Showing NP-Card for Kistamicin B (NP0022854)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:01:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kistamicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kistamicin B is found in Microtetraspora and Microtetraspora parvosata subsp. kistnae nov. (ATCC 55076). It was first documented in 1993 (PMID: 8294237). Based on a literature review very few articles have been published on 34-chloro-25-(3,5-dihydroxyphenyl)-23,26,29,38,44,46,51-heptahydroxy-22-{[1-hydroxy-3-(4-hydroxyphenyl)-2-{[(2-phenylethyl)-C-hydroxycarbonimidoyl]amino}propylidene]amino}-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2³,⁶.2³²,³⁵.1⁸,¹².1¹³,¹⁷.1³⁷,⁴¹.0¹⁰,²⁸.0¹⁶,²⁰]Tripentaconta-3,5,8,10,12(51),13(50),14,16,19,23,26,29,32,34,37,39,41(47),43,45,48,52-henicosaene-42-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022854 (Kistamicin B)
Mrv1652307042108113D
156167 0 0 0 0 999 V2000
8.6493 -0.5269 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -0.9890 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 -0.2854 0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.9651 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9926 1.9697 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0107 3.2824 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8221 4.2970 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8310 5.5395 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9710 5.7268 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1279 4.6999 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1430 3.4832 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4565 -2.1838 1.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2388 -2.9197 1.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0806 -4.0375 0.6407 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1092 -3.6616 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3059 -3.6220 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3509 -3.2829 -2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 -2.9706 -3.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 -2.6282 -4.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 -3.0101 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -3.3514 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 -2.0575 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2258 -0.8131 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -2.5092 1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 -1.5124 2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7593 -1.2226 3.6748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9569 0.0602 3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 1.2321 3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 2.1276 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 1.4569 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 1.9276 3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 1.0707 3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -0.2039 4.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6547 4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 0.1587 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.1815 2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 0.5744 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 0.7336 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 1.5415 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 2.1076 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9436 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 2.5547 4.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 2.9271 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 2.2245 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 2.3991 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 1.6834 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 0.8295 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6187 0.6914 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 1.4290 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2237 -0.1225 1.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7417 -1.5562 0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3643 -1.8715 1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -1.6183 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 -0.9043 1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 -1.9313 -0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8454 -1.7632 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.2094 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 -1.9000 -1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 0.0351 -0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5300 -0.0841 -1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -0.6918 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -1.9131 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -0.4024 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 0.3965 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 1.7366 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 2.5490 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 3.8947 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 1.9601 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 0.6265 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 0.0268 -3.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -0.1663 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.5802 0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -1.9214 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -2.8352 2.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8968 -1.3122 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 -2.1300 -2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6290 -1.4432 -3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7064 -0.0843 -3.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 0.7242 -2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 2.5284 -2.9867 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9813 0.0502 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8238 0.4474 -4.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0290 0.5053 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3654 -0.5314 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4233 -0.3965 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1067 0.8180 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8083 1.8936 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7130 1.6722 -3.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4174 2.7675 -4.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8365 -1.2412 -0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1053 -1.9378 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3588 -3.1302 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0561 -1.1310 -1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0179 -2.1841 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6279 -2.2988 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9902 -3.1402 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6500 -0.6516 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9815 1.3877 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7679 0.8073 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2740 2.1427 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9579 1.6137 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5181 4.1829 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4764 6.3449 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9527 6.6933 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4616 4.8894 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 2.6961 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3211 -2.5628 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3454 -3.4177 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2018 -4.6853 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -4.7319 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2703 -3.8617 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2960 -3.2494 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3416 -1.6875 -5.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 -2.7633 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -3.3735 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 -3.4894 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -0.5542 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -1.1286 4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -2.0336 4.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 1.5275 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 3.1061 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 3.0366 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 -1.0405 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -1.7027 4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 -0.2636 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 1.8103 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 3.1074 4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 3.0783 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7523 2.0058 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 0.1199 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 1.2051 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6020 0.0332 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1714 0.0153 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 -1.8921 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.7224 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -3.0527 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 -2.3426 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 0.6146 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 0.4265 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 0.1963 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 2.2258 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 4.4007 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 2.5775 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 0.5820 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -1.2138 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -2.3509 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -3.2445 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1639 -2.2353 -4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3900 0.8850 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9323 -1.6040 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9832 0.9710 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3486 2.8120 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9261 3.6089 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2485 -0.5919 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0355 -1.2315 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6215 -3.0005 0.4387 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
2 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 2 0 0 0 0
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34 35 2 0 0 0 0
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41 42 1 0 0 0 0
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43 44 1 0 0 0 0
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45 46 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 2 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
63 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
55 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
78 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
90 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
11 6 1 0 0 0 0
21 15 1 0 0 0 0
73 25 1 0 0 0 0
81 75 1 0 0 0 0
88 83 2 0 0 0 0
35 27 1 0 0 0 0
41 36 1 0 0 0 0
49 44 1 0 0 0 0
95 51 1 0 0 0 0
35 30 1 0 0 0 0
59 38 1 0 0 0 0
71 64 1 0 0 0 0
3 97 1 0 0 0 0
4 98 1 0 0 0 0
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5100 1 0 0 0 0
5101 1 0 0 0 0
7102 1 0 0 0 0
8103 1 0 0 0 0
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10105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 1 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 0 0 0 0
21115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 6 0 0 0
26118 1 0 0 0 0
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28120 1 0 0 0 0
29121 1 0 0 0 0
31122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 0 0 0 0
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50132 1 0 0 0 0
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51134 1 1 0 0 0
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56137 1 0 0 0 0
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90154 1 1 0 0 0
93155 1 0 0 0 0
94156 1 0 0 0 0
M END
3D MOL for NP0022854 (Kistamicin B)
RDKit 3D
156167 0 0 0 0 0 0 0 0999 V2000
8.6493 -0.5269 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -0.9890 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 -0.2854 0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.9651 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9926 1.9697 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0107 3.2824 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8221 4.2970 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8310 5.5395 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9710 5.7268 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1279 4.6999 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1430 3.4832 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4565 -2.1838 1.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2388 -2.9197 1.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0806 -4.0375 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1092 -3.6616 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3059 -3.6220 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3509 -3.2829 -2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 -2.9706 -3.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 -2.6282 -4.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 -3.0101 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -3.3514 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 -2.0575 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2258 -0.8131 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -2.5092 1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 -1.5124 2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7593 -1.2226 3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 0.0602 3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 1.2321 3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 2.1276 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 1.4569 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 1.9276 3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 1.0707 3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -0.2039 4.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6547 4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 0.1587 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.1815 2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 0.5744 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 0.7336 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 1.5415 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 2.1076 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9436 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 2.5547 4.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 2.9271 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 2.2245 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 2.3991 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 1.6834 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 0.8295 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022854 (Kistamicin B)
Mrv1652307042108113D
156167 0 0 0 0 999 V2000
8.6493 -0.5269 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -0.9890 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9926 1.9697 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0107 3.2824 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8221 4.2970 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1430 3.4832 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6620 -1.5124 2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5995 0.1963 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4863 4.4007 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 2.5775 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 0.5820 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -1.2138 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -2.3509 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3900 0.8850 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9323 -1.6040 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9832 0.9710 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9261 3.6089 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6215 -3.0005 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
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63 72 1 0 0 0 0
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84 85 2 0 0 0 0
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86 87 2 0 0 0 0
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90 91 1 0 0 0 0
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11 6 1 0 0 0 0
21 15 1 0 0 0 0
73 25 1 0 0 0 0
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88 83 2 0 0 0 0
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35 30 1 0 0 0 0
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71 64 1 0 0 0 0
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5101 1 0 0 0 0
7102 1 0 0 0 0
8103 1 0 0 0 0
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10105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 1 0 0 0
14109 1 0 0 0 0
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16111 1 0 0 0 0
17112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 0 0 0 0
21115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 6 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
28120 1 0 0 0 0
29121 1 0 0 0 0
31122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 0 0 0 0
37125 1 0 0 0 0
39126 1 0 0 0 0
42127 1 0 0 0 0
45128 1 0 0 0 0
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48130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 1 0 0 0
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56137 1 0 0 0 0
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60139 1 0 0 0 0
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71145 1 0 0 0 0
72146 1 0 0 0 0
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86151 1 0 0 0 0
87152 1 0 0 0 0
89153 1 0 0 0 0
90154 1 1 0 0 0
93155 1 0 0 0 0
94156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022854
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)N([H])C([H])([H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C([H])([H])C4=C([H])N([H])C5=C([H])C(=C([H])C([H])=C45)C4=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C2([H])[H])=C4O[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(OC3=C(O[H])C([H])=C([H])C1=C3[H])C(Cl)=C2[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H60ClN9O16/c71-49-27-38-12-19-55(49)96-56-30-39(11-18-54(56)84)61(69(92)93)80-64(87)51-22-36-8-15-46(16-9-36)95-57-31-41-26-48(62(57)85)37-10-17-47-42(33-73-50(47)28-37)29-53(74-63(86)52(23-35-6-13-43(81)14-7-35)76-70(94)72-21-20-34-4-2-1-3-5-34)65(88)77-59(40-24-44(82)32-45(83)25-40)67(90)79-60(41)68(91)78-58(38)66(89)75-51/h1-19,24-28,30-33,51-53,58-61,73,81-85H,20-23,29H2,(H,74,86)(H,75,89)(H,77,88)(H,78,91)(H,79,90)(H,80,87)(H,92,93)(H2,72,76,94)/t51-,52+,53+,58+,59-,60+,61-/m0/s1
> <INCHI_KEY>
ACUGLGSAQKAJRT-UHFFFAOYSA-N
> <FORMULA>
C70H60ClN9O16
> <MOLECULAR_WEIGHT>
1318.75
> <EXACT_MASS>
1317.3846546
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
133.5147449284111
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,22R,25S,28R,31R,42S)-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-22-[(2R)-3-(4-hydroxyphenyl)-2-{[(2-phenylethyl)carbamoyl]amino}propanamido]-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid
> <ALOGPS_LOGP>
4.73
> <JCHEM_LOGP>
6.276968253333331
> <ALOGPS_LOGS>
-5.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.8949857849663685
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3382242565065274
> <JCHEM_PKA_STRONGEST_BASIC>
-5.676376773464569
> <JCHEM_POLAR_SURFACE_AREA>
388.42999999999995
> <JCHEM_REFRACTIVITY>
345.21910000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,22R,25S,28R,31R,42S)-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-22-[(2R)-3-(4-hydroxyphenyl)-2-{[(2-phenylethyl)carbamoyl]amino}propanamido]-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022854 (Kistamicin B)
RDKit 3D
156167 0 0 0 0 0 0 0 0999 V2000
8.6493 -0.5269 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -0.9890 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 -0.2854 0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.9651 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9926 1.9697 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0107 3.2824 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8221 4.2970 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8310 5.5395 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9710 5.7268 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1279 4.6999 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1430 3.4832 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4565 -2.1838 1.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2388 -2.9197 1.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0806 -4.0375 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1092 -3.6616 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3059 -3.6220 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3509 -3.2829 -2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 -2.9706 -3.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 -2.6282 -4.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 -3.0101 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -3.3514 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 -2.0575 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2258 -0.8131 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -2.5092 1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 -1.5124 2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7593 -1.2226 3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 0.0602 3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 1.2321 3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 2.1276 3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 1.4569 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 1.9276 3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 1.0707 3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -0.2039 4.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6547 4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 0.1587 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.1815 2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 0.5744 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 0.7336 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 1.5415 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 2.1076 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6229 2.5547 4.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 2.9271 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 2.2245 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 2.3991 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 1.6834 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 0.8295 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4246 1.4290 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7417 -1.5562 0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6445 -0.6918 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -1.9131 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -0.4024 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 0.3965 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 1.7366 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 2.5490 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 3.8947 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 1.9601 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 0.6265 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 0.0268 -3.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -0.1663 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.5802 0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -1.9214 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -2.8352 2.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8968 -1.3122 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 -2.1300 -2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6290 -1.4432 -3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7064 -0.0843 -3.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 0.7242 -2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 2.5284 -2.9867 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9813 0.0502 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8238 0.4474 -4.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0290 0.5053 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3654 -0.5314 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7130 1.6722 -3.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4174 2.7675 -4.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8365 -1.2412 -0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1053 -1.9378 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3588 -3.1302 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0561 -1.1310 -1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0179 -2.1841 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6279 -2.2988 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9902 -3.1402 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6500 -0.6516 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9815 1.3877 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7679 0.8073 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2740 2.1427 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9579 1.6137 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5181 4.1829 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4764 6.3449 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9527 6.6933 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4616 4.8894 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 2.6961 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3211 -2.5628 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3454 -3.4177 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2018 -4.6853 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -4.7319 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2703 -3.8617 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2960 -3.2494 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3416 -1.6875 -5.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 -2.7633 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -3.3735 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 -3.4894 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -0.5542 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -1.1286 4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -2.0336 4.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 1.5275 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 3.1061 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 3.0366 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 -1.0405 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -1.7027 4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 -0.2636 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 1.8103 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 3.1074 4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 3.0783 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7523 2.0058 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 0.1199 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 1.2051 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6020 0.0332 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1714 0.0153 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1558 -1.8921 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.7224 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -3.0527 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3251 0.6146 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 0.4265 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 0.1963 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 2.2258 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 4.4007 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 2.5775 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 0.5820 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -1.2138 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -2.3509 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -3.2445 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3486 2.8120 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9261 3.6089 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2485 -0.5919 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0355 -1.2315 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6215 -3.0005 0.4387 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 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
32 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
40 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 1 0
66 68 2 0
68 69 1 0
69 70 1 0
69 71 2 0
63 72 1 0
72 73 1 0
73 74 2 0
55 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
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79 81 2 0
78 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 1 0
85 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
90 94 1 0
94 95 1 0
95 96 2 0
11 6 1 0
21 15 1 0
73 25 1 0
81 75 1 0
88 83 2 0
35 27 1 0
41 36 1 0
49 44 1 0
95 51 1 0
35 30 1 0
59 38 1 0
71 64 1 0
3 97 1 0
4 98 1 0
4 99 1 0
5100 1 0
5101 1 0
7102 1 0
8103 1 0
9104 1 0
10105 1 0
11106 1 0
12107 1 0
13108 1 1
14109 1 0
14110 1 0
16111 1 0
17112 1 0
19113 1 0
20114 1 0
21115 1 0
24116 1 0
25117 1 6
26118 1 0
26119 1 0
28120 1 0
29121 1 0
31122 1 0
33123 1 0
34124 1 0
37125 1 0
39126 1 0
42127 1 0
45128 1 0
46129 1 0
48130 1 0
49131 1 0
50132 1 0
50133 1 0
51134 1 1
52135 1 0
55136 1 6
56137 1 0
59138 1 6
60139 1 0
63140 1 1
65141 1 0
67142 1 0
68143 1 0
70144 1 0
71145 1 0
72146 1 0
76147 1 0
77148 1 0
81149 1 0
84150 1 0
86151 1 0
87152 1 0
89153 1 0
90154 1 1
93155 1 0
94156 1 0
M END
PDB for NP0022854 (Kistamicin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 O UNK 0 8.649 -0.527 0.046 0.00 0.00 O+0 HETATM 2 C UNK 0 9.600 -0.989 0.710 0.00 0.00 C+0 HETATM 3 N UNK 0 10.835 -0.285 0.699 0.00 0.00 N+0 HETATM 4 C UNK 0 10.967 0.965 -0.028 0.00 0.00 C+0 HETATM 5 C UNK 0 9.993 1.970 0.576 0.00 0.00 C+0 HETATM 6 C UNK 0 10.011 3.282 -0.098 0.00 0.00 C+0 HETATM 7 C UNK 0 10.822 4.297 0.295 0.00 0.00 C+0 HETATM 8 C UNK 0 10.831 5.540 -0.321 0.00 0.00 C+0 HETATM 9 C UNK 0 9.971 5.727 -1.375 0.00 0.00 C+0 HETATM 10 C UNK 0 9.128 4.700 -1.797 0.00 0.00 C+0 HETATM 11 C UNK 0 9.143 3.483 -1.167 0.00 0.00 C+0 HETATM 12 N UNK 0 9.457 -2.184 1.463 0.00 0.00 N+0 HETATM 13 C UNK 0 8.239 -2.920 1.598 0.00 0.00 C+0 HETATM 14 C UNK 0 8.081 -4.037 0.641 0.00 0.00 C+0 HETATM 15 C UNK 0 8.109 -3.662 -0.786 0.00 0.00 C+0 HETATM 16 C UNK 0 9.306 -3.622 -1.484 0.00 0.00 C+0 HETATM 17 C UNK 0 9.351 -3.283 -2.819 0.00 0.00 C+0 HETATM 18 C UNK 0 8.172 -2.971 -3.494 0.00 0.00 C+0 HETATM 19 O UNK 0 8.225 -2.628 -4.840 0.00 0.00 O+0 HETATM 20 C UNK 0 6.977 -3.010 -2.799 0.00 0.00 C+0 HETATM 21 C UNK 0 6.967 -3.351 -1.470 0.00 0.00 C+0 HETATM 22 C UNK 0 7.064 -2.058 1.811 0.00 0.00 C+0 HETATM 23 O UNK 0 7.226 -0.813 1.928 0.00 0.00 O+0 HETATM 24 N UNK 0 5.718 -2.509 1.906 0.00 0.00 N+0 HETATM 25 C UNK 0 4.662 -1.512 2.128 0.00 0.00 C+0 HETATM 26 C UNK 0 4.759 -1.223 3.675 0.00 0.00 C+0 HETATM 27 C UNK 0 3.957 0.060 3.847 0.00 0.00 C+0 HETATM 28 C UNK 0 4.486 1.232 3.386 0.00 0.00 C+0 HETATM 29 N UNK 0 3.463 2.128 3.282 0.00 0.00 N+0 HETATM 30 C UNK 0 2.350 1.457 3.689 0.00 0.00 C+0 HETATM 31 C UNK 0 1.023 1.928 3.570 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.034 1.071 3.847 0.00 0.00 C+0 HETATM 33 C UNK 0 0.289 -0.204 4.280 0.00 0.00 C+0 HETATM 34 C UNK 0 1.630 -0.655 4.383 0.00 0.00 C+0 HETATM 35 C UNK 0 2.633 0.159 4.067 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.332 1.182 2.968 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.242 0.574 1.672 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.162 0.734 0.647 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.285 1.542 0.911 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.401 2.108 2.162 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.471 1.944 3.143 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.623 2.555 4.412 0.00 0.00 O+0 HETATM 43 O UNK 0 -4.556 2.927 2.584 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.830 2.224 2.291 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.332 2.399 1.050 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.515 1.683 0.669 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.136 0.830 1.559 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.619 0.691 2.822 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.425 1.429 3.168 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.224 -0.123 1.037 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.742 -1.556 0.983 0.00 0.00 C+0 HETATM 52 N UNK 0 -7.364 -1.871 1.013 0.00 0.00 N+0 HETATM 53 C UNK 0 -6.097 -1.618 0.577 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.317 -0.904 1.387 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.243 -1.931 -0.643 0.00 0.00 C+0 HETATM 56 N UNK 0 -3.845 -1.763 -0.396 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.723 -1.209 -0.908 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.126 -1.900 -1.873 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.916 0.035 -0.677 0.00 0.00 C+0 HETATM 60 N UNK 0 -0.530 -0.084 -1.135 0.00 0.00 N+0 HETATM 61 C UNK 0 0.645 -0.692 -0.711 0.00 0.00 C+0 HETATM 62 O UNK 0 0.866 -1.913 -1.233 0.00 0.00 O+0 HETATM 63 C UNK 0 1.807 -0.402 0.183 0.00 0.00 C+0 HETATM 64 C UNK 0 2.778 0.397 -0.668 0.00 0.00 C+0 HETATM 65 C UNK 0 2.936 1.737 -0.411 0.00 0.00 C+0 HETATM 66 C UNK 0 3.789 2.549 -1.149 0.00 0.00 C+0 HETATM 67 O UNK 0 3.966 3.895 -0.911 0.00 0.00 O+0 HETATM 68 C UNK 0 4.494 1.960 -2.176 0.00 0.00 C+0 HETATM 69 C UNK 0 4.357 0.627 -2.455 0.00 0.00 C+0 HETATM 70 O UNK 0 5.055 0.027 -3.480 0.00 0.00 O+0 HETATM 71 C UNK 0 3.486 -0.166 -1.689 0.00 0.00 C+0 HETATM 72 N UNK 0 2.561 -1.580 0.556 0.00 0.00 N+0 HETATM 73 C UNK 0 3.360 -1.921 1.653 0.00 0.00 C+0 HETATM 74 O UNK 0 2.809 -2.835 2.440 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.897 -1.312 -1.875 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.719 -2.130 -2.613 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.629 -1.443 -3.468 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.706 -0.084 -3.574 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.917 0.724 -2.921 0.00 0.00 C+0 HETATM 80 Cl UNK 0 -6.623 2.528 -2.987 0.00 0.00 Cl+0 HETATM 81 C UNK 0 -5.981 0.050 -2.034 0.00 0.00 C+0 HETATM 82 O UNK 0 -8.824 0.447 -4.432 0.00 0.00 O+0 HETATM 83 C UNK 0 -10.029 0.505 -3.504 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.365 -0.531 -2.700 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.423 -0.397 -1.813 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.107 0.818 -1.829 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.808 1.894 -2.649 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.713 1.672 -3.499 0.00 0.00 C+0 HETATM 89 O UNK 0 -10.417 2.768 -4.324 0.00 0.00 O+0 HETATM 90 C UNK 0 -11.836 -1.241 -0.674 0.00 0.00 C+0 HETATM 91 C UNK 0 -13.105 -1.938 -1.122 0.00 0.00 C+0 HETATM 92 O UNK 0 -13.359 -3.130 -0.962 0.00 0.00 O+0 HETATM 93 O UNK 0 -14.056 -1.131 -1.775 0.00 0.00 O+0 HETATM 94 N UNK 0 -11.018 -2.184 -0.027 0.00 0.00 N+0 HETATM 95 C UNK 0 -9.628 -2.299 0.077 0.00 0.00 C+0 HETATM 96 O UNK 0 -8.990 -3.140 -0.685 0.00 0.00 O+0 HETATM 97 H UNK 0 11.650 -0.652 1.199 0.00 0.00 H+0 HETATM 98 H UNK 0 11.982 1.388 0.082 0.00 0.00 H+0 HETATM 99 H UNK 0 10.768 0.807 -1.093 0.00 0.00 H+0 HETATM 100 H UNK 0 10.274 2.143 1.659 0.00 0.00 H+0 HETATM 101 H UNK 0 8.958 1.614 0.609 0.00 0.00 H+0 HETATM 102 H UNK 0 11.518 4.183 1.130 0.00 0.00 H+0 HETATM 103 H UNK 0 11.476 6.345 -0.004 0.00 0.00 H+0 HETATM 104 H UNK 0 9.953 6.693 -1.880 0.00 0.00 H+0 HETATM 105 H UNK 0 8.462 4.889 -2.648 0.00 0.00 H+0 HETATM 106 H UNK 0 8.471 2.696 -1.520 0.00 0.00 H+0 HETATM 107 H UNK 0 10.321 -2.563 1.963 0.00 0.00 H+0 HETATM 108 H UNK 0 8.345 -3.418 2.650 0.00 0.00 H+0 HETATM 109 H UNK 0 7.202 -4.685 0.870 0.00 0.00 H+0 HETATM 110 H UNK 0 8.963 -4.732 0.782 0.00 0.00 H+0 HETATM 111 H UNK 0 10.270 -3.862 -1.005 0.00 0.00 H+0 HETATM 112 H UNK 0 10.296 -3.249 -3.370 0.00 0.00 H+0 HETATM 113 H UNK 0 8.342 -1.688 -5.165 0.00 0.00 H+0 HETATM 114 H UNK 0 6.070 -2.763 -3.335 0.00 0.00 H+0 HETATM 115 H UNK 0 6.026 -3.373 -0.947 0.00 0.00 H+0 HETATM 116 H UNK 0 5.471 -3.489 1.820 0.00 0.00 H+0 HETATM 117 H UNK 0 5.070 -0.554 1.724 0.00 0.00 H+0 HETATM 118 H UNK 0 5.762 -1.129 4.008 0.00 0.00 H+0 HETATM 119 H UNK 0 4.219 -2.034 4.157 0.00 0.00 H+0 HETATM 120 H UNK 0 5.505 1.528 3.115 0.00 0.00 H+0 HETATM 121 H UNK 0 3.570 3.106 2.954 0.00 0.00 H+0 HETATM 122 H UNK 0 1.029 3.037 3.305 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.370 -1.040 4.694 0.00 0.00 H+0 HETATM 124 H UNK 0 1.602 -1.703 4.761 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.466 -0.264 1.527 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.056 1.810 0.107 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.422 3.107 4.568 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.005 3.078 0.213 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.752 2.006 -0.373 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.942 0.120 3.734 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.170 1.205 4.245 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.602 0.033 0.049 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.171 0.015 1.642 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.156 -1.892 2.076 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.304 -2.722 1.812 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.276 -3.053 -0.643 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.640 -2.343 0.557 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.325 0.615 -1.573 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.352 0.427 -2.127 0.00 0.00 H+0 HETATM 140 H UNK 0 1.599 0.196 1.056 0.00 0.00 H+0 HETATM 141 H UNK 0 2.383 2.226 0.400 0.00 0.00 H+0 HETATM 142 H UNK 0 3.486 4.401 -0.171 0.00 0.00 H+0 HETATM 143 H UNK 0 5.180 2.578 -2.777 0.00 0.00 H+0 HETATM 144 H UNK 0 5.692 0.582 -4.055 0.00 0.00 H+0 HETATM 145 H UNK 0 3.369 -1.214 -1.897 0.00 0.00 H+0 HETATM 146 H UNK 0 2.448 -2.351 -0.240 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.836 -3.244 -2.750 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.164 -2.235 -4.056 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.390 0.885 -1.602 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.932 -1.604 -2.815 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.983 0.971 -1.137 0.00 0.00 H+0 HETATM 152 H UNK 0 -12.349 2.812 -2.646 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.926 3.609 -4.313 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.248 -0.592 0.183 0.00 0.00 H+0 HETATM 155 H UNK 0 -15.036 -1.232 -1.538 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.621 -3.001 0.439 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 12 CONECT 3 2 4 97 CONECT 4 3 5 98 99 CONECT 5 4 6 100 101 CONECT 6 5 7 11 CONECT 7 6 8 102 CONECT 8 7 9 103 CONECT 9 8 10 104 CONECT 10 9 11 105 CONECT 11 10 6 106 CONECT 12 2 13 107 CONECT 13 12 14 22 108 CONECT 14 13 15 109 110 CONECT 15 14 16 21 CONECT 16 15 17 111 CONECT 17 16 18 112 CONECT 18 17 19 20 CONECT 19 18 113 CONECT 20 18 21 114 CONECT 21 20 15 115 CONECT 22 13 23 24 CONECT 23 22 CONECT 24 22 25 116 CONECT 25 24 26 73 117 CONECT 26 25 27 118 119 CONECT 27 26 28 35 CONECT 28 27 29 120 CONECT 29 28 30 121 CONECT 30 29 31 35 CONECT 31 30 32 122 CONECT 32 31 33 36 CONECT 33 32 34 123 CONECT 34 33 35 124 CONECT 35 34 27 30 CONECT 36 32 37 41 CONECT 37 36 38 125 CONECT 38 37 39 59 CONECT 39 38 40 126 CONECT 40 39 41 43 CONECT 41 40 42 36 CONECT 42 41 127 CONECT 43 40 44 CONECT 44 43 45 49 CONECT 45 44 46 128 CONECT 46 45 47 129 CONECT 47 46 48 50 CONECT 48 47 49 130 CONECT 49 48 44 131 CONECT 50 47 51 132 133 CONECT 51 50 52 95 134 CONECT 52 51 53 135 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 75 136 CONECT 56 55 57 137 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 38 138 CONECT 60 59 61 139 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 72 140 CONECT 64 63 65 71 CONECT 65 64 66 141 CONECT 66 65 67 68 CONECT 67 66 142 CONECT 68 66 69 143 CONECT 69 68 70 71 CONECT 70 69 144 CONECT 71 69 64 145 CONECT 72 63 73 146 CONECT 73 72 74 25 CONECT 74 73 CONECT 75 55 76 81 CONECT 76 75 77 147 CONECT 77 76 78 148 CONECT 78 77 79 82 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 75 149 CONECT 82 78 83 CONECT 83 82 84 88 CONECT 84 83 85 150 CONECT 85 84 86 90 CONECT 86 85 87 151 CONECT 87 86 88 152 CONECT 88 87 89 83 CONECT 89 88 153 CONECT 90 85 91 94 154 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 155 CONECT 94 90 95 156 CONECT 95 94 96 51 CONECT 96 95 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 5 CONECT 102 7 CONECT 103 8 CONECT 104 9 CONECT 105 10 CONECT 106 11 CONECT 107 12 CONECT 108 13 CONECT 109 14 CONECT 110 14 CONECT 111 16 CONECT 112 17 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 28 CONECT 121 29 CONECT 122 31 CONECT 123 33 CONECT 124 34 CONECT 125 37 CONECT 126 39 CONECT 127 42 CONECT 128 45 CONECT 129 46 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 55 CONECT 137 56 CONECT 138 59 CONECT 139 60 CONECT 140 63 CONECT 141 65 CONECT 142 67 CONECT 143 68 CONECT 144 70 CONECT 145 71 CONECT 146 72 CONECT 147 76 CONECT 148 77 CONECT 149 81 CONECT 150 84 CONECT 151 86 CONECT 152 87 CONECT 153 89 CONECT 154 90 CONECT 155 93 CONECT 156 94 MASTER 0 0 0 0 0 0 0 0 156 0 334 0 END SMILES for NP0022854 (Kistamicin B)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)N([H])C([H])([H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C([H])([H])C4=C([H])N([H])C5=C([H])C(=C([H])C([H])=C45)C4=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C2([H])[H])=C4O[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(OC3=C(O[H])C([H])=C([H])C1=C3[H])C(Cl)=C2[H] INCHI for NP0022854 (Kistamicin B)InChI=1S/C70H60ClN9O16/c71-49-27-38-12-19-55(49)96-56-30-39(11-18-54(56)84)61(69(92)93)80-64(87)51-22-36-8-15-46(16-9-36)95-57-31-41-26-48(62(57)85)37-10-17-47-42(33-73-50(47)28-37)29-53(74-63(86)52(23-35-6-13-43(81)14-7-35)76-70(94)72-21-20-34-4-2-1-3-5-34)65(88)77-59(40-24-44(82)32-45(83)25-40)67(90)79-60(41)68(91)78-58(38)66(89)75-51/h1-19,24-28,30-33,51-53,58-61,73,81-85H,20-23,29H2,(H,74,86)(H,75,89)(H,77,88)(H,78,91)(H,79,90)(H,80,87)(H,92,93)(H2,72,76,94)/t51-,52+,53+,58+,59-,60+,61-/m0/s1 3D Structure for NP0022854 (Kistamicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H60ClN9O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1318.7500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1317.38465 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,22R,25S,28R,31R,42S)-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-22-[(2R)-3-(4-hydroxyphenyl)-2-{[(2-phenylethyl)carbamoyl]amino}propanamido]-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,22R,25S,28R,31R,42S)-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-22-[(2R)-3-(4-hydroxyphenyl)-2-{[(2-phenylethyl)carbamoyl]amino}propanamido]-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC(=O)C1NC(=O)C2CC3=CC=C(OC4=CC5=CC(=C4O)C4=CC6=C(C=C4)C(CC(NC(=O)C(CC4=CC=C(O)C=C4)NC(=O)NCCC4=CC=CC=C4)C(=O)NC(C4=CC(O)=CC(O)=C4)C(=O)NC5C(=O)NC(C4=CC(Cl)=C(OC5=CC1=CC=C5O)C=C4)C(=O)N2)=CN6)C=C3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H60ClN9O16/c71-49-27-38-12-19-55(49)96-56-30-39(11-18-54(56)84)61(69(92)93)80-64(87)51-22-36-8-15-46(16-9-36)95-57-31-41-26-48(62(57)85)37-10-17-47-42(33-73-50(47)28-37)29-53(74-63(86)52(23-35-6-13-43(81)14-7-35)76-70(94)72-21-20-34-4-2-1-3-5-34)65(88)77-59(40-24-44(82)32-45(83)25-40)67(90)79-60(41)68(91)78-58(38)66(89)75-51/h1-19,24-28,30-33,51-53,58-61,73,81-85H,20-23,29H2,(H,74,86)(H,75,89)(H,77,88)(H,78,91)(H,79,90)(H,80,87)(H,92,93)(H2,72,76,94) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ACUGLGSAQKAJRT-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007445 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17288142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17748669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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