Showing NP-Card for Demethylchromomycin A3 (NP0021099)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:23:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demethylchromomycin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Demethylchromomycin A3 is found in Streptomyces and Streptomyces aburaviensis PA-39856. It was first documented in 1988 (PMID: 3346192). Based on a literature review very few articles have been published on (2S,3R,4S,6R)-6-{[(6R,7R)-6-{[(2S,4S,5R,6S)-4-{[(2S,4R,5S,6R)-4-{[(2R,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021099 (Demethylchromomycin A3)
Mrv1652307042107573D
162169 0 0 0 0 999 V2000
3.7984 -2.8125 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -2.4851 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -3.2393 0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0147 -4.3091 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -4.1932 -1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -5.5664 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0970 -6.5544 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -5.7622 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -5.0927 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -5.3726 -1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.2139 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 -2.4415 1.8969 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3620 -1.4941 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -1.8085 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -1.0209 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -1.3203 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -0.5202 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 -0.9084 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4727 -0.0970 1.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6551 -0.5516 0.9061 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7787 0.4635 0.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8478 0.0727 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9782 -0.2050 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1650 -1.7134 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4364 -2.4242 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2481 -2.7598 -0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3666 -1.7006 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6580 -2.2146 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 -0.2194 -0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6657 0.4040 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0842 0.2909 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.8724 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1498 2.3994 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8162 3.5170 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6107 4.0706 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 4.0525 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 2.1648 1.7580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6452 3.5834 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 1.2370 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 0.5681 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 1.3328 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 0.8813 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.9900 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.0940 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 0.4271 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 1.5559 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 -0.3551 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.0717 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 1.1368 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.8826 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5005 -0.3807 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.4404 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6404 0.1260 1.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2449 1.0566 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4697 0.6060 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 0.0169 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1411 0.8963 -2.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5636 0.4822 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0032 0.5582 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 1.1751 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0741 0.3647 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2021 1.2125 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7442 1.8598 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3087 0.4131 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5007 2.2568 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7128 2.8838 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8699 2.6575 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1929 3.2537 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 1.8349 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3328 3.1677 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2730 4.0304 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1059 2.4877 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6570 -0.9538 -2.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7062 -1.6522 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 -1.7122 -2.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7291 -3.1948 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 -1.2747 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 2.4300 1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1140 2.4780 2.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 2.6992 1.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6431 2.9795 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 1.7387 0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -3.9335 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -2.7957 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.3327 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -3.6800 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.8042 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -6.2051 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -6.8952 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -5.2394 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -5.5624 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.0115 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -5.8639 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.0060 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -3.4450 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -2.0466 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -2.6981 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -2.1966 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6535 -0.3507 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0425 -1.4848 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4911 -0.9007 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1968 0.3168 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8729 0.1537 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0348 -1.7751 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3234 -2.1575 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9174 -3.4130 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7880 -1.8989 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0593 -1.9268 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 -1.4953 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5051 0.0943 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9124 -0.3340 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3957 0.5060 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2550 1.3937 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1447 2.5114 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7088 5.1952 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4483 3.7947 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6762 3.7549 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.1281 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 3.9152 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 4.3248 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 3.5627 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 1.3258 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 2.3512 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.6950 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 2.5566 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 1.9661 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -0.6815 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 0.3967 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.5294 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.9029 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 0.9668 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 -0.0286 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 0.7494 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 1.9293 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 1.0969 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6902 1.3263 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4430 0.0445 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -0.5086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7888 2.4030 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 1.0782 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 2.6549 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -0.5297 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6669 1.6445 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5722 2.8448 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9022 2.9769 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 4.3612 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3928 3.7975 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1358 3.8165 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2208 5.1106 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 3.8196 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -0.9317 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4529 -1.8455 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.6702 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -3.3508 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -3.5940 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -3.7244 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 3.1500 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 3.2659 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 3.6457 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 4.0759 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.4862 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.6191 3.1538 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
17 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 1 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
58 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
54 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
50 11 1 0 0 0 0
82 52 1 0 0 0 0
47 13 1 0 0 0 0
77 56 1 0 0 0 0
44 15 1 0 0 0 0
72 60 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
3 86 1 1 0 0 0
6 87 1 1 0 0 0
7 88 1 0 0 0 0
8 89 1 6 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
16 98 1 0 0 0 0
19 99 1 1 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 1 0 0 0
23103 1 1 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 1 0 0 0
26107 1 0 0 0 0
27108 1 6 0 0 0
28109 1 0 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
32114 1 1 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
43125 1 0 0 0 0
46126 1 0 0 0 0
50127 1 1 0 0 0
52128 1 1 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 6 0 0 0
56132 1 6 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 6 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 6 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
70147 1 1 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
73151 1 6 0 0 0
74152 1 0 0 0 0
75153 1 6 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
78157 1 6 0 0 0
79158 1 0 0 0 0
80159 1 6 0 0 0
81160 1 0 0 0 0
81161 1 0 0 0 0
81162 1 0 0 0 0
M END
3D MOL for NP0021099 (Demethylchromomycin A3)
RDKit 3D
162169 0 0 0 0 0 0 0 0999 V2000
3.7984 -2.8125 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -2.4851 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -3.2393 0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0147 -4.3091 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -4.1932 -1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -5.5664 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0970 -6.5544 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -5.7622 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -5.0927 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -5.3726 -1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.2139 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 -2.4415 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 -1.4941 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -1.8085 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -1.0209 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -1.3203 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -0.5202 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 -0.9084 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4727 -0.0970 1.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6551 -0.5516 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7787 0.4635 0.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8478 0.0727 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9782 -0.2050 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1650 -1.7134 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4364 -2.4242 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2481 -2.7598 -0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3666 -1.7006 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6580 -2.2146 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 -0.2194 -0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6657 0.4040 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0842 0.2909 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.8724 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1498 2.3994 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8162 3.5170 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6107 4.0706 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 4.0525 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 2.1648 1.7580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6452 3.5834 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 1.2370 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 0.5681 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 1.3328 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 0.8813 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.9900 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.0940 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 0.4271 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 1.5559 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 -0.3551 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.0717 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 1.1368 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.8826 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5005 -0.3807 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.4404 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6404 0.1260 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 1.0566 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4697 0.6060 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 0.0169 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1411 0.8963 -2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5636 0.4822 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0032 0.5582 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 1.1751 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0741 0.3647 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2021 1.2125 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7442 1.8598 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3087 0.4131 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5007 2.2568 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7128 2.8838 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8699 2.6575 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1929 3.2537 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 1.8349 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3328 3.1677 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2730 4.0304 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1059 2.4877 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6570 -0.9538 -2.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7062 -1.6522 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 -1.7122 -2.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7291 -3.1948 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 -1.2747 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 2.4300 1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1140 2.4780 2.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 2.6992 1.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6431 2.9795 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 1.7387 0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -3.9335 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -2.7957 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.3327 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -3.6800 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.8042 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -6.2051 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -6.8952 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -5.2394 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -5.5624 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.0115 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -5.8639 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.0060 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -3.4450 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -2.0466 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -2.6981 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -2.1966 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6535 -0.3507 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0425 -1.4848 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4911 -0.9007 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1968 0.3168 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8729 0.1537 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0348 -1.7751 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3234 -2.1575 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9174 -3.4130 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7880 -1.8989 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0593 -1.9268 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 -1.4953 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5051 0.0943 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9124 -0.3340 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3957 0.5060 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2550 1.3937 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1447 2.5114 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7088 5.1952 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4483 3.7947 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6762 3.7549 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.1281 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 3.9152 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 4.3248 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 3.5627 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 1.3258 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 2.3512 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.6950 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 2.5566 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 1.9661 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -0.6815 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 0.3967 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.5294 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.9029 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 0.9668 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 -0.0286 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 0.7494 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 1.9293 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 1.0969 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6902 1.3263 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4430 0.0445 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -0.5086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7888 2.4030 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 1.0782 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 2.6549 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -0.5297 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6669 1.6445 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5722 2.8448 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9022 2.9769 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 4.3612 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3928 3.7975 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1358 3.8165 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2208 5.1106 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 3.8196 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -0.9317 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4529 -1.8455 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.6702 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -3.3508 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -3.5940 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -3.7244 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 3.1500 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 3.2659 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 3.6457 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 4.0759 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.4862 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.6191 3.1538 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
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 1
62 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
65 70 1 0
70 71 1 0
70 72 1 0
58 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
54 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
50 11 1 0
82 52 1 0
47 13 1 0
77 56 1 0
44 15 1 0
72 60 1 0
39 19 1 0
31 23 1 0
1 83 1 0
1 84 1 0
1 85 1 0
3 86 1 1
6 87 1 1
7 88 1 0
8 89 1 6
9 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
11 94 1 6
12 95 1 0
12 96 1 0
14 97 1 0
16 98 1 0
19 99 1 1
20100 1 0
20101 1 0
21102 1 1
23103 1 1
24104 1 0
24105 1 0
25106 1 1
26107 1 0
27108 1 6
28109 1 0
29110 1 6
30111 1 0
30112 1 0
30113 1 0
32114 1 1
35115 1 0
35116 1 0
35117 1 0
37118 1 1
38119 1 0
38120 1 0
38121 1 0
41122 1 0
41123 1 0
41124 1 0
43125 1 0
46126 1 0
50127 1 1
52128 1 1
53129 1 0
53130 1 0
54131 1 6
56132 1 6
57133 1 0
57134 1 0
58135 1 6
60136 1 6
61137 1 0
61138 1 0
63139 1 0
63140 1 0
63141 1 0
64142 1 0
65143 1 6
68144 1 0
68145 1 0
68146 1 0
70147 1 1
71148 1 0
71149 1 0
71150 1 0
73151 1 6
74152 1 0
75153 1 6
76154 1 0
76155 1 0
76156 1 0
78157 1 6
79158 1 0
80159 1 6
81160 1 0
81161 1 0
81162 1 0
M END
3D SDF for NP0021099 (Demethylchromomycin A3)
Mrv1652307042107573D
162169 0 0 0 0 999 V2000
3.7984 -2.8125 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -2.4851 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -3.2393 0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0147 -4.3091 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -4.1932 -1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -5.5664 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0970 -6.5544 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -5.7622 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -5.0927 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -5.3726 -1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.2139 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 -2.4415 1.8969 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3620 -1.4941 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -1.8085 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -1.0209 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -1.3203 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -0.5202 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 -0.9084 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4727 -0.0970 1.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6551 -0.5516 0.9061 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7787 0.4635 0.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8478 0.0727 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9782 -0.2050 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1650 -1.7134 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4364 -2.4242 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2481 -2.7598 -0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3666 -1.7006 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6580 -2.2146 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 -0.2194 -0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6657 0.4040 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0842 0.2909 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.8724 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1498 2.3994 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8162 3.5170 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6107 4.0706 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 4.0525 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 2.1648 1.7580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6452 3.5834 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 1.2370 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 0.5681 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 1.3328 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 0.8813 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.9900 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.0940 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 0.4271 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 1.5559 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 -0.3551 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.0717 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 1.1368 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.8826 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5005 -0.3807 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.4404 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6404 0.1260 1.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2449 1.0566 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4697 0.6060 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 0.0169 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1411 0.8963 -2.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5636 0.4822 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0032 0.5582 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 1.1751 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0741 0.3647 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2021 1.2125 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7442 1.8598 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3087 0.4131 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5007 2.2568 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7128 2.8838 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8699 2.6575 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1929 3.2537 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 1.8349 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3328 3.1677 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2730 4.0304 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1059 2.4877 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6570 -0.9538 -2.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7062 -1.6522 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 -1.7122 -2.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7291 -3.1948 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 -1.2747 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 2.4300 1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1140 2.4780 2.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 2.6992 1.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6431 2.9795 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 1.7387 0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -3.9335 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -2.7957 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.3327 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -3.6800 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.8042 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -6.2051 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -6.8952 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -5.2394 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -5.5624 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.0115 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -5.8639 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.0060 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -3.4450 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -2.0466 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -2.6981 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -2.1966 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6535 -0.3507 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0425 -1.4848 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4911 -0.9007 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1968 0.3168 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8729 0.1537 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0348 -1.7751 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3234 -2.1575 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9174 -3.4130 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7880 -1.8989 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0593 -1.9268 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 -1.4953 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5051 0.0943 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9124 -0.3340 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3957 0.5060 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2550 1.3937 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1447 2.5114 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7088 5.1952 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4483 3.7947 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6762 3.7549 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.1281 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 3.9152 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 4.3248 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 3.5627 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 1.3258 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 2.3512 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.6950 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 2.5566 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 1.9661 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -0.6815 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 0.3967 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.5294 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.9029 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 0.9668 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 -0.0286 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 0.7494 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 1.9293 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 1.0969 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6902 1.3263 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4430 0.0445 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -0.5086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7888 2.4030 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 1.0782 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 2.6549 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -0.5297 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6669 1.6445 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5722 2.8448 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9022 2.9769 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 4.3612 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3928 3.7975 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1358 3.8165 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2208 5.1106 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 3.8196 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -0.9317 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4529 -1.8455 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.6702 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -3.3508 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -3.5940 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -3.7244 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 3.1500 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 3.2659 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 3.6457 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 4.0759 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.4862 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.6191 3.1538 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
17 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 1 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
58 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
54 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
50 11 1 0 0 0 0
82 52 1 0 0 0 0
47 13 1 0 0 0 0
77 56 1 0 0 0 0
44 15 1 0 0 0 0
72 60 1 0 0 0 0
39 19 1 0 0 0 0
31 23 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
3 86 1 1 0 0 0
6 87 1 1 0 0 0
7 88 1 0 0 0 0
8 89 1 6 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 6 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
16 98 1 0 0 0 0
19 99 1 1 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 1 0 0 0
23103 1 1 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 1 0 0 0
26107 1 0 0 0 0
27108 1 6 0 0 0
28109 1 0 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
32114 1 1 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
43125 1 0 0 0 0
46126 1 0 0 0 0
50127 1 1 0 0 0
52128 1 1 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 6 0 0 0
56132 1 6 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 6 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 6 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
70147 1 1 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
73151 1 6 0 0 0
74152 1 0 0 0 0
75153 1 6 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
78157 1 6 0 0 0
79158 1 0 0 0 0
80159 1 6 0 0 0
81160 1 0 0 0 0
81161 1 0 0 0 0
81162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021099
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H80O26/c1-20-33(78-39-18-36(52(25(6)74-39)76-27(8)58)81-37-15-32(60)46(63)22(3)71-37)14-30-12-29-13-31(53(70-11)51(68)45(62)21(2)57)54(50(67)43(29)49(66)42(30)44(20)61)82-40-17-34(47(64)24(5)73-40)79-38-16-35(48(65)23(4)72-38)80-41-19-56(10,69)55(26(7)75-41)77-28(9)59/h12,14,21-26,31-32,34-41,45-48,52-55,57,60-66,69H,13,15-19H2,1-11H3/t21-,22+,23-,24+,25+,26-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,45-,46+,47-,48+,52-,53+,54-,55-,56-/m1/s1
> <INCHI_KEY>
LKAAYCHLHTYRFV-YTCZUGOVSA-N
> <FORMULA>
C56H80O26
> <MOLECULAR_WEIGHT>
1169.23
> <EXACT_MASS>
1168.493782696
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
123.08015070413671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S)-6-{[(6R,7R)-6-{[(2S,4S,5R,6S)-4-{[(2S,4R,5S,6R)-4-{[(2R,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
2.955141703333331
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.232320224853849
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840104284715704
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525594080810514
> <JCHEM_POLAR_SURFACE_AREA>
370.34000000000003
> <JCHEM_REFRACTIVITY>
275.31210000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-6-{[(6R,7R)-6-{[(2S,4S,5R,6S)-4-{[(2S,4R,5S,6R)-4-{[(2R,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021099 (Demethylchromomycin A3)
RDKit 3D
162169 0 0 0 0 0 0 0 0999 V2000
3.7984 -2.8125 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -2.4851 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -3.2393 0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0147 -4.3091 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -4.1932 -1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -5.5664 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0970 -6.5544 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -5.7622 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -5.0927 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -5.3726 -1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.2139 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 -2.4415 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 -1.4941 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -1.8085 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -1.0209 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -1.3203 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -0.5202 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 -0.9084 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4727 -0.0970 1.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6551 -0.5516 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7787 0.4635 0.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8478 0.0727 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9782 -0.2050 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1650 -1.7134 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4364 -2.4242 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2481 -2.7598 -0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3666 -1.7006 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6580 -2.2146 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 -0.2194 -0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6657 0.4040 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0842 0.2909 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.8724 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1498 2.3994 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8162 3.5170 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6107 4.0706 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 4.0525 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 2.1648 1.7580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6452 3.5834 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 1.2370 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 0.5681 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 1.3328 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 0.8813 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.9900 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.0940 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 0.4271 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 1.5559 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 -0.3551 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 0.0717 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 1.1368 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.8826 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5005 -0.3807 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.4404 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6404 0.1260 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 1.0566 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4697 0.6060 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 0.0169 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1411 0.8963 -2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5636 0.4822 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0032 0.5582 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 1.1751 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0741 0.3647 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2021 1.2125 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7442 1.8598 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3087 0.4131 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5007 2.2568 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7128 2.8838 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8699 2.6575 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1929 3.2537 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 1.8349 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3328 3.1677 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2730 4.0304 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1059 2.4877 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6570 -0.9538 -2.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7062 -1.6522 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 -1.7122 -2.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7291 -3.1948 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 -1.2747 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 2.4300 1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1140 2.4780 2.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 2.6992 1.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6431 2.9795 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 1.7387 0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -3.9335 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -2.7957 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.3327 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -3.6800 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.8042 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -6.2051 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -6.8952 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -5.2394 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -5.5624 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.0115 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -5.8639 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.0060 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -3.4450 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -2.0466 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -2.6981 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -2.1966 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6535 -0.3507 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0425 -1.4848 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4911 -0.9007 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1968 0.3168 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8729 0.1537 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0348 -1.7751 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3234 -2.1575 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9174 -3.4130 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7880 -1.8989 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0593 -1.9268 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 -1.4953 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5051 0.0943 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9124 -0.3340 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3957 0.5060 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2550 1.3937 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1447 2.5114 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7088 5.1952 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4483 3.7947 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6762 3.7549 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.1281 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 3.9152 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 4.3248 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 3.5627 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 1.3258 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 2.3512 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 0.6950 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 2.5566 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 1.9661 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -0.6815 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 0.3967 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.5294 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.9029 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 0.9668 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 -0.0286 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 0.7494 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 1.9293 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 1.0969 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6902 1.3263 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4430 0.0445 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -0.5086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7888 2.4030 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 1.0782 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 2.6549 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -0.5297 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6669 1.6445 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5722 2.8448 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9022 2.9769 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 4.3612 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3928 3.7975 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1358 3.8165 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2208 5.1106 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 3.8196 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -0.9317 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4529 -1.8455 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.6702 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -3.3508 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -3.5940 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -3.7244 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 3.1500 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 3.2659 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 3.6457 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 4.0759 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.4862 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.6191 3.1538 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
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
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27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
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34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
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44 45 1 0
45 46 1 0
45 47 2 0
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55 56 1 0
56 57 1 0
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60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 1
62 65 1 0
65 66 1 0
66 67 1 0
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67 69 2 0
65 70 1 0
70 71 1 0
70 72 1 0
58 73 1 0
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73 75 1 0
75 76 1 0
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54 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
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82 52 1 0
47 13 1 0
77 56 1 0
44 15 1 0
72 60 1 0
39 19 1 0
31 23 1 0
1 83 1 0
1 84 1 0
1 85 1 0
3 86 1 1
6 87 1 1
7 88 1 0
8 89 1 6
9 90 1 0
9 91 1 0
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10 93 1 0
11 94 1 6
12 95 1 0
12 96 1 0
14 97 1 0
16 98 1 0
19 99 1 1
20100 1 0
20101 1 0
21102 1 1
23103 1 1
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27108 1 6
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29110 1 6
30111 1 0
30112 1 0
30113 1 0
32114 1 1
35115 1 0
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37118 1 1
38119 1 0
38120 1 0
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41122 1 0
41123 1 0
41124 1 0
43125 1 0
46126 1 0
50127 1 1
52128 1 1
53129 1 0
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56132 1 6
57133 1 0
57134 1 0
58135 1 6
60136 1 6
61137 1 0
61138 1 0
63139 1 0
63140 1 0
63141 1 0
64142 1 0
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70147 1 1
71148 1 0
71149 1 0
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73151 1 6
74152 1 0
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76154 1 0
76155 1 0
76156 1 0
78157 1 6
79158 1 0
80159 1 6
81160 1 0
81161 1 0
81162 1 0
M END
PDB for NP0021099 (Demethylchromomycin A3)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 3.798 -2.813 -0.441 0.00 0.00 C+0 HETATM 2 O UNK 0 2.440 -2.485 -0.742 0.00 0.00 O+0 HETATM 3 C UNK 0 1.669 -3.239 0.271 0.00 0.00 C+0 HETATM 4 C UNK 0 1.015 -4.309 -0.527 0.00 0.00 C+0 HETATM 5 O UNK 0 0.937 -4.193 -1.771 0.00 0.00 O+0 HETATM 6 C UNK 0 0.428 -5.566 -0.007 0.00 0.00 C+0 HETATM 7 O UNK 0 1.097 -6.554 -0.874 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.014 -5.762 -0.497 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.057 -5.093 0.299 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.061 -5.373 -1.821 0.00 0.00 O+0 HETATM 11 C UNK 0 0.802 -2.214 0.813 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.211 -2.442 1.897 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.362 -1.494 1.533 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.662 -1.809 1.800 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.720 -1.021 1.324 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.033 -1.320 1.564 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.108 -0.520 1.052 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.359 -0.908 1.371 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.473 -0.097 1.612 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.655 -0.552 0.906 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.779 0.464 0.984 0.00 0.00 C+0 HETATM 22 O UNK 0 -11.848 0.073 0.180 0.00 0.00 O+0 HETATM 23 C UNK 0 -12.978 -0.205 0.921 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.165 -1.713 1.131 0.00 0.00 C+0 HETATM 25 C UNK 0 -13.436 -2.424 -0.136 0.00 0.00 C+0 HETATM 26 O UNK 0 -12.248 -2.760 -0.825 0.00 0.00 O+0 HETATM 27 C UNK 0 -14.367 -1.701 -1.052 0.00 0.00 C+0 HETATM 28 O UNK 0 -15.658 -2.215 -0.914 0.00 0.00 O+0 HETATM 29 C UNK 0 -14.424 -0.219 -0.900 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.666 0.404 -2.059 0.00 0.00 C+0 HETATM 31 O UNK 0 -14.084 0.291 0.331 0.00 0.00 O+0 HETATM 32 C UNK 0 -10.326 1.872 0.836 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.150 2.399 -0.420 0.00 0.00 O+0 HETATM 34 C UNK 0 -10.816 3.517 -0.923 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.611 4.071 -2.281 0.00 0.00 C+0 HETATM 36 O UNK 0 -11.617 4.053 -0.160 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.149 2.165 1.758 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.645 3.583 1.634 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.190 1.237 1.746 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.827 0.568 0.289 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.840 1.333 -0.524 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.485 0.881 0.053 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.183 1.990 -0.709 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.478 0.094 0.572 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.161 0.427 0.301 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.960 1.556 -0.458 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.107 -0.355 0.779 0.00 0.00 C+0 HETATM 48 C UNK 0 0.263 0.072 0.582 0.00 0.00 C+0 HETATM 49 O UNK 0 0.562 1.137 0.030 0.00 0.00 O+0 HETATM 50 C UNK 0 1.372 -0.883 1.108 0.00 0.00 C+0 HETATM 51 O UNK 0 2.501 -0.381 0.570 0.00 0.00 O+0 HETATM 52 C UNK 0 3.197 0.440 1.514 0.00 0.00 C+0 HETATM 53 C UNK 0 4.640 0.126 1.502 0.00 0.00 C+0 HETATM 54 C UNK 0 5.245 1.057 0.399 0.00 0.00 C+0 HETATM 55 O UNK 0 6.470 0.606 0.010 0.00 0.00 O+0 HETATM 56 C UNK 0 6.377 0.017 -1.246 0.00 0.00 C+0 HETATM 57 C UNK 0 7.141 0.896 -2.237 0.00 0.00 C+0 HETATM 58 C UNK 0 8.564 0.482 -2.167 0.00 0.00 C+0 HETATM 59 O UNK 0 9.003 0.558 -0.848 0.00 0.00 O+0 HETATM 60 C UNK 0 10.233 1.175 -0.756 0.00 0.00 C+0 HETATM 61 C UNK 0 11.074 0.365 0.176 0.00 0.00 C+0 HETATM 62 C UNK 0 12.202 1.212 0.733 0.00 0.00 C+0 HETATM 63 C UNK 0 11.744 1.860 2.002 0.00 0.00 C+0 HETATM 64 O UNK 0 13.309 0.413 0.925 0.00 0.00 O+0 HETATM 65 C UNK 0 12.501 2.257 -0.355 0.00 0.00 C+0 HETATM 66 O UNK 0 13.713 2.884 -0.057 0.00 0.00 O+0 HETATM 67 C UNK 0 14.870 2.658 -0.785 0.00 0.00 C+0 HETATM 68 C UNK 0 16.193 3.254 -0.544 0.00 0.00 C+0 HETATM 69 O UNK 0 14.769 1.835 -1.775 0.00 0.00 O+0 HETATM 70 C UNK 0 11.333 3.168 -0.389 0.00 0.00 C+0 HETATM 71 C UNK 0 11.273 4.030 -1.627 0.00 0.00 C+0 HETATM 72 O UNK 0 10.106 2.488 -0.245 0.00 0.00 O+0 HETATM 73 C UNK 0 8.657 -0.954 -2.683 0.00 0.00 C+0 HETATM 74 O UNK 0 9.706 -1.652 -2.083 0.00 0.00 O+0 HETATM 75 C UNK 0 7.374 -1.712 -2.390 0.00 0.00 C+0 HETATM 76 C UNK 0 7.729 -3.195 -2.193 0.00 0.00 C+0 HETATM 77 O UNK 0 6.897 -1.275 -1.179 0.00 0.00 O+0 HETATM 78 C UNK 0 5.231 2.430 1.010 0.00 0.00 C+0 HETATM 79 O UNK 0 6.114 2.478 2.058 0.00 0.00 O+0 HETATM 80 C UNK 0 3.802 2.699 1.444 0.00 0.00 C+0 HETATM 81 C UNK 0 3.643 2.979 2.909 0.00 0.00 C+0 HETATM 82 O UNK 0 2.933 1.739 0.981 0.00 0.00 O+0 HETATM 83 H UNK 0 3.798 -3.934 -0.676 0.00 0.00 H+0 HETATM 84 H UNK 0 3.959 -2.796 0.633 0.00 0.00 H+0 HETATM 85 H UNK 0 4.535 -2.333 -0.997 0.00 0.00 H+0 HETATM 86 H UNK 0 2.377 -3.680 0.922 0.00 0.00 H+0 HETATM 87 H UNK 0 0.558 -5.804 1.018 0.00 0.00 H+0 HETATM 88 H UNK 0 0.852 -6.205 -1.789 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.154 -6.895 -0.504 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.799 -5.239 1.383 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.075 -5.562 0.100 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.175 -4.011 0.129 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.723 -5.864 -2.378 0.00 0.00 H+0 HETATM 94 H UNK 0 0.083 -2.006 -0.118 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.516 -3.445 2.077 0.00 0.00 H+0 HETATM 96 H UNK 0 0.231 -2.047 2.861 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.915 -2.698 2.411 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.316 -2.197 2.164 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.653 -0.351 2.765 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.043 -1.485 1.414 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.491 -0.901 -0.137 0.00 0.00 H+0 HETATM 102 H UNK 0 -11.197 0.317 2.053 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.873 0.154 1.984 0.00 0.00 H+0 HETATM 104 H UNK 0 -14.035 -1.775 1.837 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.323 -2.158 1.660 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.917 -3.413 0.137 0.00 0.00 H+0 HETATM 107 H UNK 0 -11.788 -1.899 -1.029 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.059 -1.927 -2.108 0.00 0.00 H+0 HETATM 109 H UNK 0 -16.307 -1.495 -1.133 0.00 0.00 H+0 HETATM 110 H UNK 0 -15.505 0.094 -1.051 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.912 -0.334 -2.475 0.00 0.00 H+0 HETATM 112 H UNK 0 -14.396 0.506 -2.909 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.255 1.394 -1.863 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.145 2.511 1.305 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.709 5.195 -2.203 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.448 3.795 -2.995 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.676 3.755 -2.771 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.586 2.128 2.810 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.495 3.915 0.583 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.143 4.325 2.260 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.582 3.563 2.031 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.395 1.326 -1.617 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.948 2.351 -0.238 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.714 0.695 -0.688 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.925 2.557 -1.077 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.177 1.966 -0.769 0.00 0.00 H+0 HETATM 127 H UNK 0 1.390 -0.682 2.216 0.00 0.00 H+0 HETATM 128 H UNK 0 2.700 0.397 2.507 0.00 0.00 H+0 HETATM 129 H UNK 0 5.112 0.529 2.438 0.00 0.00 H+0 HETATM 130 H UNK 0 4.941 -0.903 1.320 0.00 0.00 H+0 HETATM 131 H UNK 0 4.497 0.967 -0.433 0.00 0.00 H+0 HETATM 132 H UNK 0 5.337 -0.029 -1.619 0.00 0.00 H+0 HETATM 133 H UNK 0 6.688 0.749 -3.242 0.00 0.00 H+0 HETATM 134 H UNK 0 7.013 1.929 -1.855 0.00 0.00 H+0 HETATM 135 H UNK 0 9.232 1.097 -2.770 0.00 0.00 H+0 HETATM 136 H UNK 0 10.690 1.326 -1.772 0.00 0.00 H+0 HETATM 137 H UNK 0 10.443 0.045 1.044 0.00 0.00 H+0 HETATM 138 H UNK 0 11.532 -0.509 -0.286 0.00 0.00 H+0 HETATM 139 H UNK 0 10.789 2.403 1.932 0.00 0.00 H+0 HETATM 140 H UNK 0 11.686 1.078 2.817 0.00 0.00 H+0 HETATM 141 H UNK 0 12.495 2.655 2.297 0.00 0.00 H+0 HETATM 142 H UNK 0 13.079 -0.530 0.651 0.00 0.00 H+0 HETATM 143 H UNK 0 12.667 1.645 -1.274 0.00 0.00 H+0 HETATM 144 H UNK 0 16.572 2.845 0.445 0.00 0.00 H+0 HETATM 145 H UNK 0 16.902 2.977 -1.363 0.00 0.00 H+0 HETATM 146 H UNK 0 16.117 4.361 -0.443 0.00 0.00 H+0 HETATM 147 H UNK 0 11.393 3.797 0.546 0.00 0.00 H+0 HETATM 148 H UNK 0 12.136 3.817 -2.273 0.00 0.00 H+0 HETATM 149 H UNK 0 11.221 5.111 -1.364 0.00 0.00 H+0 HETATM 150 H UNK 0 10.360 3.820 -2.257 0.00 0.00 H+0 HETATM 151 H UNK 0 8.876 -0.932 -3.758 0.00 0.00 H+0 HETATM 152 H UNK 0 10.453 -1.845 -2.717 0.00 0.00 H+0 HETATM 153 H UNK 0 6.648 -1.670 -3.222 0.00 0.00 H+0 HETATM 154 H UNK 0 8.369 -3.351 -1.305 0.00 0.00 H+0 HETATM 155 H UNK 0 8.218 -3.594 -3.121 0.00 0.00 H+0 HETATM 156 H UNK 0 6.774 -3.724 -2.033 0.00 0.00 H+0 HETATM 157 H UNK 0 5.588 3.150 0.244 0.00 0.00 H+0 HETATM 158 H UNK 0 5.999 3.266 2.646 0.00 0.00 H+0 HETATM 159 H UNK 0 3.502 3.646 0.896 0.00 0.00 H+0 HETATM 160 H UNK 0 3.576 4.076 3.061 0.00 0.00 H+0 HETATM 161 H UNK 0 4.377 2.486 3.569 0.00 0.00 H+0 HETATM 162 H UNK 0 2.595 2.619 3.154 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 CONECT 3 2 4 11 86 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 87 CONECT 7 6 88 CONECT 8 6 9 10 89 CONECT 9 8 90 91 92 CONECT 10 8 93 CONECT 11 3 12 50 94 CONECT 12 11 13 95 96 CONECT 13 12 14 47 CONECT 14 13 15 97 CONECT 15 14 16 44 CONECT 16 15 17 98 CONECT 17 16 18 40 CONECT 18 17 19 CONECT 19 18 20 39 99 CONECT 20 19 21 100 101 CONECT 21 20 22 32 102 CONECT 22 21 23 CONECT 23 22 24 31 103 CONECT 24 23 25 104 105 CONECT 25 24 26 27 106 CONECT 26 25 107 CONECT 27 25 28 29 108 CONECT 28 27 109 CONECT 29 27 30 31 110 CONECT 30 29 111 112 113 CONECT 31 29 23 CONECT 32 21 33 37 114 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 115 116 117 CONECT 36 34 CONECT 37 32 38 39 118 CONECT 38 37 119 120 121 CONECT 39 37 19 CONECT 40 17 41 42 CONECT 41 40 122 123 124 CONECT 42 40 43 44 CONECT 43 42 125 CONECT 44 42 45 15 CONECT 45 44 46 47 CONECT 46 45 126 CONECT 47 45 48 13 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 11 127 CONECT 51 50 52 CONECT 52 51 53 82 128 CONECT 53 52 54 129 130 CONECT 54 53 55 78 131 CONECT 55 54 56 CONECT 56 55 57 77 132 CONECT 57 56 58 133 134 CONECT 58 57 59 73 135 CONECT 59 58 60 CONECT 60 59 61 72 136 CONECT 61 60 62 137 138 CONECT 62 61 63 64 65 CONECT 63 62 139 140 141 CONECT 64 62 142 CONECT 65 62 66 70 143 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 144 145 146 CONECT 69 67 CONECT 70 65 71 72 147 CONECT 71 70 148 149 150 CONECT 72 70 60 CONECT 73 58 74 75 151 CONECT 74 73 152 CONECT 75 73 76 77 153 CONECT 76 75 154 155 156 CONECT 77 75 56 CONECT 78 54 79 80 157 CONECT 79 78 158 CONECT 80 78 81 82 159 CONECT 81 80 160 161 162 CONECT 82 80 52 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 3 CONECT 87 6 CONECT 88 7 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 14 CONECT 98 16 CONECT 99 19 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 30 CONECT 113 30 CONECT 114 32 CONECT 115 35 CONECT 116 35 CONECT 117 35 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 38 CONECT 122 41 CONECT 123 41 CONECT 124 41 CONECT 125 43 CONECT 126 46 CONECT 127 50 CONECT 128 52 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 56 CONECT 133 57 CONECT 134 57 CONECT 135 58 CONECT 136 60 CONECT 137 61 CONECT 138 61 CONECT 139 63 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 68 CONECT 145 68 CONECT 146 68 CONECT 147 70 CONECT 148 71 CONECT 149 71 CONECT 150 71 CONECT 151 73 CONECT 152 74 CONECT 153 75 CONECT 154 76 CONECT 155 76 CONECT 156 76 CONECT 157 78 CONECT 158 79 CONECT 159 80 CONECT 160 81 CONECT 161 81 CONECT 162 81 MASTER 0 0 0 0 0 0 0 0 162 0 338 0 END SMILES for NP0021099 (Demethylchromomycin A3)[H]OC1=C2C(=O)[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0021099 (Demethylchromomycin A3)InChI=1S/C56H80O26/c1-20-33(78-39-18-36(52(25(6)74-39)76-27(8)58)81-37-15-32(60)46(63)22(3)71-37)14-30-12-29-13-31(53(70-11)51(68)45(62)21(2)57)54(50(67)43(29)49(66)42(30)44(20)61)82-40-17-34(47(64)24(5)73-40)79-38-16-35(48(65)23(4)72-38)80-41-19-56(10,69)55(26(7)75-41)77-28(9)59/h12,14,21-26,31-32,34-41,45-48,52-55,57,60-66,69H,13,15-19H2,1-11H3/t21-,22+,23-,24+,25+,26-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,45-,46+,47-,48+,52-,53+,54-,55-,56-/m1/s1 3D Structure for NP0021099 (Demethylchromomycin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H80O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1169.2300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1168.49378 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S)-6-{[(6R,7R)-6-{[(2S,4S,5R,6S)-4-{[(2S,4R,5S,6R)-4-{[(2R,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S)-6-{[(6R,7R)-6-{[(2S,4S,5R,6S)-4-{[(2S,4R,5S,6R)-4-{[(2R,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@H]1CC2=C(C(=O)[C@@H]1O[C@H]1C[C@H](O[C@H]3C[C@@H](O[C@@H]4C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@H](O[C@@H]4C[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](OC(C)=O)[C@H](C)O3)=CC1=C2)C(=O)[C@H](O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H80O26/c1-20-33(78-39-18-36(52(25(6)74-39)76-27(8)58)81-37-15-32(60)46(63)22(3)71-37)14-30-12-29-13-31(53(70-11)51(68)45(62)21(2)57)54(50(67)43(29)49(66)42(30)44(20)61)82-40-17-34(47(64)24(5)73-40)79-38-16-35(48(65)23(4)72-38)80-41-19-56(10,69)55(26(7)75-41)77-28(9)59/h12,14,21-26,31-32,34-41,45-48,52-55,57,60-66,69H,13,15-19H2,1-11H3/t21-,22+,23-,24+,25+,26-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,45-,46+,47-,48+,52-,53+,54-,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LKAAYCHLHTYRFV-YTCZUGOVSA-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 | NPA021355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589290 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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