Showing NP-Card for Chloro-orienticin C (NP0021088)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:22:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chloro-orienticin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chloro-orienticin C is found in Amycolatopsis, Amycolatopsis orientalis and Amycolatopsis orientalis PA-45052. It was first documented in 1988 (PMID: 3272137). Based on a literature review very few articles have been published on (2R,18R,19R,22S,25R,40S)-2-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-5,15-dichloro-18,20,23,26,32,35,37,42,44,48-decahydroxy-19-{[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021088 (Chloro-orienticin C)
Mrv1652307042107573D
155163 0 0 0 0 999 V2000
12.1184 -1.5796 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7736 -1.7624 1.1886 N 0 0 1 0 0 0 0 0 0 0 0 0
9.7216 -1.2626 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4625 0.1608 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3950 1.1825 -0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6609 1.4499 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 1.0635 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 -1.9678 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -2.8257 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 -1.7534 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 -2.4734 0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7699 -1.7279 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.3988 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.5150 1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 0.8804 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9196 1.2303 1.7077 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2270 2.6636 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 3.5724 1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 3.1461 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 1.5982 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 1.5705 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 2.3154 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.7593 -0.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8725 2.4853 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 3.6952 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 2.1286 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 1.7051 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2528 2.7271 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.8587 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.7650 1.7768 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 2.0379 1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9973 0.6943 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 0.8345 3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -0.6486 1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 -1.9175 1.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9525 -1.9776 2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 -1.2205 3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -2.8814 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -2.9721 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -3.9946 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 -5.1103 3.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -6.1392 4.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -5.1632 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -4.0993 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -4.2071 2.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -2.9827 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -1.9436 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -0.6246 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.2507 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 -0.3332 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 -1.6225 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -2.3632 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -3.7092 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 2.3089 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6672 1.7637 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6931 2.7127 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4704 2.8243 -1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8232 2.2116 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7330 3.0859 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 0.9006 -1.8657 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.5205 2.1331 0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1531 3.3262 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4954 1.7511 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2391 1.8479 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4564 2.6330 1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 1.9983 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 2.9911 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 2.6149 -2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 1.3300 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 0.3549 -2.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -1.4156 -3.1349 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 0.7298 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 1.0846 -4.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 0.9226 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 1.7022 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 1.3752 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 0.3419 -2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 -0.4270 -3.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -0.1427 -4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -0.9484 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.6103 -4.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 -2.3536 -3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -1.8399 -3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -2.3432 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 -3.3661 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -3.8984 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -3.3564 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -4.3091 -2.7582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 -3.7006 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0532 -4.2304 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6639 -0.9671 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3220 -1.1976 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6627 -2.5900 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6004 -2.7697 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9470 -1.6602 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1038 0.5197 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5081 0.3005 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8055 2.1746 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6234 1.1413 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8326 2.5848 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5840 1.1157 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0103 2.0496 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7578 0.7492 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5043 0.3522 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1190 -1.0463 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3013 -2.9901 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -0.7144 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 1.3569 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.9052 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 0.7090 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 3.7345 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 4.1568 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 3.3548 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 0.7249 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 2.2181 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 1.8891 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 3.5659 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 2.5452 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -0.8572 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 -2.3538 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9438 -2.6820 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -3.9990 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3254 -6.0715 4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 -6.0229 3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -4.9590 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.1855 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 0.3121 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -2.0559 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.1218 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 3.3996 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 3.7031 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 2.4056 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 3.9140 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7235 2.7302 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7604 3.0461 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3815 4.1367 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5658 0.3216 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 0.9523 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2843 1.3375 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1236 3.2982 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 0.7052 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1914 1.2669 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6354 1.3846 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4265 2.9074 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 4.1040 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.5543 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 -0.2432 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 2.7387 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.2278 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 -1.7137 -5.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -1.0497 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.7972 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -4.7547 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -4.4678 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 -3.9254 -1.5524 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 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 6 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
54 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 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
85 89 1 0 0 0 0
89 90 1 0 0 0 0
89 11 1 0 0 0 0
76 23 1 0 0 0 0
87 82 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 1 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
3 95 1 6 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 6 0 0 0
6 99 1 0 0 0 0
6100 1 0 0 0 0
6101 1 0 0 0 0
7102 1 0 0 0 0
7103 1 0 0 0 0
7104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 1 0 0 0
14107 1 0 0 0 0
15108 1 1 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
18111 1 0 0 0 0
18112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
26115 1 0 0 0 0
27116 1 1 0 0 0
30117 1 0 0 0 0
31118 1 1 0 0 0
34119 1 0 0 0 0
35120 1 6 0 0 0
38121 1 0 0 0 0
40122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
45125 1 0 0 0 0
48126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 1 0 0 0
56131 1 1 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
63141 1 6 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
72147 1 0 0 0 0
75148 1 0 0 0 0
77149 1 0 0 0 0
80150 1 0 0 0 0
83151 1 0 0 0 0
84152 1 0 0 0 0
86153 1 0 0 0 0
89154 1 1 0 0 0
90155 1 0 0 0 0
M END
3D MOL for NP0021088 (Chloro-orienticin C)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
12.1184 -1.5796 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7736 -1.7624 1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7216 -1.2626 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4625 0.1608 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3950 1.1825 -0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6609 1.4499 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 1.0635 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 -1.9678 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -2.8257 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 -1.7534 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 -2.4734 0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7699 -1.7279 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.3988 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.5150 1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 0.8804 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9196 1.2303 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 2.6636 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 3.5724 1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 3.1461 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 1.5982 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 1.5705 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 2.3154 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.7593 -0.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8725 2.4853 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 3.6952 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 2.1286 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 1.7051 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2528 2.7271 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.8587 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.7650 1.7768 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 2.0379 1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9973 0.6943 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 0.8345 3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -0.6486 1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 -1.9175 1.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9525 -1.9776 2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 -1.2205 3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -2.8814 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -2.9721 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -3.9946 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 -5.1103 3.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -6.1392 4.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -5.1632 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -4.0993 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -4.2071 2.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -2.9827 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -1.9436 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0021088 (Chloro-orienticin C)
Mrv1652307042107573D
155163 0 0 0 0 999 V2000
12.1184 -1.5796 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7736 -1.7624 1.1886 N 0 0 1 0 0 0 0 0 0 0 0 0
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11.6609 1.4499 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 1.0635 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4680 -2.8257 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7516 -2.3988 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.5150 1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 0.8804 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9196 1.2303 1.7077 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2270 2.6636 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 3.5724 1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.2025 2.3154 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2006 -4.3091 -2.7582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 -3.7006 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0532 -4.2304 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6639 -0.9671 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6159 4.1040 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.5543 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 -0.2432 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 2.7387 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.2278 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 -1.7137 -5.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -1.0497 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.7972 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -4.7547 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -4.4678 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 -3.9254 -1.5524 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 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 6 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
54 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 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
85 89 1 0 0 0 0
89 90 1 0 0 0 0
89 11 1 0 0 0 0
76 23 1 0 0 0 0
87 82 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 1 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
3 95 1 6 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 6 0 0 0
6 99 1 0 0 0 0
6100 1 0 0 0 0
6101 1 0 0 0 0
7102 1 0 0 0 0
7103 1 0 0 0 0
7104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 1 0 0 0
14107 1 0 0 0 0
15108 1 1 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
18111 1 0 0 0 0
18112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
26115 1 0 0 0 0
27116 1 1 0 0 0
30117 1 0 0 0 0
31118 1 1 0 0 0
34119 1 0 0 0 0
35120 1 6 0 0 0
38121 1 0 0 0 0
40122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
45125 1 0 0 0 0
48126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 1 0 0 0
56131 1 1 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
63141 1 6 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
72147 1 0 0 0 0
75148 1 0 0 0 0
77149 1 0 0 0 0
80150 1 0 0 0 0
83151 1 0 0 0 0
84152 1 0 0 0 0
86153 1 0 0 0 0
89154 1 1 0 0 0
90155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021088
> <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([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C([H])C3=C5[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C60H65Cl2N9O19/c1-22(2)12-33(65-5)53(79)70-47-49(76)25-7-10-37(31(61)14-25)88-39-16-27-17-40(50(39)77)89-38-11-8-26(15-32(38)62)51(90-42-21-60(4,64)52(78)23(3)87-42)48-58(84)69-46(59(85)86)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(55(81)71-48)68-56(82)45(27)67-54(80)34(20-41(63)75)66-57(47)83/h6-11,13-19,22-23,33-34,42,44-49,51-52,65,72-74,76-78H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,83)(H,67,80)(H,68,82)(H,69,84)(H,70,79)(H,71,81)(H,85,86)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,52+,60+/m0/s1
> <INCHI_KEY>
CHSINQSLUWRGER-YGSFPILTSA-N
> <FORMULA>
C60H65Cl2N9O19
> <MOLECULAR_WEIGHT>
1287.12
> <EXACT_MASS>
1285.3773763
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
127.43504823784718
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
1.70
> <JCHEM_LOGP>
-2.7731919055230083
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
7.391719400688596
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9876365532639695
> <JCHEM_PKA_STRONGEST_BASIC>
9.774335659818421
> <JCHEM_POLAR_SURFACE_AREA>
451.34000000000015
> <JCHEM_REFRACTIVITY>
314.4640999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021088 (Chloro-orienticin C)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
12.1184 -1.5796 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7736 -1.7624 1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7216 -1.2626 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4625 0.1608 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3950 1.1825 -0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6609 1.4499 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6839 1.0635 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 -1.9678 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -2.8257 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 -1.7534 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 -2.4734 0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7699 -1.7279 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.3988 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -0.5150 1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 0.8804 1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9196 1.2303 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 2.6636 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 3.5724 1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 3.1461 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 1.5982 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 1.5705 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 2.3154 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.7593 -0.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8725 2.4853 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 3.6952 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 2.1286 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 1.7051 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2528 2.7271 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.8587 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.7650 1.7768 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 2.0379 1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9973 0.6943 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 0.8345 3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -0.6486 1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 -1.9175 1.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9525 -1.9776 2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 -1.2205 3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -2.8814 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -2.9721 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -3.9946 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 -5.1103 3.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -6.1392 4.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -5.1632 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -4.0993 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -4.2071 2.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -2.9827 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -1.9436 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -0.6246 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.2507 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 -0.3332 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 -1.6225 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -2.3632 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -3.7092 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 2.3089 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6672 1.7637 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6931 2.7127 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4704 2.8243 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8232 2.2116 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7330 3.0859 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 0.9006 -1.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5205 2.1331 0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1531 3.3262 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4954 1.7511 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2391 1.8479 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4564 2.6330 1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 1.9983 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 2.9911 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 2.6149 -2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 1.3300 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 0.3549 -2.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -1.4156 -3.1349 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 0.7298 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 1.0846 -4.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 0.9226 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 1.7022 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 1.3752 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 0.3419 -2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 -0.4270 -3.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -0.1427 -4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -0.9484 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.6103 -4.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 -2.3536 -3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -1.8399 -3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -2.3432 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 -3.3661 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -3.8984 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -3.3564 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -4.3091 -2.7582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 -3.7006 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0532 -4.2304 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6639 -0.9671 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3220 -1.1976 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6627 -2.5900 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6004 -2.7697 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9470 -1.6602 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1038 0.5197 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5081 0.3005 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8055 2.1746 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6234 1.1413 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8326 2.5848 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5840 1.1157 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0103 2.0496 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7578 0.7492 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5043 0.3522 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1190 -1.0463 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3013 -2.9901 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -0.7144 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 1.3569 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.9052 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 0.7090 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 3.7345 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 4.1568 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 3.3548 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 0.7249 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 2.2181 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 1.8891 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 3.5659 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 2.5452 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -0.8572 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 -2.3538 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9438 -2.6820 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -3.9990 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3254 -6.0715 4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 -6.0229 3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -4.9590 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.1855 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 0.3121 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -2.0559 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -4.1218 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 3.3996 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 3.7031 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 2.4056 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 3.9140 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7235 2.7302 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7604 3.0461 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3815 4.1367 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5658 0.3216 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1373 0.9523 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2843 1.3375 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1236 3.2982 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 0.7052 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1914 1.2669 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6354 1.3846 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4265 2.9074 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 4.1040 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.5543 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 -0.2432 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 2.7387 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.2278 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 -1.7137 -5.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -1.0497 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.7972 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -4.7547 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -4.4678 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 -3.9254 -1.5524 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 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 6
58 61 1 0
61 62 1 0
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66 67 2 0
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81 82 1 0
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84 85 2 0
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87 88 1 0
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89 90 1 0
89 11 1 0
76 23 1 0
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49 27 1 0
65 56 1 0
72 66 1 0
79 74 1 0
46 39 1 0
52 47 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
3 95 1 6
4 96 1 0
4 97 1 0
5 98 1 6
6 99 1 0
6100 1 0
6101 1 0
7102 1 0
7103 1 0
7104 1 0
10105 1 0
11106 1 1
14107 1 0
15108 1 1
16109 1 0
16110 1 0
18111 1 0
18112 1 0
22113 1 0
23114 1 1
26115 1 0
27116 1 1
30117 1 0
31118 1 1
34119 1 0
35120 1 6
38121 1 0
40122 1 0
42123 1 0
43124 1 0
45125 1 0
48126 1 0
50127 1 0
51128 1 0
53129 1 0
54130 1 1
56131 1 1
57132 1 0
57133 1 0
59134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 6
62140 1 0
63141 1 6
64142 1 0
64143 1 0
64144 1 0
67145 1 0
68146 1 0
72147 1 0
75148 1 0
77149 1 0
80150 1 0
83151 1 0
84152 1 0
86153 1 0
89154 1 1
90155 1 0
M END
PDB for NP0021088 (Chloro-orienticin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.118 -1.580 0.847 0.00 0.00 C+0 HETATM 2 N UNK 0 10.774 -1.762 1.189 0.00 0.00 N+0 HETATM 3 C UNK 0 9.722 -1.263 0.401 0.00 0.00 C+0 HETATM 4 C UNK 0 9.463 0.161 0.314 0.00 0.00 C+0 HETATM 5 C UNK 0 10.395 1.183 -0.162 0.00 0.00 C+0 HETATM 6 C UNK 0 11.661 1.450 0.544 0.00 0.00 C+0 HETATM 7 C UNK 0 10.684 1.063 -1.667 0.00 0.00 C+0 HETATM 8 C UNK 0 8.428 -1.968 0.735 0.00 0.00 C+0 HETATM 9 O UNK 0 8.468 -2.826 1.658 0.00 0.00 O+0 HETATM 10 N UNK 0 7.190 -1.753 0.104 0.00 0.00 N+0 HETATM 11 C UNK 0 6.003 -2.473 0.474 0.00 0.00 C+0 HETATM 12 C UNK 0 4.770 -1.728 0.645 0.00 0.00 C+0 HETATM 13 O UNK 0 3.752 -2.399 0.135 0.00 0.00 O+0 HETATM 14 N UNK 0 4.390 -0.515 1.202 0.00 0.00 N+0 HETATM 15 C UNK 0 4.558 0.880 1.099 0.00 0.00 C+0 HETATM 16 C UNK 0 5.920 1.230 1.708 0.00 0.00 C+0 HETATM 17 C UNK 0 6.227 2.664 1.673 0.00 0.00 C+0 HETATM 18 N UNK 0 5.288 3.572 1.121 0.00 0.00 N+0 HETATM 19 O UNK 0 7.300 3.146 2.113 0.00 0.00 O+0 HETATM 20 C UNK 0 4.361 1.598 -0.161 0.00 0.00 C+0 HETATM 21 O UNK 0 5.380 1.571 -0.955 0.00 0.00 O+0 HETATM 22 N UNK 0 3.203 2.315 -0.613 0.00 0.00 N+0 HETATM 23 C UNK 0 1.934 1.759 -0.887 0.00 0.00 C+0 HETATM 24 C UNK 0 0.873 2.485 -0.126 0.00 0.00 C+0 HETATM 25 O UNK 0 1.311 3.695 0.122 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.381 2.129 0.309 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.114 1.705 1.486 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.253 2.727 1.522 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.756 3.859 1.233 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.632 2.765 1.777 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.865 2.038 1.407 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.997 0.694 2.070 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.003 0.835 3.393 0.00 0.00 O+0 HETATM 34 N UNK 0 -5.106 -0.649 1.700 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.730 -1.918 1.976 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.952 -1.978 2.681 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.193 -1.220 3.658 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.979 -2.881 2.330 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.729 -2.972 2.563 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.342 -3.995 3.188 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.645 -5.110 3.654 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.328 -6.139 4.297 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.295 -5.163 3.466 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.700 -4.099 2.826 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.376 -4.207 2.662 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.359 -2.983 2.361 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.446 -1.944 1.799 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.188 -0.625 2.091 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.416 0.251 1.331 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.883 -0.333 0.196 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.063 -1.623 -0.175 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.847 -2.363 0.663 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.012 -3.709 0.254 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.387 2.309 0.061 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.667 1.764 0.008 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.693 2.713 0.054 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.470 2.824 -1.205 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.823 2.212 -1.253 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.733 3.086 -2.130 0.00 0.00 C+0 HETATM 60 N UNK 0 -9.834 0.901 -1.866 0.00 0.00 N+0 HETATM 61 C UNK 0 -10.521 2.133 0.091 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.153 3.326 0.425 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.495 1.751 1.167 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.239 1.848 2.491 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.456 2.633 1.174 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.501 1.998 -1.147 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.728 2.991 -1.715 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.823 2.615 -2.742 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.660 1.330 -3.209 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.397 0.355 -2.698 0.00 0.00 C+0 HETATM 71 Cl UNK 0 -3.529 -1.416 -3.135 0.00 0.00 Cl+0 HETATM 72 C UNK 0 -4.316 0.730 -1.653 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.639 1.085 -4.240 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.278 0.923 -3.727 0.00 0.00 C+0 HETATM 75 C UNK 0 0.316 1.702 -2.762 0.00 0.00 C+0 HETATM 76 C UNK 0 1.596 1.375 -2.343 0.00 0.00 C+0 HETATM 77 C UNK 0 2.332 0.342 -2.867 0.00 0.00 C+0 HETATM 78 C UNK 0 1.704 -0.427 -3.846 0.00 0.00 C+0 HETATM 79 C UNK 0 0.426 -0.143 -4.267 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.179 -0.948 -5.266 0.00 0.00 O+0 HETATM 81 O UNK 0 2.299 -1.610 -4.508 0.00 0.00 O+0 HETATM 82 C UNK 0 3.132 -2.354 -3.526 0.00 0.00 C+0 HETATM 83 C UNK 0 4.389 -1.840 -3.434 0.00 0.00 C+0 HETATM 84 C UNK 0 5.326 -2.343 -2.487 0.00 0.00 C+0 HETATM 85 C UNK 0 4.939 -3.366 -1.662 0.00 0.00 C+0 HETATM 86 C UNK 0 3.683 -3.898 -1.781 0.00 0.00 C+0 HETATM 87 C UNK 0 2.763 -3.356 -2.757 0.00 0.00 C+0 HETATM 88 Cl UNK 0 1.201 -4.309 -2.758 0.00 0.00 Cl+0 HETATM 89 C UNK 0 5.804 -3.701 -0.442 0.00 0.00 C+0 HETATM 90 O UNK 0 7.053 -4.230 -0.698 0.00 0.00 O+0 HETATM 91 H UNK 0 12.664 -0.967 1.567 0.00 0.00 H+0 HETATM 92 H UNK 0 12.322 -1.198 -0.184 0.00 0.00 H+0 HETATM 93 H UNK 0 12.663 -2.590 0.829 0.00 0.00 H+0 HETATM 94 H UNK 0 10.600 -2.770 1.454 0.00 0.00 H+0 HETATM 95 H UNK 0 9.947 -1.660 -0.676 0.00 0.00 H+0 HETATM 96 H UNK 0 9.104 0.520 1.341 0.00 0.00 H+0 HETATM 97 H UNK 0 8.508 0.301 -0.304 0.00 0.00 H+0 HETATM 98 H UNK 0 9.806 2.175 -0.117 0.00 0.00 H+0 HETATM 99 H UNK 0 11.623 1.141 1.611 0.00 0.00 H+0 HETATM 100 H UNK 0 11.833 2.585 0.639 0.00 0.00 H+0 HETATM 101 H UNK 0 12.584 1.116 0.045 0.00 0.00 H+0 HETATM 102 H UNK 0 11.010 2.050 -2.091 0.00 0.00 H+0 HETATM 103 H UNK 0 9.758 0.749 -2.162 0.00 0.00 H+0 HETATM 104 H UNK 0 11.504 0.352 -1.834 0.00 0.00 H+0 HETATM 105 H UNK 0 7.119 -1.046 -0.647 0.00 0.00 H+0 HETATM 106 H UNK 0 6.301 -2.990 1.459 0.00 0.00 H+0 HETATM 107 H UNK 0 3.676 -0.714 2.054 0.00 0.00 H+0 HETATM 108 H UNK 0 3.861 1.357 1.908 0.00 0.00 H+0 HETATM 109 H UNK 0 5.974 0.905 2.768 0.00 0.00 H+0 HETATM 110 H UNK 0 6.742 0.709 1.194 0.00 0.00 H+0 HETATM 111 H UNK 0 4.323 3.735 1.531 0.00 0.00 H+0 HETATM 112 H UNK 0 5.469 4.157 0.261 0.00 0.00 H+0 HETATM 113 H UNK 0 3.303 3.355 -0.782 0.00 0.00 H+0 HETATM 114 H UNK 0 1.900 0.725 -0.329 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.168 2.218 -0.507 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.388 1.889 2.329 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.979 3.566 2.465 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.705 2.545 2.024 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.409 -0.857 0.859 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.969 -2.354 0.928 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.944 -2.682 2.525 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.433 -3.999 3.380 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.325 -6.072 4.422 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.719 -6.023 3.816 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.815 -4.959 2.952 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.603 -0.186 3.121 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.281 0.312 -0.502 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.612 -2.056 -1.093 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.627 -4.122 -0.546 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.613 3.400 0.115 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.135 3.703 0.147 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.903 2.406 -2.081 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.598 3.914 -1.454 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.723 2.730 -3.165 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.760 3.046 -1.750 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.382 4.137 -2.119 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.566 0.322 -1.371 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.137 0.952 -2.853 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.284 1.337 0.056 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.124 3.298 0.396 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.195 0.705 1.010 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.191 1.267 2.416 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.635 1.385 3.307 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.427 2.907 2.743 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.616 4.104 -1.555 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.332 3.554 -3.099 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.786 -0.243 -1.386 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.158 2.739 -2.533 0.00 0.00 H+0 HETATM 149 H UNK 0 3.474 0.228 -2.711 0.00 0.00 H+0 HETATM 150 H UNK 0 0.296 -1.714 -5.671 0.00 0.00 H+0 HETATM 151 H UNK 0 4.905 -1.050 -4.072 0.00 0.00 H+0 HETATM 152 H UNK 0 6.305 -1.797 -2.647 0.00 0.00 H+0 HETATM 153 H UNK 0 3.151 -4.755 -1.283 0.00 0.00 H+0 HETATM 154 H UNK 0 5.404 -4.468 0.242 0.00 0.00 H+0 HETATM 155 H UNK 0 7.388 -3.925 -1.552 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 CONECT 3 2 4 8 95 CONECT 4 3 5 96 97 CONECT 5 4 6 7 98 CONECT 6 5 99 100 101 CONECT 7 5 102 103 104 CONECT 8 3 9 10 CONECT 9 8 CONECT 10 8 11 105 CONECT 11 10 12 89 106 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 107 CONECT 15 14 16 20 108 CONECT 16 15 17 109 110 CONECT 17 16 18 19 CONECT 18 17 111 112 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 113 CONECT 23 22 24 76 114 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 115 CONECT 27 26 28 49 116 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 117 CONECT 31 30 32 54 118 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 119 CONECT 35 34 36 39 120 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 121 CONECT 39 35 40 46 CONECT 40 39 41 122 CONECT 41 40 42 43 CONECT 42 41 123 CONECT 43 41 44 124 CONECT 44 43 45 46 CONECT 45 44 125 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 126 CONECT 49 48 50 27 CONECT 50 49 51 127 CONECT 51 50 52 128 CONECT 52 51 53 47 CONECT 53 52 129 CONECT 54 31 55 66 130 CONECT 55 54 56 CONECT 56 55 57 65 131 CONECT 57 56 58 132 133 CONECT 58 57 59 60 61 CONECT 59 58 134 135 136 CONECT 60 58 137 138 CONECT 61 58 62 63 139 CONECT 62 61 140 CONECT 63 61 64 65 141 CONECT 64 63 142 143 144 CONECT 65 63 56 CONECT 66 54 67 72 CONECT 67 66 68 145 CONECT 68 67 69 146 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 66 147 CONECT 73 69 74 CONECT 74 73 75 79 CONECT 75 74 76 148 CONECT 76 75 77 23 CONECT 77 76 78 149 CONECT 78 77 79 81 CONECT 79 78 80 74 CONECT 80 79 150 CONECT 81 78 82 CONECT 82 81 83 87 CONECT 83 82 84 151 CONECT 84 83 85 152 CONECT 85 84 86 89 CONECT 86 85 87 153 CONECT 87 86 88 82 CONECT 88 87 CONECT 89 85 90 11 154 CONECT 90 89 155 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 6 CONECT 100 6 CONECT 101 6 CONECT 102 7 CONECT 103 7 CONECT 104 7 CONECT 105 10 CONECT 106 11 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 18 CONECT 112 18 CONECT 113 22 CONECT 114 23 CONECT 115 26 CONECT 116 27 CONECT 117 30 CONECT 118 31 CONECT 119 34 CONECT 120 35 CONECT 121 38 CONECT 122 40 CONECT 123 42 CONECT 124 43 CONECT 125 45 CONECT 126 48 CONECT 127 50 CONECT 128 51 CONECT 129 53 CONECT 130 54 CONECT 131 56 CONECT 132 57 CONECT 133 57 CONECT 134 59 CONECT 135 59 CONECT 136 59 CONECT 137 60 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 64 CONECT 144 64 CONECT 145 67 CONECT 146 68 CONECT 147 72 CONECT 148 75 CONECT 149 77 CONECT 150 80 CONECT 151 83 CONECT 152 84 CONECT 153 86 CONECT 154 89 CONECT 155 90 MASTER 0 0 0 0 0 0 0 0 155 0 326 0 END SMILES for NP0021088 (Chloro-orienticin C)[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([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C([H])C3=C5[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021088 (Chloro-orienticin C)InChI=1S/C60H65Cl2N9O19/c1-22(2)12-33(65-5)53(79)70-47-49(76)25-7-10-37(31(61)14-25)88-39-16-27-17-40(50(39)77)89-38-11-8-26(15-32(38)62)51(90-42-21-60(4,64)52(78)23(3)87-42)48-58(84)69-46(59(85)86)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(55(81)71-48)68-56(82)45(27)67-54(80)34(20-41(63)75)66-57(47)83/h6-11,13-19,22-23,33-34,42,44-49,51-52,65,72-74,76-78H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,83)(H,67,80)(H,68,82)(H,69,84)(H,70,79)(H,71,81)(H,85,86)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,52+,60+/m0/s1 3D Structure for NP0021088 (Chloro-orienticin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H65Cl2N9O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1287.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1285.37738 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](OC5CC(C)(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@H](NC5=O)C(O)=O)=C3O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H65Cl2N9O19/c1-22(2)12-33(65-5)53(79)70-47-49(76)25-7-10-37(31(61)14-25)88-39-16-27-17-40(50(39)77)89-38-11-8-26(15-32(38)62)51(90-42-21-60(4,64)52(78)23(3)87-42)48-58(84)69-46(59(85)86)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(55(81)71-48)68-56(82)45(27)67-54(80)34(20-41(63)75)66-57(47)83/h6-11,13-19,22-23,33-34,42,44-49,51-52,65,72-74,76-78H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,83)(H,67,80)(H,68,82)(H,69,84)(H,70,79)(H,71,81)(H,85,86)/t23?,33-,34+,42?,44?,45-,46+,47-,48?,49-,51-,52?,60?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CHSINQSLUWRGER-YGSFPILTSA-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 | NPA015464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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