Showing NP-Card for Kistamicin A (NP0022853)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:01:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kistamicin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kistamicin A is found in Microtetraspora and Microtetraspora parvosata subsp. kistnae nov. (ATCC 55076). Based on a literature review very few articles have been published on 22-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-34-chloro-25-(3,5-dihydroxyphenyl)-23,26,29,38,44,46,51-heptahydroxy-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 NP0022853 (Kistamicin A)
Mrv1652307042108113D
136146 0 0 0 0 999 V2000
5.8804 2.9903 0.8467 N 0 0 2 0 0 0 0 0 0 0 0 0
7.1730 2.4455 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1581 3.3733 -0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5060 4.5704 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4797 4.5332 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 5.6834 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 6.8966 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6724 8.0494 2.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 6.9362 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9179 5.8037 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 1.1119 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 0.9096 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.0005 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -1.2455 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3560 -2.1510 0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3637 -2.0455 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -0.9027 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -0.9570 2.8894 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -2.0845 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -2.4660 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -3.5765 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -4.3165 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -3.9255 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -2.8143 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 -3.4612 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -2.6870 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -2.5413 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -3.2411 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -3.9878 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -4.0966 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -4.8585 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -4.7051 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -3.7922 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -3.1730 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -2.2514 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -1.9613 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.6203 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -3.5424 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 -0.7436 2.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6329 0.5290 1.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3871 0.3441 1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 0.8252 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.5178 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.8271 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3757 -0.4540 -1.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.9622 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.8874 -3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -1.6390 -1.8129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9875 -0.7578 -2.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.7709 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.0608 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -1.5801 -2.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8056 -2.8813 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.9456 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -5.2130 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -6.2053 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -5.4032 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -4.3337 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -4.6035 -5.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -3.1161 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -1.5492 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 -1.9143 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -3.2223 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.4185 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 0.6595 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 1.2682 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.6140 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 3.3714 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 5.1282 -2.7877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 2.7738 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 3.1197 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4212 3.4073 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3392 2.6121 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0040 3.0542 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6996 4.2461 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8110 5.0538 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 4.5723 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1951 5.3731 -3.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.5451 1.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8907 1.5211 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 0.5235 2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1706 1.5865 1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 2.2146 2.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7720 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.7535 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 2.5314 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 2.8073 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 2.2720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 3.7042 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 2.7375 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0086 3.6222 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6504 5.5828 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4295 8.6656 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 7.9169 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 5.8899 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -0.0224 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -0.9726 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 -1.8133 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -3.1575 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.0718 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.2220 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -1.7605 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -5.3390 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -4.7202 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -2.1290 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -3.3841 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -4.9224 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -3.2504 3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -1.9359 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -2.6554 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -3.9715 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1800 -0.5718 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 -0.6254 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.2963 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.7542 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 1.4169 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -1.1327 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.2947 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 0.2139 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -1.0295 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -3.8263 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 -7.1279 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -6.3703 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -4.4576 -5.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -2.2880 -5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -0.9857 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -0.4195 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 0.4662 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.6184 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 1.5643 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2724 4.6828 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3684 5.9630 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7135 6.2140 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2897 3.4027 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8456 0.8327 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7573 2.4026 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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
7 9 1 0 0 0 0
9 10 2 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
21 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
52 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
44 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
67 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
74 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
79 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
10 4 1 0 0 0 0
62 14 1 0 0 0 0
70 64 1 0 0 0 0
77 72 2 0 0 0 0
24 16 1 0 0 0 0
30 25 1 0 0 0 0
38 33 1 0 0 0 0
84 40 1 0 0 0 0
24 19 1 0 0 0 0
48 27 1 0 0 0 0
60 53 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 1 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 6 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
20102 1 0 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
26105 1 0 0 0 0
28106 1 0 0 0 0
31107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
37110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 1 0 0 0
41115 1 0 0 0 0
44116 1 1 0 0 0
45117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
52120 1 6 0 0 0
54121 1 0 0 0 0
56122 1 0 0 0 0
57123 1 0 0 0 0
59124 1 0 0 0 0
60125 1 0 0 0 0
61126 1 0 0 0 0
65127 1 0 0 0 0
66128 1 0 0 0 0
70129 1 0 0 0 0
73130 1 0 0 0 0
75131 1 0 0 0 0
76132 1 0 0 0 0
78133 1 0 0 0 0
79134 1 1 0 0 0
82135 1 0 0 0 0
83136 1 0 0 0 0
M END
3D MOL for NP0022853 (Kistamicin A)
RDKit 3D
136146 0 0 0 0 0 0 0 0999 V2000
5.8804 2.9903 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 2.4455 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1581 3.3733 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5060 4.5704 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4797 4.5332 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 5.6834 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 6.8966 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6724 8.0494 2.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 6.9362 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9179 5.8037 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 1.1119 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 0.9096 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.0005 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -1.2455 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3560 -2.1510 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 -2.0455 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -0.9027 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -0.9570 2.8894 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -2.0845 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -2.4660 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -3.5765 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -4.3165 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -3.9255 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -2.8143 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 -3.4612 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -2.6870 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -2.5413 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -3.2411 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -3.9878 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -4.0966 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -4.8585 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -4.7051 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -3.7922 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -3.1730 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -2.2514 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -1.9613 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.6203 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -3.5424 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 -0.7436 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 0.5290 1.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3871 0.3441 1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 0.8252 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.5178 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.8271 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3757 -0.4540 -1.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.9622 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.8874 -3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -1.6390 -1.8129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9875 -0.7578 -2.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.7709 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.0608 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -1.5801 -2.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8056 -2.8813 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.9456 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -5.2130 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -6.2053 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -5.4032 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -4.3337 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -4.6035 -5.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -3.1161 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -1.5492 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 -1.9143 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -3.2223 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.4185 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 0.6595 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 1.2682 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.6140 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 3.3714 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 5.1282 -2.7877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 2.7738 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 3.1197 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4212 3.4073 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3392 2.6121 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0040 3.0542 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6996 4.2461 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8110 5.0538 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 4.5723 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1951 5.3731 -3.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.5451 1.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8907 1.5211 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 0.5235 2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1706 1.5865 1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 2.2146 2.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7720 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.7535 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 2.5314 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 2.8073 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 2.2720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 3.7042 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 2.7375 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0086 3.6222 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6504 5.5828 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4295 8.6656 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 7.9169 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 5.8899 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -0.0224 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -0.9726 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 -1.8133 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -3.1575 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.0718 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.2220 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -1.7605 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -5.3390 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -4.7202 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -2.1290 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -3.3841 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -4.9224 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -3.2504 3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -1.9359 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -2.6554 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -3.9715 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1800 -0.5718 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 -0.6254 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.2963 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.7542 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 1.4169 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -1.1327 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.2947 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 0.2139 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -1.0295 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -3.8263 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 -7.1279 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -6.3703 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -4.4576 -5.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -2.2880 -5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -0.9857 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -0.4195 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 0.4662 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.6184 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 1.5643 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2724 4.6828 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3684 5.9630 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7135 6.2140 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2897 3.4027 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8456 0.8327 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7573 2.4026 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
2 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
21 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
29 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
55 57 2 0
57 58 1 0
58 59 1 0
58 60 2 0
52 61 1 0
61 62 1 0
62 63 2 0
44 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 2 0
67 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
74 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
79 83 1 0
83 84 1 0
84 85 2 0
10 4 1 0
62 14 1 0
70 64 1 0
77 72 2 0
24 16 1 0
30 25 1 0
38 33 1 0
84 40 1 0
24 19 1 0
48 27 1 0
60 53 1 0
1 86 1 0
1 87 1 0
2 88 1 1
3 89 1 0
3 90 1 0
5 91 1 0
6 92 1 0
8 93 1 0
9 94 1 0
10 95 1 0
13 96 1 0
14 97 1 6
15 98 1 0
15 99 1 0
17100 1 0
18101 1 0
20102 1 0
22103 1 0
23104 1 0
26105 1 0
28106 1 0
31107 1 0
34108 1 0
35109 1 0
37110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 1
41115 1 0
44116 1 1
45117 1 0
48118 1 6
49119 1 0
52120 1 6
54121 1 0
56122 1 0
57123 1 0
59124 1 0
60125 1 0
61126 1 0
65127 1 0
66128 1 0
70129 1 0
73130 1 0
75131 1 0
76132 1 0
78133 1 0
79134 1 1
82135 1 0
83136 1 0
M END
3D SDF for NP0022853 (Kistamicin A)
Mrv1652307042108113D
136146 0 0 0 0 999 V2000
5.8804 2.9903 0.8467 N 0 0 2 0 0 0 0 0 0 0 0 0
7.1730 2.4455 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1581 3.3733 -0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5060 4.5704 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4797 4.5332 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 5.6834 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 6.8966 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6724 8.0494 2.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 6.9362 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9179 5.8037 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 1.1119 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 0.9096 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.0005 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -1.2455 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3560 -2.1510 0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3637 -2.0455 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -0.9027 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -0.9570 2.8894 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -2.0845 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -2.4660 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -3.5765 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -4.3165 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -3.9255 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -2.8143 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 -3.4612 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -2.6870 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -2.5413 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -3.2411 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -3.9878 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -4.0966 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -4.8585 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -4.7051 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -3.7922 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -3.1730 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -2.2514 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -1.9613 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.6203 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -3.5424 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 -0.7436 2.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6329 0.5290 1.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3871 0.3441 1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 0.8252 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.5178 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.8271 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3757 -0.4540 -1.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.9622 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.8874 -3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -1.6390 -1.8129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9875 -0.7578 -2.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.7709 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.0608 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -1.5801 -2.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8056 -2.8813 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.9456 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -5.2130 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -6.2053 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -5.4032 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -4.3337 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -4.6035 -5.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -3.1161 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -1.5492 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 -1.9143 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -3.2223 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.4185 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 0.6595 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 1.2682 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.6140 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 3.3714 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 5.1282 -2.7877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 2.7738 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 3.1197 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4212 3.4073 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3392 2.6121 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0040 3.0542 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6996 4.2461 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8110 5.0538 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 4.5723 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1951 5.3731 -3.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.5451 1.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8907 1.5211 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 0.5235 2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1706 1.5865 1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 2.2146 2.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7720 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.7535 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 2.5314 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 2.8073 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 2.2720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 3.7042 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 2.7375 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0086 3.6222 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6504 5.5828 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4295 8.6656 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 7.9169 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 5.8899 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -0.0224 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -0.9726 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 -1.8133 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -3.1575 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.0718 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.2220 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -1.7605 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -5.3390 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -4.7202 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -2.1290 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -3.3841 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -4.9224 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -3.2504 3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -1.9359 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -2.6554 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -3.9715 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1800 -0.5718 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 -0.6254 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.2963 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.7542 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 1.4169 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -1.1327 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.2947 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 0.2139 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -1.0295 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -3.8263 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 -7.1279 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -6.3703 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -4.4576 -5.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -2.2880 -5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -0.9857 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -0.4195 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 0.4662 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.6184 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 1.5643 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2724 4.6828 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3684 5.9630 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7135 6.2140 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2897 3.4027 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8456 0.8327 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7573 2.4026 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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
7 9 1 0 0 0 0
9 10 2 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
21 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
52 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
44 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
67 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
74 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
79 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
10 4 1 0 0 0 0
62 14 1 0 0 0 0
70 64 1 0 0 0 0
77 72 2 0 0 0 0
24 16 1 0 0 0 0
30 25 1 0 0 0 0
38 33 1 0 0 0 0
84 40 1 0 0 0 0
24 19 1 0 0 0 0
48 27 1 0 0 0 0
60 53 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 1 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 6 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
20102 1 0 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
26105 1 0 0 0 0
28106 1 0 0 0 0
31107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
37110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 1 0 0 0
41115 1 0 0 0 0
44116 1 1 0 0 0
45117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
52120 1 6 0 0 0
54121 1 0 0 0 0
56122 1 0 0 0 0
57123 1 0 0 0 0
59124 1 0 0 0 0
60125 1 0 0 0 0
61126 1 0 0 0 0
65127 1 0 0 0 0
66128 1 0 0 0 0
70129 1 0 0 0 0
73130 1 0 0 0 0
75131 1 0 0 0 0
76132 1 0 0 0 0
78133 1 0 0 0 0
79134 1 1 0 0 0
82135 1 0 0 0 0
83136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022853
> <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])[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/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)/t42-,44-,45+,50+,51+,52+,53+/m1/s1
> <INCHI_KEY>
UFHMIPMOTWJTKL-UHFFFAOYSA-N
> <FORMULA>
C61H51ClN8O15
> <MOLECULAR_WEIGHT>
1171.57
> <EXACT_MASS>
1170.3162407
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
118.46721592474506
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-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>
2.95
> <JCHEM_LOGP>
2.2887947595028617
> <ALOGPS_LOGS>
-5.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.049881625380918
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0382216610935147
> <JCHEM_PKA_STRONGEST_BASIC>
7.507060129393801
> <JCHEM_POLAR_SURFACE_AREA>
373.31999999999994
> <JCHEM_REFRACTIVITY>
302.8343000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-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 NP0022853 (Kistamicin A)
RDKit 3D
136146 0 0 0 0 0 0 0 0999 V2000
5.8804 2.9903 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 2.4455 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1581 3.3733 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5060 4.5704 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4797 4.5332 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 5.6834 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 6.8966 2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6724 8.0494 2.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 6.9362 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9179 5.8037 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 1.1119 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 0.9096 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.0005 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -1.2455 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3560 -2.1510 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 -2.0455 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -0.9027 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -0.9570 2.8894 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -2.0845 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -2.4660 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -3.5765 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -4.3165 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -3.9255 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -2.8143 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 -3.4612 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -2.6870 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -2.5413 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -3.2411 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -3.9878 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -4.0966 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -4.8585 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -4.7051 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -3.7922 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -3.1730 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -2.2514 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -1.9613 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -2.6203 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -3.5424 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 -0.7436 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 0.5290 1.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3871 0.3441 1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 0.8252 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.5178 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.8271 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3757 -0.4540 -1.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.9622 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.8874 -3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -1.6390 -1.8129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9875 -0.7578 -2.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.7709 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.0608 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -1.5801 -2.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8056 -2.8813 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.9456 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -5.2130 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -6.2053 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -5.4032 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -4.3337 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -4.6035 -5.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -3.1161 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -1.5492 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 -1.9143 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -3.2223 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.4185 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 0.6595 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 1.2682 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.6140 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 3.3714 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 5.1282 -2.7877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 2.7738 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 3.1197 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4212 3.4073 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3392 2.6121 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0040 3.0542 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6996 4.2461 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8110 5.0538 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 4.5723 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1951 5.3731 -3.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.5451 1.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8907 1.5211 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6086 0.5235 2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1706 1.5865 1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 2.2146 2.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7720 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.7535 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 2.5314 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 2.8073 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 2.2720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 3.7042 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 2.7375 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0086 3.6222 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6504 5.5828 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4295 8.6656 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 7.9169 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 5.8899 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -0.0224 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -0.9726 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 -1.8133 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -3.1575 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.0718 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.2220 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -1.7605 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -5.3390 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -4.7202 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -2.1290 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -3.3841 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -4.9224 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -3.2504 3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -1.9359 4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -2.6554 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -3.9715 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1800 -0.5718 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 -0.6254 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.2963 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.7542 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 1.4169 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -1.1327 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.2947 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 0.2139 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -1.0295 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -3.8263 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 -7.1279 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -6.3703 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -4.4576 -5.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -2.2880 -5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -0.9857 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -0.4195 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 0.4662 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.6184 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 1.5643 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2724 4.6828 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3684 5.9630 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7135 6.2140 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2897 3.4027 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8456 0.8327 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7573 2.4026 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
2 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
21 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
29 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
55 57 2 0
57 58 1 0
58 59 1 0
58 60 2 0
52 61 1 0
61 62 1 0
62 63 2 0
44 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 2 0
67 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
74 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
79 83 1 0
83 84 1 0
84 85 2 0
10 4 1 0
62 14 1 0
70 64 1 0
77 72 2 0
24 16 1 0
30 25 1 0
38 33 1 0
84 40 1 0
24 19 1 0
48 27 1 0
60 53 1 0
1 86 1 0
1 87 1 0
2 88 1 1
3 89 1 0
3 90 1 0
5 91 1 0
6 92 1 0
8 93 1 0
9 94 1 0
10 95 1 0
13 96 1 0
14 97 1 6
15 98 1 0
15 99 1 0
17100 1 0
18101 1 0
20102 1 0
22103 1 0
23104 1 0
26105 1 0
28106 1 0
31107 1 0
34108 1 0
35109 1 0
37110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 1
41115 1 0
44116 1 1
45117 1 0
48118 1 6
49119 1 0
52120 1 6
54121 1 0
56122 1 0
57123 1 0
59124 1 0
60125 1 0
61126 1 0
65127 1 0
66128 1 0
70129 1 0
73130 1 0
75131 1 0
76132 1 0
78133 1 0
79134 1 1
82135 1 0
83136 1 0
M END
PDB for NP0022853 (Kistamicin A)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 N UNK 0 5.880 2.990 0.847 0.00 0.00 N+0 HETATM 2 C UNK 0 7.173 2.446 0.551 0.00 0.00 C+0 HETATM 3 C UNK 0 8.158 3.373 -0.076 0.00 0.00 C+0 HETATM 4 C UNK 0 8.506 4.570 0.690 0.00 0.00 C+0 HETATM 5 C UNK 0 9.480 4.533 1.646 0.00 0.00 C+0 HETATM 6 C UNK 0 9.880 5.683 2.336 0.00 0.00 C+0 HETATM 7 C UNK 0 9.283 6.897 2.052 0.00 0.00 C+0 HETATM 8 O UNK 0 9.672 8.049 2.720 0.00 0.00 O+0 HETATM 9 C UNK 0 8.284 6.936 1.070 0.00 0.00 C+0 HETATM 10 C UNK 0 7.918 5.804 0.421 0.00 0.00 C+0 HETATM 11 C UNK 0 7.116 1.112 -0.015 0.00 0.00 C+0 HETATM 12 O UNK 0 8.284 0.910 -0.697 0.00 0.00 O+0 HETATM 13 N UNK 0 6.351 -0.001 -0.097 0.00 0.00 N+0 HETATM 14 C UNK 0 6.741 -1.246 -0.739 0.00 0.00 C+0 HETATM 15 C UNK 0 7.356 -2.151 0.409 0.00 0.00 C+0 HETATM 16 C UNK 0 6.364 -2.046 1.577 0.00 0.00 C+0 HETATM 17 C UNK 0 6.269 -0.903 2.303 0.00 0.00 C+0 HETATM 18 N UNK 0 5.056 -0.957 2.889 0.00 0.00 N+0 HETATM 19 C UNK 0 4.428 -2.084 2.539 0.00 0.00 C+0 HETATM 20 C UNK 0 3.059 -2.466 2.727 0.00 0.00 C+0 HETATM 21 C UNK 0 2.585 -3.576 2.081 0.00 0.00 C+0 HETATM 22 C UNK 0 3.471 -4.316 1.317 0.00 0.00 C+0 HETATM 23 C UNK 0 4.824 -3.926 1.130 0.00 0.00 C+0 HETATM 24 C UNK 0 5.251 -2.814 1.717 0.00 0.00 C+0 HETATM 25 C UNK 0 1.146 -3.461 1.428 0.00 0.00 C+0 HETATM 26 C UNK 0 1.087 -2.687 0.233 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.031 -2.541 -0.575 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.164 -3.241 -0.122 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.167 -3.988 1.033 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.020 -4.097 1.794 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.009 -4.859 2.957 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.288 -4.705 1.619 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.469 -3.792 1.802 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.717 -3.173 2.973 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.795 -2.251 3.110 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.623 -1.961 2.038 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.378 -2.620 0.851 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.285 -3.542 0.748 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.535 -0.744 2.018 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.633 0.529 1.995 0.00 0.00 C+0 HETATM 41 N UNK 0 -4.387 0.344 1.327 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.342 0.825 0.606 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.426 1.518 1.317 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.848 0.827 -0.832 0.00 0.00 C+0 HETATM 45 N UNK 0 -2.376 -0.454 -1.284 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.367 -0.962 -2.064 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.490 -0.887 -3.383 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.054 -1.639 -1.813 0.00 0.00 C+0 HETATM 49 N UNK 0 0.988 -0.758 -2.098 0.00 0.00 N+0 HETATM 50 C UNK 0 2.411 -0.771 -2.043 0.00 0.00 C+0 HETATM 51 O UNK 0 2.967 0.061 -1.212 0.00 0.00 O+0 HETATM 52 C UNK 0 3.395 -1.580 -2.788 0.00 0.00 C+0 HETATM 53 C UNK 0 2.806 -2.881 -3.205 0.00 0.00 C+0 HETATM 54 C UNK 0 2.934 -3.946 -2.335 0.00 0.00 C+0 HETATM 55 C UNK 0 2.407 -5.213 -2.581 0.00 0.00 C+0 HETATM 56 O UNK 0 2.603 -6.205 -1.633 0.00 0.00 O+0 HETATM 57 C UNK 0 1.727 -5.403 -3.758 0.00 0.00 C+0 HETATM 58 C UNK 0 1.584 -4.334 -4.668 0.00 0.00 C+0 HETATM 59 O UNK 0 0.880 -4.604 -5.839 0.00 0.00 O+0 HETATM 60 C UNK 0 2.126 -3.116 -4.362 0.00 0.00 C+0 HETATM 61 N UNK 0 4.780 -1.549 -2.490 0.00 0.00 N+0 HETATM 62 C UNK 0 5.807 -1.914 -1.628 0.00 0.00 C+0 HETATM 63 O UNK 0 6.056 -3.222 -1.570 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.015 1.419 -1.664 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.133 0.660 -1.918 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.318 1.268 -2.423 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.356 2.614 -2.657 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.312 3.371 -2.455 0.00 0.00 C+0 HETATM 69 Cl UNK 0 -4.975 5.128 -2.788 0.00 0.00 Cl+0 HETATM 70 C UNK 0 -4.081 2.774 -1.937 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.698 3.120 -3.074 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.421 3.407 -1.792 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.339 2.612 -0.685 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.004 3.054 0.477 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.700 4.246 0.361 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.811 5.054 -0.753 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.107 4.572 -1.890 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.195 5.373 -3.013 0.00 0.00 O+0 HETATM 79 C UNK 0 -8.882 2.545 1.844 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.891 1.521 2.109 0.00 0.00 C+0 HETATM 81 O UNK 0 -9.609 0.524 2.835 0.00 0.00 O+0 HETATM 82 O UNK 0 -11.171 1.587 1.593 0.00 0.00 O+0 HETATM 83 N UNK 0 -7.622 2.215 2.455 0.00 0.00 N+0 HETATM 84 C UNK 0 -6.356 1.772 2.085 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.555 2.753 1.708 0.00 0.00 O+0 HETATM 86 H UNK 0 5.496 2.531 1.706 0.00 0.00 H+0 HETATM 87 H UNK 0 5.235 2.807 0.047 0.00 0.00 H+0 HETATM 88 H UNK 0 7.636 2.272 1.611 0.00 0.00 H+0 HETATM 89 H UNK 0 7.829 3.704 -1.098 0.00 0.00 H+0 HETATM 90 H UNK 0 9.110 2.737 -0.184 0.00 0.00 H+0 HETATM 91 H UNK 0 10.009 3.622 1.933 0.00 0.00 H+0 HETATM 92 H UNK 0 10.650 5.583 3.083 0.00 0.00 H+0 HETATM 93 H UNK 0 10.430 8.666 2.395 0.00 0.00 H+0 HETATM 94 H UNK 0 7.859 7.917 0.886 0.00 0.00 H+0 HETATM 95 H UNK 0 7.130 5.890 -0.332 0.00 0.00 H+0 HETATM 96 H UNK 0 5.359 -0.022 0.305 0.00 0.00 H+0 HETATM 97 H UNK 0 7.742 -0.973 -1.225 0.00 0.00 H+0 HETATM 98 H UNK 0 8.312 -1.813 0.713 0.00 0.00 H+0 HETATM 99 H UNK 0 7.316 -3.158 0.023 0.00 0.00 H+0 HETATM 100 H UNK 0 6.957 -0.072 2.482 0.00 0.00 H+0 HETATM 101 H UNK 0 4.655 -0.222 3.527 0.00 0.00 H+0 HETATM 102 H UNK 0 2.584 -1.761 3.483 0.00 0.00 H+0 HETATM 103 H UNK 0 3.388 -5.339 0.816 0.00 0.00 H+0 HETATM 104 H UNK 0 5.310 -4.720 0.513 0.00 0.00 H+0 HETATM 105 H UNK 0 2.049 -2.129 -0.056 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.128 -3.384 -0.716 0.00 0.00 H+0 HETATM 107 H UNK 0 0.850 -4.922 3.483 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.193 -3.250 3.952 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.786 -1.936 4.182 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.887 -2.655 -0.151 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.329 -3.971 -0.280 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.180 -0.572 1.185 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.179 -0.625 2.900 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.280 0.296 3.166 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.103 -0.754 1.562 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.918 1.417 -0.875 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.140 -1.133 -0.847 0.00 0.00 H+0 HETATM 118 H UNK 0 0.118 -2.295 -2.754 0.00 0.00 H+0 HETATM 119 H UNK 0 0.614 0.214 -2.442 0.00 0.00 H+0 HETATM 120 H UNK 0 3.304 -1.030 -3.874 0.00 0.00 H+0 HETATM 121 H UNK 0 3.462 -3.826 -1.403 0.00 0.00 H+0 HETATM 122 H UNK 0 2.171 -7.128 -1.804 0.00 0.00 H+0 HETATM 123 H UNK 0 1.319 -6.370 -3.945 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.117 -4.458 -5.833 0.00 0.00 H+0 HETATM 125 H UNK 0 2.010 -2.288 -5.072 0.00 0.00 H+0 HETATM 126 H UNK 0 5.240 -0.986 -3.404 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.396 -0.420 -1.847 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.089 0.466 -2.611 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.398 3.618 -1.874 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.912 1.564 -0.665 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.272 4.683 1.220 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.368 5.963 -0.794 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.713 6.214 -3.050 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.290 3.403 2.517 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.846 0.833 1.627 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.757 2.403 3.533 0.00 0.00 H+0 CONECT 1 2 86 87 CONECT 2 1 3 11 88 CONECT 3 2 4 89 90 CONECT 4 3 5 10 CONECT 5 4 6 91 CONECT 6 5 7 92 CONECT 7 6 8 9 CONECT 8 7 93 CONECT 9 7 10 94 CONECT 10 9 4 95 CONECT 11 2 12 13 CONECT 12 11 CONECT 13 11 14 96 CONECT 14 13 15 62 97 CONECT 15 14 16 98 99 CONECT 16 15 17 24 CONECT 17 16 18 100 CONECT 18 17 19 101 CONECT 19 18 20 24 CONECT 20 19 21 102 CONECT 21 20 22 25 CONECT 22 21 23 103 CONECT 23 22 24 104 CONECT 24 23 16 19 CONECT 25 21 26 30 CONECT 26 25 27 105 CONECT 27 26 28 48 CONECT 28 27 29 106 CONECT 29 28 30 32 CONECT 30 29 31 25 CONECT 31 30 107 CONECT 32 29 33 CONECT 33 32 34 38 CONECT 34 33 35 108 CONECT 35 34 36 109 CONECT 36 35 37 39 CONECT 37 36 38 110 CONECT 38 37 33 111 CONECT 39 36 40 112 113 CONECT 40 39 41 84 114 CONECT 41 40 42 115 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 64 116 CONECT 45 44 46 117 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 27 118 CONECT 49 48 50 119 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 61 120 CONECT 53 52 54 60 CONECT 54 53 55 121 CONECT 55 54 56 57 CONECT 56 55 122 CONECT 57 55 58 123 CONECT 58 57 59 60 CONECT 59 58 124 CONECT 60 58 53 125 CONECT 61 52 62 126 CONECT 62 61 63 14 CONECT 63 62 CONECT 64 44 65 70 CONECT 65 64 66 127 CONECT 66 65 67 128 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 64 129 CONECT 71 67 72 CONECT 72 71 73 77 CONECT 73 72 74 130 CONECT 74 73 75 79 CONECT 75 74 76 131 CONECT 76 75 77 132 CONECT 77 76 78 72 CONECT 78 77 133 CONECT 79 74 80 83 134 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 135 CONECT 83 79 84 136 CONECT 84 83 85 40 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 5 CONECT 92 6 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 13 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 17 CONECT 101 18 CONECT 102 20 CONECT 103 22 CONECT 104 23 CONECT 105 26 CONECT 106 28 CONECT 107 31 CONECT 108 34 CONECT 109 35 CONECT 110 37 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 44 CONECT 117 45 CONECT 118 48 CONECT 119 49 CONECT 120 52 CONECT 121 54 CONECT 122 56 CONECT 123 57 CONECT 124 59 CONECT 125 60 CONECT 126 61 CONECT 127 65 CONECT 128 66 CONECT 129 70 CONECT 130 73 CONECT 131 75 CONECT 132 76 CONECT 133 78 CONECT 134 79 CONECT 135 82 CONECT 136 83 MASTER 0 0 0 0 0 0 0 0 136 0 292 0 END SMILES for NP0022853 (Kistamicin A)[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])[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 NP0022853 (Kistamicin A)InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)/t42-,44-,45+,50+,51+,52+,53+/m1/s1 3D Structure for NP0022853 (Kistamicin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H51ClN8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1171.5700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1170.31624 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-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 | (22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-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 | NC(CC1=CC=C(O)C=C1)C(=O)NC1CC2=CNC3=C2C=CC(=C3)C2=C(O)C3=CC(=C2)C(NC(=O)C(NC1=O)C1=CC(O)=CC(O)=C1)C(=O)NC1C2=CC(Cl)=C(OC4=CC(=CC=C4O)C(NC(=O)C(CC4=CC=C(O3)C=C4)NC1=O)C(O)=O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFHMIPMOTWJTKL-UHFFFAOYSA-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 | NPA017605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17288141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16198982 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
