 75 O UNK 0 -1.577 -6.652 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.334 -5.644 0.000 0.00 0.00 O+0 CONECT 1 2 6 76 CONECT 2 1 3 75 CONECT 3 2 4 CONECT 4 3 5 64 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 63 CONECT 9 8 10 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 7 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 62 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 58 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 50 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 48 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 47 CONECT 45 44 40 46 CONECT 46 45 CONECT 47 44 CONECT 48 36 49 CONECT 49 48 CONECT 50 32 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 57 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 53 CONECT 58 28 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 24 CONECT 63 8 64 65 CONECT 64 63 4 CONECT 65 63 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 70 CONECT 75 2 CONECT 76 1 MASTER 0 0 0 0 0 0 0 0 76 0 158 0 END SMILES for NP0069998 (Isopyoverdin)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCN2C3=CC(O)=C(O)C=C3C=C(NC(=O)CC[C@H](N)C(O)=O)C2=N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O INCHI for NP0069998 (Isopyoverdin)InChI=1S/C44H60N12O20/c1-19(37(66)51-28(16-35(64)65)41(70)49-23(5-3-10-55(75)20(2)58)38(67)53-29(18-57)42(71)50-25-6-4-11-56(76)43(25)72)46-40(69)27(15-34(62)63)52-39(68)24-9-12-54-30-17-32(60)31(59)14-21(30)13-26(36(54)48-24)47-33(61)8-7-22(45)44(73)74/h13-14,17,19,22-25,27-29,57,59-60,75-76H,3-12,15-16,18,45H2,1-2H3,(H,46,69)(H,47,61)(H,49,70)(H,50,71)(H,51,66)(H,52,68)(H,53,67)(H,62,63)(H,64,65)(H,73,74)/t19-,22-,23+,24-,25-,27-,28-,29-/m0/s1 3D Structure for NP0069998 (Isopyoverdin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H60N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.0280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.40468 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-amino-4-{[(3S)-3-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-amino-4-{[(3S)-3-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCN2C3=CC(O)=C(O)C=C3C=C(NC(=O)CC[C@H](N)C(O)=O)C2=N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H60N12O20/c1-19(37(66)51-28(16-35(64)65)41(70)49-23(5-3-10-55(75)20(2)58)38(67)53-29(18-57)42(71)50-25-6-4-11-56(76)43(25)72)46-40(69)27(15-34(62)63)52-39(68)24-9-12-54-30-17-32(60)31(59)14-21(30)13-26(36(54)48-24)47-33(61)8-7-22(45)44(73)74/h13-14,17,19,22-25,27-29,57,59-60,75-76H,3-12,15-16,18,45H2,1-2H3,(H,46,69)(H,47,61)(H,49,70)(H,50,71)(H,51,66)(H,52,68)(H,53,67)(H,62,63)(H,64,65)(H,73,74)/t19-,22-,23+,24-,25-,27-,28-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DLSCFFOFAHWRFL-DNEAYKPDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
