Showing NP-Card for Sandramycin (NP0014454)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:37:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014454 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sandramycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sandramycin is found in Nocardioides and Nocardioides sp. ATCC 39419. Sandramycin was first documented in 1989 (PMID: 2621159). Based on a literature review very few articles have been published on N-[(3R,7R,16R,23S,27S,36R)-15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-7,27-bis(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]Tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014454 (Sandramycin)
Mrv1652307042107073D
164170 0 0 0 0 999 V2000
-4.8871 6.5873 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 5.7059 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4260 0.1978 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4928 -0.1638 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0224 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9849 -1.9969 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5401 1.9804 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 3.2203 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 4.0461 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7255 3.6294 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 2.3692 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9655 1.3010 2.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0906 1.6919 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9228 4.0730 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 4.0013 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 2.7921 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0296 5.0700 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 26 1 0 0 0 0
66 57 1 0 0 0 0
75 70 1 0 0 0 0
20 15 1 0 0 0 0
64 59 1 0 0 0 0
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88164 1 0 0 0 0
M END
3D MOL for NP0014454 (Sandramycin)
RDKit 3D
164170 0 0 0 0 0 0 0 0999 V2000
-4.8871 6.5873 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 5.7059 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5194 5.7587 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 4.2655 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8850 3.4762 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 4.0654 -2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 2.1000 -1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 1.2476 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 0.1978 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4928 -0.1638 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0224 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1585 0.4541 -2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -0.3891 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6583 -0.8941 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6582 -1.2358 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3170 -1.7418 3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 -2.1027 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6212 -1.9422 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0051 -1.4419 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 -1.0893 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3093 -0.5731 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 -0.2294 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5512 0.2870 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7254 -2.2785 -1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 -3.2764 -2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2131 -4.5175 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -3.5615 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -2.9204 -0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2141 -1.8175 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1394 -5.6527 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 -3.5410 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -3.9247 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7626 -4.3398 -0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 -4.8468 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 -4.2820 -1.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4724 -5.5563 -2.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2262 -6.6673 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -6.0575 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7106 -4.3765 -1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5158 -1.1296 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -0.9808 -0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.1606 -0.8461 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9849 -1.9969 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3674 -0.0695 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 1.1723 0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5401 1.9804 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 3.2203 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 4.0461 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7255 3.6294 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 2.3692 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6138 1.5434 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4352 -0.5225 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6931 -0.4668 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -1.3496 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 0.8580 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 1.3010 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 2.2179 2.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 3.4322 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2696 1.9229 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6608 -3.8449 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -2.4260 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -4.7119 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 -5.9146 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -4.3384 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -3.5753 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -5.3073 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -7.5047 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -6.4491 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -7.1677 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -5.2682 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 -6.9718 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -6.2560 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -1.0105 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -0.2741 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 -2.0444 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 0.6872 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 3.5084 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6404 5.0376 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5627 4.2947 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5620 2.0081 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8018 0.4826 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0906 1.6919 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 2.5473 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 4.0730 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 4.0013 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 2.7921 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6796 1.5521 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 2.8392 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3887 3.5383 2.5880 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
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
9 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 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 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
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43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
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64 65 1 0
65 66 2 0
66 67 1 0
53 68 1 0
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87 4 1 0
22 13 1 0
31 26 1 0
66 57 1 0
75 70 1 0
20 15 1 0
64 59 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 6
3 93 1 0
3 94 1 0
3 95 1 0
4 96 1 1
8 97 1 0
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9 99 1 6
10100 1 0
16101 1 0
17102 1 0
18103 1 0
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21105 1 0
23106 1 0
27107 1 0
27108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
30114 1 0
31115 1 6
34116 1 0
35117 1 0
35118 1 0
39119 1 0
39120 1 0
39121 1 0
40122 1 0
40123 1 0
44124 1 0
44125 1 0
44126 1 0
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46128 1 6
47129 1 0
47130 1 0
47131 1 0
48132 1 0
48133 1 0
48134 1 0
52135 1 0
52136 1 0
53137 1 1
54138 1 0
60139 1 0
61140 1 0
62141 1 0
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65143 1 0
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71145 1 0
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72148 1 0
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73150 1 0
74151 1 0
74152 1 0
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79156 1 0
83157 1 0
83158 1 0
83159 1 0
84160 1 0
84161 1 0
88162 1 0
88163 1 0
88164 1 0
M END
3D SDF for NP0014454 (Sandramycin)
Mrv1652307042107073D
164170 0 0 0 0 999 V2000
-4.8871 6.5873 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 5.7059 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5194 5.7587 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 4.2655 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8850 3.4762 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 4.0654 -2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 2.1000 -1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 1.2476 -0.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4260 0.1978 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4928 -0.1638 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0224 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1585 0.4541 -2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -0.3891 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6583 -0.8941 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6582 -1.2358 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3170 -1.7418 3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 -2.1027 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6212 -1.9422 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0051 -1.4419 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 -1.0893 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3093 -0.5731 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 -0.2294 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5512 0.2870 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -0.9147 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0402 -3.2764 -2.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4461 -3.9247 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -3.8535 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5049 -4.8468 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 -4.2820 -1.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4724 -5.5563 -2.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2262 -6.6673 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -6.0575 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7106 -4.3765 -1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 -2.3276 -2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -1.1296 -1.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8900 -0.9808 -0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0888 -0.2614 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1606 -0.8461 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9849 -1.9969 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3674 -0.0695 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 1.1723 0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5401 1.9804 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 3.2203 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 4.0461 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7255 3.6294 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 2.3692 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6138 1.5434 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5693 0.2887 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4352 -0.5225 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4347 -1.7589 2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -0.4668 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -1.3496 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 0.8580 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 1.3010 2.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1306 2.2179 2.6093 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0188 3.4322 1.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0851 3.0996 0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2696 1.9229 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8258 2.1701 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.3113 -1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 3.1740 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 4.5960 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0433 5.2963 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 5.7472 1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9755 4.2469 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4007 7.4798 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7158 0.8219 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0247 -2.4990 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3845 -2.2303 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0572 -1.3281 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5794 -4.7119 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 -5.9146 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -4.3384 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -3.5753 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -5.3073 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -7.5047 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -6.4491 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -7.1677 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -5.2682 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 -6.9718 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -6.2560 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -1.0105 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -0.2741 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 -2.0444 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 0.6872 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 3.5084 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6404 5.0376 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5627 4.2947 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5620 2.0081 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4017 -0.0827 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7899 -2.4687 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 0.4826 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 1.9568 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 1.6919 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 2.5473 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 4.0730 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 4.0013 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 2.7921 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 3.9728 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 1.5521 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 2.8392 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 5.0700 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 4.9410 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 7.0923 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 6.3082 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 7.4112 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 5.0791 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.7543 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 5.2506 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 3.9517 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 3.5383 2.5880 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
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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
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19 20 2 0 0 0 0
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21 22 2 0 0 0 0
22 23 1 0 0 0 0
9 24 1 0 0 0 0
24 25 2 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
53 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 4 1 0 0 0 0
22 13 1 0 0 0 0
31 26 1 0 0 0 0
66 57 1 0 0 0 0
75 70 1 0 0 0 0
20 15 1 0 0 0 0
64 59 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 6 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 1 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 6 0 0 0
10100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 0 0 0 0
19104 1 0 0 0 0
21105 1 0 0 0 0
23106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 6 0 0 0
34116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
44126 1 0 0 0 0
45127 1 6 0 0 0
46128 1 6 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
48134 1 0 0 0 0
52135 1 0 0 0 0
52136 1 0 0 0 0
53137 1 1 0 0 0
54138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 0 0 0 0
62141 1 0 0 0 0
63142 1 0 0 0 0
65143 1 0 0 0 0
67144 1 0 0 0 0
71145 1 0 0 0 0
71146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
73149 1 0 0 0 0
73150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
75153 1 6 0 0 0
78154 1 0 0 0 0
79155 1 0 0 0 0
79156 1 0 0 0 0
83157 1 0 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
84160 1 0 0 0 0
84161 1 0 0 0 0
88162 1 0 0 0 0
88163 1 0 0 0 0
88164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014454
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C([H])C([H])=C3C([H])=C2O[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40+,41-,42-,51-,52+/m1/s1
> <INCHI_KEY>
WXIVYIYCEBUEHL-HLBGSBEJSA-N
> <FORMULA>
C60H76N12O16
> <MOLECULAR_WEIGHT>
1221.336
> <EXACT_MASS>
1220.550224415
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
126.66928116458655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-N-[(3S,7S,16R,23R,27R,36R)-23-(3-hydroxyquinoline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-bis(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0^{16,21}]tetracontan-3-yl]quinoline-2-carboxamide
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
0.7405753306666666
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.328983417393424
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7269722027729
> <JCHEM_PKA_STRONGEST_BASIC>
-5.769520021273006
> <JCHEM_POLAR_SURFACE_AREA>
357.09999999999997
> <JCHEM_REFRACTIVITY>
310.94840000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(3S,7S,16R,23R,27R,36R)-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0^{16,21}]tetracontan-3-yl]quinoline-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014454 (Sandramycin)
RDKit 3D
164170 0 0 0 0 0 0 0 0999 V2000
-4.8871 6.5873 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 5.7059 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5194 5.7587 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 4.2655 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8850 3.4762 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 4.0654 -2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 2.1000 -1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 1.2476 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 0.1978 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4928 -0.1638 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0224 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1585 0.4541 -2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -0.3891 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6583 -0.8941 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6582 -1.2358 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3170 -1.7418 3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 -2.1027 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6212 -1.9422 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0051 -1.4419 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 -1.0893 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3093 -0.5731 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 -0.2294 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5512 0.2870 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -0.9147 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 -0.5804 -3.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7254 -2.2785 -1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 -3.2764 -2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 -3.8209 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 -4.5175 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -3.5615 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -2.9204 -0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7237 -2.1129 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 -1.8175 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -1.6216 0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -2.2616 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -3.5067 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 -3.9582 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -4.2051 -0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 -5.6527 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 -3.5410 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -3.9247 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -3.8535 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 -4.3398 -0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 -4.8468 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 -4.2820 -1.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4724 -5.5563 -2.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2262 -6.6673 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -6.0575 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -3.6148 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -4.3765 -1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 -2.3276 -2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -1.1296 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -0.9808 -0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0888 -0.2614 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1606 -0.8461 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9849 -1.9969 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3674 -0.0695 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 1.1723 0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5401 1.9804 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 3.2203 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 4.0461 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7255 3.6294 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 2.3692 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6138 1.5434 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5693 0.2887 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4352 -0.5225 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4347 -1.7589 2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -0.4668 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -1.3496 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 0.8580 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 1.3010 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 2.2179 2.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 3.4322 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 3.0996 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2696 1.9229 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8258 2.1701 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.3113 -1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 3.1740 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 4.5960 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 5.2963 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 5.7472 1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 5.4693 0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 6.6204 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 4.5289 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 3.8508 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 2.9156 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 4.1160 0.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 4.2469 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 6.9690 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4007 7.4798 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5525 6.0676 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 6.1218 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 6.6022 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 5.8506 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 4.7791 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 3.8628 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 1.8577 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 0.8219 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 0.7339 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.5472 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2745 -1.8764 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0247 -2.4990 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3845 -2.2303 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0572 -1.3281 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3321 -0.4550 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5237 0.4149 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 -4.0650 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 -2.8632 -3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0753 -2.9481 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 -4.5356 -3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 -5.2606 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 -4.9746 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 -2.8949 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -4.2323 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 -3.8034 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -0.7246 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -1.6004 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -2.4666 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -6.0807 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 -6.0122 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -6.0562 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 -3.8449 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -2.4260 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -4.7119 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 -5.9146 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -4.3384 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -3.5753 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -5.3073 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -7.5047 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -6.4491 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -7.1677 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -5.2682 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 -6.9718 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -6.2560 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -1.0105 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -0.2741 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 -2.0444 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 0.6872 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 3.5084 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6404 5.0376 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5627 4.2947 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5620 2.0081 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4017 -0.0827 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7899 -2.4687 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 0.4826 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 1.9568 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 1.6919 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 2.5473 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 4.0730 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 4.0013 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 2.7921 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 3.9728 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 1.5521 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 2.8392 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 5.0700 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 4.9410 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 7.0923 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 6.3082 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 7.4112 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 5.0791 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.7543 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 5.2506 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 3.9517 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 3.5383 2.5880 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
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
9 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 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 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
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55 56 2 0
55 57 1 0
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60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
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53 68 1 0
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70 71 1 0
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75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
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82 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
87 4 1 0
22 13 1 0
31 26 1 0
66 57 1 0
75 70 1 0
20 15 1 0
64 59 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 6
3 93 1 0
3 94 1 0
3 95 1 0
4 96 1 1
8 97 1 0
8 98 1 0
9 99 1 6
10100 1 0
16101 1 0
17102 1 0
18103 1 0
19104 1 0
21105 1 0
23106 1 0
27107 1 0
27108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
30114 1 0
31115 1 6
34116 1 0
35117 1 0
35118 1 0
39119 1 0
39120 1 0
39121 1 0
40122 1 0
40123 1 0
44124 1 0
44125 1 0
44126 1 0
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46128 1 6
47129 1 0
47130 1 0
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48133 1 0
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52135 1 0
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53137 1 1
54138 1 0
60139 1 0
61140 1 0
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65143 1 0
67144 1 0
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75153 1 6
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79156 1 0
83157 1 0
83158 1 0
83159 1 0
84160 1 0
84161 1 0
88162 1 0
88163 1 0
88164 1 0
M END
PDB for NP0014454 (Sandramycin)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 -4.887 6.587 0.221 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.486 5.706 -0.937 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.519 5.759 -2.053 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.270 4.266 -0.526 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.885 3.476 -1.714 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.466 4.065 -2.762 0.00 0.00 O+0 HETATM 7 O UNK 0 -3.944 2.100 -1.793 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.503 1.248 -0.835 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.426 0.198 -1.425 0.00 0.00 C+0 HETATM 10 N UNK 0 -6.493 -0.164 -0.545 0.00 0.00 N+0 HETATM 11 C UNK 0 -7.884 -0.022 -0.869 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.159 0.454 -2.015 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.942 -0.389 0.029 0.00 0.00 C+0 HETATM 14 N UNK 0 -8.658 -0.894 1.250 0.00 0.00 N+0 HETATM 15 C UNK 0 -9.658 -1.236 2.087 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.317 -1.742 3.328 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.303 -2.103 4.224 0.00 0.00 C+0 HETATM 18 C UNK 0 -11.621 -1.942 3.841 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.005 -1.442 2.617 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.991 -1.089 1.743 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.309 -0.573 0.494 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.256 -0.229 -0.348 0.00 0.00 C+0 HETATM 23 O UNK 0 -10.551 0.287 -1.597 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.710 -0.915 -2.059 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.945 -0.580 -3.042 0.00 0.00 O+0 HETATM 26 N UNK 0 -4.725 -2.279 -1.766 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.040 -3.276 -2.824 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.399 -3.821 -2.401 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.213 -4.518 -1.070 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.714 -3.562 0.013 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.457 -2.920 -0.493 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.724 -2.113 0.471 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.214 -1.817 1.618 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.434 -1.622 0.175 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.496 -2.262 -0.741 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.945 -3.507 -0.149 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.553 -3.958 0.891 0.00 0.00 O+0 HETATM 38 N UNK 0 0.174 -4.205 -0.647 0.00 0.00 N+0 HETATM 39 C UNK 0 0.139 -5.653 -0.689 0.00 0.00 C+0 HETATM 40 C UNK 0 1.380 -3.541 -1.117 0.00 0.00 C+0 HETATM 41 C UNK 0 2.446 -3.925 -0.163 0.00 0.00 C+0 HETATM 42 O UNK 0 2.072 -3.853 1.084 0.00 0.00 O+0 HETATM 43 N UNK 0 3.763 -4.340 -0.469 0.00 0.00 N+0 HETATM 44 C UNK 0 4.505 -4.847 0.706 0.00 0.00 C+0 HETATM 45 C UNK 0 4.382 -4.282 -1.760 0.00 0.00 C+0 HETATM 46 C UNK 0 4.472 -5.556 -2.527 0.00 0.00 C+0 HETATM 47 C UNK 0 5.226 -6.667 -1.884 0.00 0.00 C+0 HETATM 48 C UNK 0 3.159 -6.058 -3.071 0.00 0.00 C+0 HETATM 49 C UNK 0 5.738 -3.615 -1.712 0.00 0.00 C+0 HETATM 50 O UNK 0 6.711 -4.377 -1.349 0.00 0.00 O+0 HETATM 51 O UNK 0 6.013 -2.328 -2.009 0.00 0.00 O+0 HETATM 52 C UNK 0 5.516 -1.130 -1.523 0.00 0.00 C+0 HETATM 53 C UNK 0 5.890 -0.981 -0.067 0.00 0.00 C+0 HETATM 54 N UNK 0 7.089 -0.261 0.186 0.00 0.00 N+0 HETATM 55 C UNK 0 8.161 -0.846 0.965 0.00 0.00 C+0 HETATM 56 O UNK 0 7.985 -1.997 1.396 0.00 0.00 O+0 HETATM 57 C UNK 0 9.367 -0.070 1.200 0.00 0.00 C+0 HETATM 58 N UNK 0 9.491 1.172 0.684 0.00 0.00 N+0 HETATM 59 C UNK 0 10.540 1.980 0.822 0.00 0.00 C+0 HETATM 60 C UNK 0 10.534 3.220 0.237 0.00 0.00 C+0 HETATM 61 C UNK 0 11.627 4.046 0.385 0.00 0.00 C+0 HETATM 62 C UNK 0 12.726 3.629 1.118 0.00 0.00 C+0 HETATM 63 C UNK 0 12.719 2.369 1.705 0.00 0.00 C+0 HETATM 64 C UNK 0 11.614 1.543 1.551 0.00 0.00 C+0 HETATM 65 C UNK 0 11.569 0.289 2.112 0.00 0.00 C+0 HETATM 66 C UNK 0 10.435 -0.523 1.933 0.00 0.00 C+0 HETATM 67 O UNK 0 10.435 -1.759 2.507 0.00 0.00 O+0 HETATM 68 C UNK 0 4.693 -0.467 0.661 0.00 0.00 C+0 HETATM 69 O UNK 0 3.914 -1.350 1.154 0.00 0.00 O+0 HETATM 70 N UNK 0 4.336 0.858 0.861 0.00 0.00 N+0 HETATM 71 C UNK 0 3.966 1.301 2.217 0.00 0.00 C+0 HETATM 72 C UNK 0 5.131 2.218 2.609 0.00 0.00 C+0 HETATM 73 C UNK 0 5.019 3.432 1.716 0.00 0.00 C+0 HETATM 74 C UNK 0 5.085 3.100 0.264 0.00 0.00 C+0 HETATM 75 C UNK 0 4.270 1.923 -0.140 0.00 0.00 C+0 HETATM 76 C UNK 0 2.826 2.170 -0.343 0.00 0.00 C+0 HETATM 77 O UNK 0 2.256 1.311 -1.122 0.00 0.00 O+0 HETATM 78 N UNK 0 2.014 3.174 0.179 0.00 0.00 N+0 HETATM 79 C UNK 0 2.065 4.596 0.017 0.00 0.00 C+0 HETATM 80 C UNK 0 1.043 5.296 0.861 0.00 0.00 C+0 HETATM 81 O UNK 0 1.460 5.747 1.981 0.00 0.00 O+0 HETATM 82 N UNK 0 -0.312 5.469 0.481 0.00 0.00 N+0 HETATM 83 C UNK 0 -1.052 6.620 0.960 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.011 4.529 -0.376 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.998 3.851 0.493 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.520 2.916 1.235 0.00 0.00 O+0 HETATM 87 N UNK 0 -3.373 4.116 0.593 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.975 4.247 1.934 0.00 0.00 C+0 HETATM 89 H UNK 0 -3.978 6.969 0.704 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.401 7.480 -0.217 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.553 6.068 0.937 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.537 6.122 -1.324 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.235 6.602 -1.909 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.984 5.851 -3.023 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.036 4.779 -2.063 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.284 3.863 -0.224 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.148 1.858 -0.163 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.716 0.822 -0.193 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.945 0.734 -2.293 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.287 -0.547 0.398 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.274 -1.876 3.651 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.025 -2.499 5.199 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.384 -2.230 4.562 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.057 -1.328 2.350 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.332 -0.455 0.218 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.524 0.415 -1.897 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.272 -4.065 -2.756 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.028 -2.863 -3.822 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.075 -2.948 -2.231 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.814 -4.536 -3.108 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.406 -5.261 -1.197 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.145 -4.975 -0.745 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.489 -2.895 0.375 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.405 -4.232 0.863 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.767 -3.803 -0.726 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.102 -0.725 0.646 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.656 -1.600 -0.953 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.978 -2.467 -1.739 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.722 -6.081 -0.157 0.00 0.00 H+0 HETATM 120 H UNK 0 0.085 -6.012 -1.747 0.00 0.00 H+0 HETATM 121 H UNK 0 1.047 -6.056 -0.177 0.00 0.00 H+0 HETATM 122 H UNK 0 1.661 -3.845 -2.140 0.00 0.00 H+0 HETATM 123 H UNK 0 1.245 -2.426 -1.093 0.00 0.00 H+0 HETATM 124 H UNK 0 5.579 -4.712 0.628 0.00 0.00 H+0 HETATM 125 H UNK 0 4.273 -5.915 0.862 0.00 0.00 H+0 HETATM 126 H UNK 0 4.114 -4.338 1.642 0.00 0.00 H+0 HETATM 127 H UNK 0 3.780 -3.575 -2.405 0.00 0.00 H+0 HETATM 128 H UNK 0 5.077 -5.307 -3.484 0.00 0.00 H+0 HETATM 129 H UNK 0 4.492 -7.505 -1.671 0.00 0.00 H+0 HETATM 130 H UNK 0 5.719 -6.449 -0.939 0.00 0.00 H+0 HETATM 131 H UNK 0 5.941 -7.168 -2.614 0.00 0.00 H+0 HETATM 132 H UNK 0 2.703 -5.268 -3.733 0.00 0.00 H+0 HETATM 133 H UNK 0 3.296 -6.972 -3.695 0.00 0.00 H+0 HETATM 134 H UNK 0 2.421 -6.256 -2.273 0.00 0.00 H+0 HETATM 135 H UNK 0 4.404 -1.010 -1.680 0.00 0.00 H+0 HETATM 136 H UNK 0 6.027 -0.274 -2.059 0.00 0.00 H+0 HETATM 137 H UNK 0 6.050 -2.044 0.318 0.00 0.00 H+0 HETATM 138 H UNK 0 7.235 0.687 -0.170 0.00 0.00 H+0 HETATM 139 H UNK 0 9.659 3.508 -0.330 0.00 0.00 H+0 HETATM 140 H UNK 0 11.640 5.038 -0.068 0.00 0.00 H+0 HETATM 141 H UNK 0 13.563 4.295 1.215 0.00 0.00 H+0 HETATM 142 H UNK 0 13.562 2.008 2.290 0.00 0.00 H+0 HETATM 143 H UNK 0 12.402 -0.083 2.692 0.00 0.00 H+0 HETATM 144 H UNK 0 9.790 -2.469 2.524 0.00 0.00 H+0 HETATM 145 H UNK 0 3.802 0.483 2.910 0.00 0.00 H+0 HETATM 146 H UNK 0 3.077 1.957 2.089 0.00 0.00 H+0 HETATM 147 H UNK 0 6.091 1.692 2.509 0.00 0.00 H+0 HETATM 148 H UNK 0 4.933 2.547 3.649 0.00 0.00 H+0 HETATM 149 H UNK 0 5.923 4.073 1.948 0.00 0.00 H+0 HETATM 150 H UNK 0 4.156 4.001 2.056 0.00 0.00 H+0 HETATM 151 H UNK 0 6.173 2.792 0.084 0.00 0.00 H+0 HETATM 152 H UNK 0 4.955 3.973 -0.357 0.00 0.00 H+0 HETATM 153 H UNK 0 4.680 1.552 -1.113 0.00 0.00 H+0 HETATM 154 H UNK 0 1.204 2.839 0.812 0.00 0.00 H+0 HETATM 155 H UNK 0 3.030 5.070 0.272 0.00 0.00 H+0 HETATM 156 H UNK 0 1.844 4.941 -1.024 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.645 7.092 0.155 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.699 6.308 1.813 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.365 7.411 1.362 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.460 5.079 -1.205 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.302 3.754 -0.763 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.788 5.251 2.351 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.038 3.952 1.930 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.389 3.538 2.588 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 4 92 CONECT 3 2 93 94 95 CONECT 4 2 5 87 96 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 97 98 CONECT 9 8 10 24 99 CONECT 10 9 11 100 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 22 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 101 CONECT 17 16 18 102 CONECT 18 17 19 103 CONECT 19 18 20 104 CONECT 20 19 21 15 CONECT 21 20 22 105 CONECT 22 21 23 13 CONECT 23 22 106 CONECT 24 9 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 107 108 CONECT 28 27 29 109 110 CONECT 29 28 30 111 112 CONECT 30 29 31 113 114 CONECT 31 30 32 26 115 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 116 CONECT 35 34 36 117 118 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 119 120 121 CONECT 40 38 41 122 123 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 124 125 126 CONECT 45 43 46 49 127 CONECT 46 45 47 48 128 CONECT 47 46 129 130 131 CONECT 48 46 132 133 134 CONECT 49 45 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 135 136 CONECT 53 52 54 68 137 CONECT 54 53 55 138 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 66 CONECT 58 57 59 CONECT 59 58 60 64 CONECT 60 59 61 139 CONECT 61 60 62 140 CONECT 62 61 63 141 CONECT 63 62 64 142 CONECT 64 63 65 59 CONECT 65 64 66 143 CONECT 66 65 67 57 CONECT 67 66 144 CONECT 68 53 69 70 CONECT 69 68 CONECT 70 68 71 75 CONECT 71 70 72 145 146 CONECT 72 71 73 147 148 CONECT 73 72 74 149 150 CONECT 74 73 75 151 152 CONECT 75 74 76 70 153 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 154 CONECT 79 78 80 155 156 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 CONECT 83 82 157 158 159 CONECT 84 82 85 160 161 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 4 CONECT 88 87 162 163 164 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 10 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 21 CONECT 106 23 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 31 CONECT 116 34 CONECT 117 35 CONECT 118 35 CONECT 119 39 CONECT 120 39 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 44 CONECT 125 44 CONECT 126 44 CONECT 127 45 CONECT 128 46 CONECT 129 47 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 48 CONECT 134 48 CONECT 135 52 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 63 CONECT 143 65 CONECT 144 67 CONECT 145 71 CONECT 146 71 CONECT 147 72 CONECT 148 72 CONECT 149 73 CONECT 150 73 CONECT 151 74 CONECT 152 74 CONECT 153 75 CONECT 154 78 CONECT 155 79 CONECT 156 79 CONECT 157 83 CONECT 158 83 CONECT 159 83 CONECT 160 84 CONECT 161 84 CONECT 162 88 CONECT 163 88 CONECT 164 88 MASTER 0 0 0 0 0 0 0 0 164 0 340 0 END SMILES for NP0014454 (Sandramycin)[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C([H])C([H])=C3C([H])=C2O[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014454 (Sandramycin)InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40+,41-,42-,51-,52+/m1/s1 3D Structure for NP0014454 (Sandramycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H76N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.55022 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-N-[(3S,7S,16R,23R,27R,36R)-23-(3-hydroxyquinoline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-bis(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0^{16,21}]tetracontan-3-yl]quinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-hydroxy-N-[(3S,7S,16R,23R,27R,36R)-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0^{16,21}]tetracontan-3-yl]quinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H]1N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@H](COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@@H](COC1=O)NC(=O)C1=NC2=CC=CC=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40+,41-,42-,51-,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WXIVYIYCEBUEHL-HLBGSBEJSA-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 | NPA020711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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