Showing NP-Card for Ramoplanin A1 (NP0014154)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:24:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014154 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ramoplanin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ramoplanin A1 is found in Actinoplanes and Streptomyces fungicidicus. Based on a literature review very few articles have been published on (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-49-(C-hydroxycarbonimidoyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]-2-{[(2Z,4E)-1-hydroxyocta-2,4-dien-1-ylidene]amino}butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014154 (Ramoplanin A1)
Mrv1652307042107003D
332341 0 0 0 0 999 V2000
16.0431 1.2686 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5351 2.3764 5.2773 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3372 3.1419 4.8030 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6959 4.2242 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2037 4.2167 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5579 5.2833 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1755 5.4109 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3318 4.5059 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1420 4.9009 -1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6759 3.3413 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8661 2.6456 -0.9508 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6349 1.3994 -1.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8284 0.5005 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7258 -0.5951 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2344 0.6535 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5019 2.4727 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2049 3.0265 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4339 1.7786 -1.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1230 1.7106 -0.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6648 0.4398 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5140 0.6017 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -0.8438 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -1.9420 -0.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3725 -1.9689 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 -2.1884 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 -2.2427 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4034 -2.0673 -3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4385 -2.1241 -4.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0786 -1.8389 -4.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0870 -1.7943 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9999 -2.4103 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1327 -1.4983 -1.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6640 -3.7303 -1.7875 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7883 -4.9217 -1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0563 -5.6375 -1.1661 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5129 -6.1784 -2.4480 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7729 -5.2112 -3.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2524 -6.0170 -4.7069 N 0 0 2 0 0 0 0 0 0 0 0 0
6.5945 -5.7674 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7682 -6.4006 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -5.9171 -0.6833 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 -6.4977 0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9625 -6.2552 1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3356 -7.0160 2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2483 -6.7401 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 -8.0042 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0352 -8.5814 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 -8.7511 0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -8.4680 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3482 -9.5124 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -9.1434 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 -10.0173 -3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -11.3605 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -12.2517 -4.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -11.7719 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 -10.8573 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -8.4389 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -7.5791 2.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -9.0501 1.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -8.9685 1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6213 -10.3587 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 -11.4871 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -12.7599 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 -12.9159 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -14.1865 1.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -11.8047 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -10.5365 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -8.4171 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 -8.7826 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -7.5121 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -6.2513 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5037 -5.3748 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9360 -5.1938 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -6.0012 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 -5.4588 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -4.7893 -1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -5.3491 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -4.8746 1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9066 -5.8787 2.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6076 -7.1161 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 -8.1539 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5703 -9.3495 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8977 -9.4925 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5746 -8.4291 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9503 -7.2486 2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -3.6238 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 -3.5674 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0461 -2.5080 2.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 -1.6649 1.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3957 -2.0754 1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9607 -2.1068 2.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4286 -2.5081 2.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6014 -3.7876 2.0048 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.6132 -1.4092 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 -2.3703 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 -0.2518 -0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.1113 -0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7905 1.3469 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4848 1.4082 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8531 1.6509 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5716 1.8400 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9230 2.0886 -0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6395 2.1575 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4539 3.3877 1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2329 3.4436 2.5698 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3476 4.0773 3.6587 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9343 5.3417 3.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6920 2.1309 3.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4466 2.3924 4.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5658 1.4586 2.0307 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4257 0.0825 2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1061 1.8912 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4656 0.9266 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3823 1.4288 -1.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8234 1.2944 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5027 2.0426 -3.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7313 3.3125 -3.7073 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4574 2.9829 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9205 2.3116 -3.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.6596 2.6205 -4.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5129 1.0507 -2.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.8226 1.3785 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6923 0.6906 -1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.4811 0.9726 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8655 1.7739 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5055 1.5324 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 1.6808 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 0.9394 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 2.8681 1.4948 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9917 4.2304 1.0454 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2064 7.7180 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6712 7.3143 0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0601 8.3488 -1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 9.1430 -0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1226 10.1453 0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9475 11.0078 1.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9896 11.7731 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 12.1086 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 8.2155 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 8.3688 1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5975 7.1954 -1.0816 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8023 8.5011 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 6.0898 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 5.9324 -2.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 5.1963 -2.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4448 4.7143 -2.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5043 5.7712 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6698 6.4493 -3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3781 8.7793 -2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2511 7.4940 0.2649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 6.0921 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 3.9976 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 4.3624 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 2.9194 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3868 1.5642 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 0.9444 -3.4974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 1.3740 -2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7705 1.6909 7.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8313 0.4958 6.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1198 0.8655 5.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0652 1.9921 4.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2301 3.0574 5.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5774 2.4543 4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8567 3.5953 5.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3316 5.0233 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5948 3.3729 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2284 6.1027 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5657 6.3410 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6495 2.8535 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9521 3.2961 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6218 1.7559 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0451 -7.1040 3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -8.0784 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014154 (Ramoplanin A1)
RDKit 3D
332341 0 0 0 0 0 0 0 0999 V2000
16.0431 1.2686 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5351 2.3764 5.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0014154 (Ramoplanin A1)
Mrv1652307042107003D
332341 0 0 0 0 999 V2000
16.0431 1.2686 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5351 2.3764 5.2773 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.9624 1.4822 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2645 5.6754 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2172 3.8348 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7098 4.7936 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4670 8.1570 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 9.7473 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 10.8690 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 9.7281 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 10.5131 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 11.2265 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 12.0122 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 12.7590 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 12.6398 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 11.6792 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 12.8281 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 6.1994 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5500 7.0065 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 8.4217 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 9.2993 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 8.7039 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 4.8198 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 3.9425 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 6.2049 -4.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7595 7.9884 -4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4725 9.2722 -3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 5.5682 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5642 3.2233 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9960 0.8327 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 0.5671 -4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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143144 2 0 0 0 0
137145 1 0 0 0 0
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118282 1 0 0 0 0
119283 1 1 0 0 0
120284 1 0 0 0 0
121285 1 6 0 0 0
122286 1 0 0 0 0
123287 1 6 0 0 0
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125289 1 0 0 0 0
126290 1 0 0 0 0
129291 1 0 0 0 0
130292 1 1 0 0 0
131293 1 6 0 0 0
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132296 1 0 0 0 0
133297 1 0 0 0 0
136298 1 0 0 0 0
137299 1 6 0 0 0
139300 1 0 0 0 0
140301 1 0 0 0 0
142302 1 0 0 0 0
143303 1 0 0 0 0
144304 1 0 0 0 0
147305 1 0 0 0 0
148306 1 0 0 0 0
148307 1 0 0 0 0
151308 1 0 0 0 0
152309 1 6 0 0 0
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154312 1 1 0 0 0
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160320 1 1 0 0 0
161321 1 0 0 0 0
161322 1 0 0 0 0
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164324 1 0 0 0 0
165325 1 6 0 0 0
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168327 1 0 0 0 0
170328 1 0 0 0 0
173329 1 0 0 0 0
177330 1 6 0 0 0
179331 1 0 0 0 0
179332 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014154
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C118H152ClN21O40/c1-8-9-10-11-15-22-81(152)126-76(50-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-33-44-77(150)71(119)49-65)139-101(160)55(4)125-104(163)74(47-54(2)3)127-82(153)51-124-107(166)86(60-23-34-66(146)35-24-60)135-110(169)85(58(7)145)133-112(171)88(64-31-42-70(43-32-64)176-118-99(96(157)94(155)79(53-142)178-118)180-117-97(158)95(156)93(154)78(52-141)177-117)134-103(162)72(20-16-45-120)128-105(164)75(48-59-18-13-12-14-19-59)130-108(167)83(56(5)143)132-113(172)89(62-27-38-68(148)39-28-62)137-114(173)90(63-29-40-69(149)41-30-63)136-109(168)84(57(6)144)131-102(161)73(21-17-46-121)129-111(170)87(138-115(92)174)61-25-36-67(147)37-26-61/h10-15,18-19,22-44,49,54-58,72-76,78-79,83-99,117-118,141-150,154-158H,8-9,16-17,20-21,45-48,50-53,120-121H2,1-7H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b11-10+,22-15-/t55-,56+,57-,58-,72-,73-,74+,75+,76+,78-,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,117-,118+/m1/s1
> <INCHI_KEY>
QMJRFQRMRCJRIV-NIIZMFKTSA-N
> <FORMULA>
C118H152ClN21O40
> <MOLECULAR_WEIGHT>
2540.07
> <EXACT_MASS>
2538.0193965
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
332
> <JCHEM_AVERAGE_POLARIZABILITY>
257.52125705435697
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-octa-2,4-dienamido]butanediamide
> <JCHEM_LOGP>
-9.236896197930172
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.77103512203832
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853495148800401
> <JCHEM_PKA_STRONGEST_BASIC>
10.291933074773976
> <JCHEM_POLAR_SURFACE_AREA>
999.5900000000004
> <JCHEM_REFRACTIVITY>
627.6430000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-octa-2,4-dienamido]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014154 (Ramoplanin A1)
RDKit 3D
332341 0 0 0 0 0 0 0 0999 V2000
16.0431 1.2686 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5351 2.3764 5.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3372 3.1419 4.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6959 4.2242 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2037 4.2167 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5579 5.2833 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1755 5.4109 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014154 (Ramoplanin A1)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 16.043 1.269 6.184 0.00 0.00 C+0 HETATM 2 C UNK 0 16.535 2.376 5.277 0.00 0.00 C+0 HETATM 3 C UNK 0 15.337 3.142 4.803 0.00 0.00 C+0 HETATM 4 C UNK 0 15.696 4.224 3.890 0.00 0.00 C+0 HETATM 5 C UNK 0 15.204 4.217 2.623 0.00 0.00 C+0 HETATM 6 C UNK 0 15.558 5.283 1.731 0.00 0.00 C+0 HETATM 7 C UNK 0 15.175 5.411 0.494 0.00 0.00 C+0 HETATM 8 C UNK 0 14.332 4.506 -0.209 0.00 0.00 C+0 HETATM 9 O UNK 0 14.142 4.901 -1.460 0.00 0.00 O+0 HETATM 10 N UNK 0 13.676 3.341 0.087 0.00 0.00 N+0 HETATM 11 C UNK 0 12.866 2.646 -0.951 0.00 0.00 C+0 HETATM 12 C UNK 0 13.635 1.399 -1.274 0.00 0.00 C+0 HETATM 13 C UNK 0 13.828 0.500 -0.137 0.00 0.00 C+0 HETATM 14 N UNK 0 14.726 -0.595 -0.253 0.00 0.00 N+0 HETATM 15 O UNK 0 13.234 0.654 0.949 0.00 0.00 O+0 HETATM 16 C UNK 0 11.502 2.473 -0.493 0.00 0.00 C+0 HETATM 17 O UNK 0 11.205 3.026 0.636 0.00 0.00 O+0 HETATM 18 N UNK 0 10.434 1.779 -1.109 0.00 0.00 N+0 HETATM 19 C UNK 0 9.123 1.711 -0.555 0.00 0.00 C+0 HETATM 20 C UNK 0 8.665 0.440 0.015 0.00 0.00 C+0 HETATM 21 O UNK 0 7.514 0.602 0.606 0.00 0.00 O+0 HETATM 22 N UNK 0 9.203 -0.844 0.048 0.00 0.00 N+0 HETATM 23 C UNK 0 9.274 -1.942 -0.848 0.00 0.00 C+0 HETATM 24 C UNK 0 10.373 -1.969 -1.819 0.00 0.00 C+0 HETATM 25 C UNK 0 11.677 -2.188 -1.476 0.00 0.00 C+0 HETATM 26 C UNK 0 12.699 -2.243 -2.396 0.00 0.00 C+0 HETATM 27 C UNK 0 12.403 -2.067 -3.724 0.00 0.00 C+0 HETATM 28 O UNK 0 13.438 -2.124 -4.647 0.00 0.00 O+0 HETATM 29 C UNK 0 11.079 -1.839 -4.108 0.00 0.00 C+0 HETATM 30 C UNK 0 10.087 -1.794 -3.152 0.00 0.00 C+0 HETATM 31 C UNK 0 8.000 -2.410 -1.458 0.00 0.00 C+0 HETATM 32 O UNK 0 7.133 -1.498 -1.700 0.00 0.00 O+0 HETATM 33 N UNK 0 7.664 -3.730 -1.788 0.00 0.00 N+0 HETATM 34 C UNK 0 7.788 -4.922 -1.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.056 -5.638 -1.166 0.00 0.00 C+0 HETATM 36 C UNK 0 9.513 -6.178 -2.448 0.00 0.00 C+0 HETATM 37 C UNK 0 9.773 -5.211 -3.543 0.00 0.00 C+0 HETATM 38 N UNK 0 10.252 -6.017 -4.707 0.00 0.00 N+0 HETATM 39 C UNK 0 6.595 -5.767 -1.371 0.00 0.00 C+0 HETATM 40 O UNK 0 6.768 -6.401 -2.473 0.00 0.00 O+0 HETATM 41 N UNK 0 5.398 -5.917 -0.683 0.00 0.00 N+0 HETATM 42 C UNK 0 5.061 -6.498 0.573 0.00 0.00 C+0 HETATM 43 C UNK 0 5.963 -6.255 1.729 0.00 0.00 C+0 HETATM 44 C UNK 0 5.336 -7.016 2.912 0.00 0.00 C+0 HETATM 45 O UNK 0 7.248 -6.740 1.606 0.00 0.00 O+0 HETATM 46 C UNK 0 4.944 -8.004 0.450 0.00 0.00 C+0 HETATM 47 O UNK 0 6.035 -8.581 0.142 0.00 0.00 O+0 HETATM 48 N UNK 0 3.789 -8.751 0.642 0.00 0.00 N+0 HETATM 49 C UNK 0 2.470 -8.468 0.005 0.00 0.00 C+0 HETATM 50 C UNK 0 2.348 -9.512 -0.994 0.00 0.00 C+0 HETATM 51 C UNK 0 2.059 -9.143 -2.313 0.00 0.00 C+0 HETATM 52 C UNK 0 1.951 -10.017 -3.347 0.00 0.00 C+0 HETATM 53 C UNK 0 2.139 -11.361 -3.067 0.00 0.00 C+0 HETATM 54 O UNK 0 2.028 -12.252 -4.123 0.00 0.00 O+0 HETATM 55 C UNK 0 2.425 -11.772 -1.784 0.00 0.00 C+0 HETATM 56 C UNK 0 2.529 -10.857 -0.750 0.00 0.00 C+0 HETATM 57 C UNK 0 1.531 -8.439 1.134 0.00 0.00 C+0 HETATM 58 O UNK 0 1.995 -7.579 2.030 0.00 0.00 O+0 HETATM 59 N UNK 0 0.354 -9.050 1.479 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.024 -8.969 1.151 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.621 -10.359 1.351 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.985 -11.487 0.892 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.484 -12.760 1.056 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.697 -12.916 1.721 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.239 -14.187 1.909 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.362 -11.805 2.193 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.822 -10.537 2.005 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.443 -8.417 -0.126 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.800 -8.783 -1.145 0.00 0.00 O+0 HETATM 70 N UNK 0 -2.500 -7.512 -0.369 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.747 -6.251 0.297 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.504 -5.375 0.369 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.936 -5.194 -1.041 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.501 -6.001 1.108 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.779 -5.459 -0.418 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.331 -4.789 -1.422 0.00 0.00 O+0 HETATM 77 N UNK 0 -5.137 -5.349 -0.152 0.00 0.00 N+0 HETATM 78 C UNK 0 -5.829 -4.875 1.007 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.907 -5.879 2.144 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.608 -7.116 1.784 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.928 -8.154 1.212 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.570 -9.350 0.869 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.898 -9.492 1.106 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.575 -8.429 1.688 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.950 -7.249 2.028 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.313 -3.624 1.600 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.036 -3.567 1.721 0.00 0.00 O+0 HETATM 88 N UNK 0 -6.046 -2.508 2.042 0.00 0.00 N+0 HETATM 89 C UNK 0 -6.944 -1.665 1.323 0.00 0.00 C+0 HETATM 90 C UNK 0 -8.396 -2.075 1.377 0.00 0.00 C+0 HETATM 91 C UNK 0 -8.961 -2.107 2.780 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.429 -2.508 2.630 0.00 0.00 C+0 HETATM 93 N UNK 0 -10.601 -3.788 2.005 0.00 0.00 N+0 HETATM 94 C UNK 0 -6.613 -1.409 -0.089 0.00 0.00 C+0 HETATM 95 O UNK 0 -6.874 -2.370 -0.894 0.00 0.00 O+0 HETATM 96 N UNK 0 -6.053 -0.252 -0.641 0.00 0.00 N+0 HETATM 97 C UNK 0 -6.353 1.111 -0.361 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.790 1.347 -0.404 0.00 0.00 C+0 HETATM 99 C UNK 0 -8.485 1.408 -1.590 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.853 1.651 -1.618 0.00 0.00 C+0 HETATM 101 C UNK 0 -10.572 1.840 -0.434 0.00 0.00 C+0 HETATM 102 O UNK 0 -11.923 2.089 -0.438 0.00 0.00 O+0 HETATM 103 C UNK 0 -12.640 2.158 0.757 0.00 0.00 C+0 HETATM 104 O UNK 0 -12.454 3.388 1.439 0.00 0.00 O+0 HETATM 105 C UNK 0 -13.233 3.444 2.570 0.00 0.00 C+0 HETATM 106 C UNK 0 -12.348 4.077 3.659 0.00 0.00 C+0 HETATM 107 O UNK 0 -11.934 5.342 3.293 0.00 0.00 O+0 HETATM 108 C UNK 0 -13.692 2.131 3.093 0.00 0.00 C+0 HETATM 109 O UNK 0 -14.447 2.392 4.251 0.00 0.00 O+0 HETATM 110 C UNK 0 -14.566 1.459 2.031 0.00 0.00 C+0 HETATM 111 O UNK 0 -14.426 0.083 2.221 0.00 0.00 O+0 HETATM 112 C UNK 0 -14.106 1.891 0.653 0.00 0.00 C+0 HETATM 113 O UNK 0 -14.466 0.927 -0.269 0.00 0.00 O+0 HETATM 114 C UNK 0 -15.382 1.429 -1.192 0.00 0.00 C+0 HETATM 115 O UNK 0 -14.823 1.294 -2.458 0.00 0.00 O+0 HETATM 116 C UNK 0 -15.503 2.043 -3.411 0.00 0.00 C+0 HETATM 117 C UNK 0 -14.731 3.313 -3.707 0.00 0.00 C+0 HETATM 118 O UNK 0 -13.457 2.983 -4.197 0.00 0.00 O+0 HETATM 119 C UNK 0 -16.921 2.312 -3.027 0.00 0.00 C+0 HETATM 120 O UNK 0 -17.660 2.620 -4.187 0.00 0.00 O+0 HETATM 121 C UNK 0 -17.513 1.051 -2.425 0.00 0.00 C+0 HETATM 122 O UNK 0 -18.823 1.379 -2.059 0.00 0.00 O+0 HETATM 123 C UNK 0 -16.692 0.691 -1.206 0.00 0.00 C+0 HETATM 124 O UNK 0 -17.481 0.973 -0.080 0.00 0.00 O+0 HETATM 125 C UNK 0 -9.866 1.774 0.748 0.00 0.00 C+0 HETATM 126 C UNK 0 -8.505 1.532 0.758 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.684 1.681 0.838 0.00 0.00 C+0 HETATM 128 O UNK 0 -4.734 0.939 1.293 0.00 0.00 O+0 HETATM 129 N UNK 0 -5.959 2.868 1.495 0.00 0.00 N+0 HETATM 130 C UNK 0 -5.992 4.230 1.045 0.00 0.00 C+0 HETATM 131 C UNK 0 -7.378 4.818 1.365 0.00 0.00 C+0 HETATM 132 C UNK 0 -7.694 4.774 2.827 0.00 0.00 C+0 HETATM 133 O UNK 0 -7.454 6.166 0.958 0.00 0.00 O+0 HETATM 134 C UNK 0 -5.722 4.466 -0.365 0.00 0.00 C+0 HETATM 135 O UNK 0 -6.743 4.339 -1.144 0.00 0.00 O+0 HETATM 136 N UNK 0 -4.503 4.812 -0.983 0.00 0.00 N+0 HETATM 137 C UNK 0 -3.613 5.902 -0.594 0.00 0.00 C+0 HETATM 138 C UNK 0 -4.364 7.074 -0.114 0.00 0.00 C+0 HETATM 139 C UNK 0 -4.206 7.718 1.087 0.00 0.00 C+0 HETATM 140 C UNK 0 -4.936 8.824 1.461 0.00 0.00 C+0 HETATM 141 C UNK 0 -5.875 9.338 0.623 0.00 0.00 C+0 HETATM 142 O UNK 0 -6.644 10.463 0.957 0.00 0.00 O+0 HETATM 143 C UNK 0 -6.070 8.716 -0.607 0.00 0.00 C+0 HETATM 144 C UNK 0 -5.340 7.621 -0.963 0.00 0.00 C+0 HETATM 145 C UNK 0 -2.473 5.491 0.221 0.00 0.00 C+0 HETATM 146 O UNK 0 -2.695 4.584 1.103 0.00 0.00 O+0 HETATM 147 N UNK 0 -1.142 5.951 0.177 0.00 0.00 N+0 HETATM 148 C UNK 0 -0.671 7.314 0.247 0.00 0.00 C+0 HETATM 149 C UNK 0 -0.206 7.858 -1.051 0.00 0.00 C+0 HETATM 150 O UNK 0 -1.058 7.884 -1.994 0.00 0.00 O+0 HETATM 151 N UNK 0 1.060 8.349 -1.361 0.00 0.00 N+0 HETATM 152 C UNK 0 1.925 9.143 -0.462 0.00 0.00 C+0 HETATM 153 C UNK 0 1.123 10.145 0.300 0.00 0.00 C+0 HETATM 154 C UNK 0 1.948 11.008 1.213 0.00 0.00 C+0 HETATM 155 C UNK 0 2.990 11.773 0.408 0.00 0.00 C+0 HETATM 156 C UNK 0 1.055 12.109 1.818 0.00 0.00 C+0 HETATM 157 C UNK 0 2.725 8.216 0.358 0.00 0.00 C+0 HETATM 158 O UNK 0 2.662 8.369 1.623 0.00 0.00 O+0 HETATM 159 N UNK 0 3.555 7.177 -0.084 0.00 0.00 N+0 HETATM 160 C UNK 0 4.598 7.195 -1.082 0.00 0.00 C+0 HETATM 161 C UNK 0 4.802 8.501 -1.774 0.00 0.00 C+0 HETATM 162 C UNK 0 4.293 6.090 -2.018 0.00 0.00 C+0 HETATM 163 O UNK 0 3.061 5.932 -2.318 0.00 0.00 O+0 HETATM 164 N UNK 0 5.206 5.196 -2.610 0.00 0.00 N+0 HETATM 165 C UNK 0 6.445 4.714 -2.040 0.00 0.00 C+0 HETATM 166 C UNK 0 7.504 5.771 -2.028 0.00 0.00 C+0 HETATM 167 C UNK 0 7.670 6.449 -3.225 0.00 0.00 C+0 HETATM 168 C UNK 0 8.611 7.447 -3.372 0.00 0.00 C+0 HETATM 169 C UNK 0 9.406 7.778 -2.299 0.00 0.00 C+0 HETATM 170 O UNK 0 10.378 8.779 -2.376 0.00 0.00 O+0 HETATM 171 C UNK 0 9.238 7.102 -1.115 0.00 0.00 C+0 HETATM 172 Cl UNK 0 10.251 7.494 0.265 0.00 0.00 Cl+0 HETATM 173 C UNK 0 8.283 6.092 -0.972 0.00 0.00 C+0 HETATM 174 C UNK 0 6.306 3.998 -0.772 0.00 0.00 C+0 HETATM 175 O UNK 0 5.437 4.362 0.057 0.00 0.00 O+0 HETATM 176 O UNK 0 7.101 2.919 -0.439 0.00 0.00 O+0 HETATM 177 C UNK 0 8.053 2.377 -1.382 0.00 0.00 C+0 HETATM 178 C UNK 0 7.387 1.564 -2.375 0.00 0.00 C+0 HETATM 179 N UNK 0 7.969 0.944 -3.497 0.00 0.00 N+0 HETATM 180 O UNK 0 6.127 1.374 -2.238 0.00 0.00 O+0 HETATM 181 H UNK 0 15.771 1.691 7.148 0.00 0.00 H+0 HETATM 182 H UNK 0 16.831 0.496 6.238 0.00 0.00 H+0 HETATM 183 H UNK 0 15.120 0.866 5.689 0.00 0.00 H+0 HETATM 184 H UNK 0 17.065 1.992 4.381 0.00 0.00 H+0 HETATM 185 H UNK 0 17.230 3.057 5.796 0.00 0.00 H+0 HETATM 186 H UNK 0 14.577 2.454 4.368 0.00 0.00 H+0 HETATM 187 H UNK 0 14.857 3.595 5.709 0.00 0.00 H+0 HETATM 188 H UNK 0 16.332 5.023 4.169 0.00 0.00 H+0 HETATM 189 H UNK 0 14.595 3.373 2.453 0.00 0.00 H+0 HETATM 190 H UNK 0 16.228 6.103 2.121 0.00 0.00 H+0 HETATM 191 H UNK 0 15.566 6.341 -0.061 0.00 0.00 H+0 HETATM 192 H UNK 0 13.649 2.853 0.973 0.00 0.00 H+0 HETATM 193 H UNK 0 12.952 3.296 -1.859 0.00 0.00 H+0 HETATM 194 H UNK 0 14.622 1.756 -1.702 0.00 0.00 H+0 HETATM 195 H UNK 0 13.159 0.882 -2.152 0.00 0.00 H+0 HETATM 196 H UNK 0 14.975 -1.191 0.554 0.00 0.00 H+0 HETATM 197 H UNK 0 15.146 -0.792 -1.177 0.00 0.00 H+0 HETATM 198 H UNK 0 10.649 1.304 -2.003 0.00 0.00 H+0 HETATM 199 H UNK 0 9.201 2.454 0.365 0.00 0.00 H+0 HETATM 200 H UNK 0 9.688 -1.076 1.016 0.00 0.00 H+0 HETATM 201 H UNK 0 9.506 -2.862 -0.146 0.00 0.00 H+0 HETATM 202 H UNK 0 11.926 -2.325 -0.437 0.00 0.00 H+0 HETATM 203 H UNK 0 13.720 -2.436 -2.085 0.00 0.00 H+0 HETATM 204 H UNK 0 13.713 -3.001 -5.088 0.00 0.00 H+0 HETATM 205 H UNK 0 10.888 -1.700 -5.157 0.00 0.00 H+0 HETATM 206 H UNK 0 9.078 -1.617 -3.478 0.00 0.00 H+0 HETATM 207 H UNK 0 7.227 -3.844 -2.759 0.00 0.00 H+0 HETATM 208 H UNK 0 7.678 -4.614 0.089 0.00 0.00 H+0 HETATM 209 H UNK 0 9.875 -5.021 -0.696 0.00 0.00 H+0 HETATM 210 H UNK 0 8.993 -6.537 -0.430 0.00 0.00 H+0 HETATM 211 H UNK 0 8.927 -7.074 -2.799 0.00 0.00 H+0 HETATM 212 H UNK 0 10.537 -6.660 -2.231 0.00 0.00 H+0 HETATM 213 H UNK 0 8.955 -4.624 -3.922 0.00 0.00 H+0 HETATM 214 H UNK 0 10.667 -4.597 -3.218 0.00 0.00 H+0 HETATM 215 H UNK 0 9.651 -6.898 -4.658 0.00 0.00 H+0 HETATM 216 H UNK 0 11.218 -6.361 -4.470 0.00 0.00 H+0 HETATM 217 H UNK 0 4.525 -5.526 -1.206 0.00 0.00 H+0 HETATM 218 H UNK 0 4.044 -6.133 0.892 0.00 0.00 H+0 HETATM 219 H UNK 0 5.944 -5.189 2.068 0.00 0.00 H+0 HETATM 220 H UNK 0 4.359 -6.639 3.187 0.00 0.00 H+0 HETATM 221 H UNK 0 6.045 -7.104 3.762 0.00 0.00 H+0 HETATM 222 H UNK 0 5.191 -8.078 2.564 0.00 0.00 H+0 HETATM 223 H UNK 0 7.362 -7.656 1.967 0.00 0.00 H+0 HETATM 224 H UNK 0 3.789 -9.589 1.261 0.00 0.00 H+0 HETATM 225 H UNK 0 2.575 -7.463 -0.469 0.00 0.00 H+0 HETATM 226 H UNK 0 1.907 -8.084 -2.545 0.00 0.00 H+0 HETATM 227 H UNK 0 1.719 -9.660 -4.361 0.00 0.00 H+0 HETATM 228 H UNK 0 2.884 -12.473 -4.656 0.00 0.00 H+0 HETATM 229 H UNK 0 2.567 -12.839 -1.616 0.00 0.00 H+0 HETATM 230 H UNK 0 2.755 -11.155 0.260 0.00 0.00 H+0 HETATM 231 H UNK 0 0.496 -9.821 2.257 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.524 -8.409 2.022 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.047 -11.408 0.376 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.952 -13.630 0.673 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.861 -14.549 1.190 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.304 -11.905 2.713 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.326 -9.641 2.360 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.233 -7.753 -1.135 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.082 -6.528 1.325 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.667 -4.385 0.763 0.00 0.00 H+0 HETATM 241 H UNK 0 -1.333 -5.924 -1.761 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.115 -4.181 -1.437 0.00 0.00 H+0 HETATM 243 H UNK 0 0.189 -5.289 -1.013 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.727 -5.983 2.087 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.796 -5.675 -0.948 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.912 -4.663 0.766 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.551 -5.356 2.924 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.949 -6.027 2.674 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.876 -8.121 0.996 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.022 -10.161 0.418 0.00 0.00 H+0 HETATM 251 H UNK 0 -8.472 -10.393 0.869 0.00 0.00 H+0 HETATM 252 H UNK 0 -9.639 -8.523 1.885 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.547 -6.465 2.478 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.896 -2.243 3.082 0.00 0.00 H+0 HETATM 255 H UNK 0 -6.944 -0.627 1.802 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.613 -3.009 0.818 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.996 -1.295 0.824 0.00 0.00 H+0 HETATM 258 H UNK 0 -8.993 -1.043 3.130 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.408 -2.762 3.457 0.00 0.00 H+0 HETATM 260 H UNK 0 -10.970 -2.395 3.588 0.00 0.00 H+0 HETATM 261 H UNK 0 -10.861 -1.741 1.934 0.00 0.00 H+0 HETATM 262 H UNK 0 -9.920 -4.503 2.294 0.00 0.00 H+0 HETATM 263 H UNK 0 -10.697 -3.712 0.954 0.00 0.00 H+0 HETATM 264 H UNK 0 -5.285 -0.409 -1.380 0.00 0.00 H+0 HETATM 265 H UNK 0 -5.933 1.761 -1.215 0.00 0.00 H+0 HETATM 266 H UNK 0 -7.998 1.272 -2.559 0.00 0.00 H+0 HETATM 267 H UNK 0 -10.377 1.693 -2.562 0.00 0.00 H+0 HETATM 268 H UNK 0 -12.188 1.418 1.478 0.00 0.00 H+0 HETATM 269 H UNK 0 -14.098 4.149 2.470 0.00 0.00 H+0 HETATM 270 H UNK 0 -11.438 3.465 3.814 0.00 0.00 H+0 HETATM 271 H UNK 0 -12.920 4.164 4.607 0.00 0.00 H+0 HETATM 272 H UNK 0 -11.133 5.253 2.701 0.00 0.00 H+0 HETATM 273 H UNK 0 -12.860 1.488 3.388 0.00 0.00 H+0 HETATM 274 H UNK 0 -15.312 2.772 3.967 0.00 0.00 H+0 HETATM 275 H UNK 0 -15.596 1.734 2.246 0.00 0.00 H+0 HETATM 276 H UNK 0 -14.655 -0.370 1.378 0.00 0.00 H+0 HETATM 277 H UNK 0 -14.643 2.858 0.448 0.00 0.00 H+0 HETATM 278 H UNK 0 -15.617 2.504 -0.965 0.00 0.00 H+0 HETATM 279 H UNK 0 -15.511 1.434 -4.343 0.00 0.00 H+0 HETATM 280 H UNK 0 -15.284 3.862 -4.484 0.00 0.00 H+0 HETATM 281 H UNK 0 -14.643 3.928 -2.777 0.00 0.00 H+0 HETATM 282 H UNK 0 -13.589 2.803 -5.182 0.00 0.00 H+0 HETATM 283 H UNK 0 -17.002 3.132 -2.295 0.00 0.00 H+0 HETATM 284 H UNK 0 -18.053 3.539 -4.106 0.00 0.00 H+0 HETATM 285 H UNK 0 -17.546 0.230 -3.169 0.00 0.00 H+0 HETATM 286 H UNK 0 -19.238 0.732 -1.466 0.00 0.00 H+0 HETATM 287 H UNK 0 -16.547 -0.419 -1.241 0.00 0.00 H+0 HETATM 288 H UNK 0 -17.691 1.921 0.002 0.00 0.00 H+0 HETATM 289 H UNK 0 -10.326 1.912 1.737 0.00 0.00 H+0 HETATM 290 H UNK 0 -7.962 1.482 1.687 0.00 0.00 H+0 HETATM 291 H UNK 0 -6.184 2.780 2.541 0.00 0.00 H+0 HETATM 292 H UNK 0 -5.316 4.794 1.733 0.00 0.00 H+0 HETATM 293 H UNK 0 -8.183 4.306 0.814 0.00 0.00 H+0 HETATM 294 H UNK 0 -8.264 5.675 3.109 0.00 0.00 H+0 HETATM 295 H UNK 0 -8.217 3.835 3.079 0.00 0.00 H+0 HETATM 296 H UNK 0 -6.710 4.794 3.370 0.00 0.00 H+0 HETATM 297 H UNK 0 -8.214 6.329 0.339 0.00 0.00 H+0 HETATM 298 H UNK 0 -4.224 4.206 -1.815 0.00 0.00 H+0 HETATM 299 H UNK 0 -3.178 6.265 -1.590 0.00 0.00 H+0 HETATM 300 H UNK 0 -3.454 7.307 1.761 0.00 0.00 H+0 HETATM 301 H UNK 0 -4.789 9.315 2.416 0.00 0.00 H+0 HETATM 302 H UNK 0 -7.529 10.287 1.442 0.00 0.00 H+0 HETATM 303 H UNK 0 -6.827 9.155 -1.254 0.00 0.00 H+0 HETATM 304 H UNK 0 -5.516 7.159 -1.921 0.00 0.00 H+0 HETATM 305 H UNK 0 -0.328 5.244 0.089 0.00 0.00 H+0 HETATM 306 H UNK 0 0.175 7.354 1.009 0.00 0.00 H+0 HETATM 307 H UNK 0 -1.413 8.010 0.673 0.00 0.00 H+0 HETATM 308 H UNK 0 1.467 8.157 -2.308 0.00 0.00 H+0 HETATM 309 H UNK 0 2.641 9.747 -1.080 0.00 0.00 H+0 HETATM 310 H UNK 0 0.645 10.869 -0.430 0.00 0.00 H+0 HETATM 311 H UNK 0 0.249 9.728 0.847 0.00 0.00 H+0 HETATM 312 H UNK 0 2.387 10.513 2.086 0.00 0.00 H+0 HETATM 313 H UNK 0 3.958 11.226 0.382 0.00 0.00 H+0 HETATM 314 H UNK 0 2.630 12.012 -0.605 0.00 0.00 H+0 HETATM 315 H UNK 0 3.234 12.759 0.897 0.00 0.00 H+0 HETATM 316 H UNK 0 1.692 12.640 2.558 0.00 0.00 H+0 HETATM 317 H UNK 0 0.163 11.679 2.284 0.00 0.00 H+0 HETATM 318 H UNK 0 0.822 12.828 1.014 0.00 0.00 H+0 HETATM 319 H UNK 0 3.435 6.199 0.353 0.00 0.00 H+0 HETATM 320 H UNK 0 5.550 7.006 -0.514 0.00 0.00 H+0 HETATM 321 H UNK 0 5.818 8.422 -2.279 0.00 0.00 H+0 HETATM 322 H UNK 0 4.947 9.299 -1.036 0.00 0.00 H+0 HETATM 323 H UNK 0 4.115 8.704 -2.599 0.00 0.00 H+0 HETATM 324 H UNK 0 4.971 4.820 -3.587 0.00 0.00 H+0 HETATM 325 H UNK 0 6.883 3.942 -2.763 0.00 0.00 H+0 HETATM 326 H UNK 0 7.049 6.205 -4.092 0.00 0.00 H+0 HETATM 327 H UNK 0 8.759 7.988 -4.293 0.00 0.00 H+0 HETATM 328 H UNK 0 10.473 9.272 -3.274 0.00 0.00 H+0 HETATM 329 H UNK 0 8.145 5.568 -0.043 0.00 0.00 H+0 HETATM 330 H UNK 0 8.564 3.223 -1.908 0.00 0.00 H+0 HETATM 331 H UNK 0 8.996 0.833 -3.595 0.00 0.00 H+0 HETATM 332 H UNK 0 7.401 0.567 -4.291 0.00 0.00 H+0 CONECT 1 2 181 182 183 CONECT 2 1 3 184 185 CONECT 3 2 4 186 187 CONECT 4 3 5 188 CONECT 5 4 6 189 CONECT 6 5 7 190 CONECT 7 6 8 191 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 192 CONECT 11 10 12 16 193 CONECT 12 11 13 194 195 CONECT 13 12 14 15 CONECT 14 13 196 197 CONECT 15 13 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 198 CONECT 19 18 20 177 199 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 200 CONECT 23 22 24 31 201 CONECT 24 23 25 30 CONECT 25 24 26 202 CONECT 26 25 27 203 CONECT 27 26 28 29 CONECT 28 27 204 CONECT 29 27 30 205 CONECT 30 29 24 206 CONECT 31 23 32 33 CONECT 32 31 CONECT 33 31 34 207 CONECT 34 33 35 39 208 CONECT 35 34 36 209 210 CONECT 36 35 37 211 212 CONECT 37 36 38 213 214 CONECT 38 37 215 216 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 217 CONECT 42 41 43 46 218 CONECT 43 42 44 45 219 CONECT 44 43 220 221 222 CONECT 45 43 223 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 224 CONECT 49 48 50 57 225 CONECT 50 49 51 56 CONECT 51 50 52 226 CONECT 52 51 53 227 CONECT 53 52 54 55 CONECT 54 53 228 CONECT 55 53 56 229 CONECT 56 55 50 230 CONECT 57 49 58 59 CONECT 58 57 CONECT 59 57 60 231 CONECT 60 59 61 68 232 CONECT 61 60 62 67 CONECT 62 61 63 233 CONECT 63 62 64 234 CONECT 64 63 65 66 CONECT 65 64 235 CONECT 66 64 67 236 CONECT 67 66 61 237 CONECT 68 60 69 70 CONECT 69 68 CONECT 70 68 71 238 CONECT 71 70 72 75 239 CONECT 72 71 73 74 240 CONECT 73 72 241 242 243 CONECT 74 72 244 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 78 245 CONECT 78 77 79 86 246 CONECT 79 78 80 247 248 CONECT 80 79 81 85 CONECT 81 80 82 249 CONECT 82 81 83 250 CONECT 83 82 84 251 CONECT 84 83 85 252 CONECT 85 84 80 253 CONECT 86 78 87 88 CONECT 87 86 CONECT 88 86 89 254 CONECT 89 88 90 94 255 CONECT 90 89 91 256 257 CONECT 91 90 92 258 259 CONECT 92 91 93 260 261 CONECT 93 92 262 263 CONECT 94 89 95 96 CONECT 95 94 CONECT 96 94 97 264 CONECT 97 96 98 127 265 CONECT 98 97 99 126 CONECT 99 98 100 266 CONECT 100 99 101 267 CONECT 101 100 102 125 CONECT 102 101 103 CONECT 103 102 104 112 268 CONECT 104 103 105 CONECT 105 104 106 108 269 CONECT 106 105 107 270 271 CONECT 107 106 272 CONECT 108 105 109 110 273 CONECT 109 108 274 CONECT 110 108 111 112 275 CONECT 111 110 276 CONECT 112 110 113 103 277 CONECT 113 112 114 CONECT 114 113 115 123 278 CONECT 115 114 116 CONECT 116 115 117 119 279 CONECT 117 116 118 280 281 CONECT 118 117 282 CONECT 119 116 120 121 283 CONECT 120 119 284 CONECT 121 119 122 123 285 CONECT 122 121 286 CONECT 123 121 124 114 287 CONECT 124 123 288 CONECT 125 101 126 289 CONECT 126 125 98 290 CONECT 127 97 128 129 CONECT 128 127 CONECT 129 127 130 291 CONECT 130 129 131 134 292 CONECT 131 130 132 133 293 CONECT 132 131 294 295 296 CONECT 133 131 297 CONECT 134 130 135 136 CONECT 135 134 CONECT 136 134 137 298 CONECT 137 136 138 145 299 CONECT 138 137 139 144 CONECT 139 138 140 300 CONECT 140 139 141 301 CONECT 141 140 142 143 CONECT 142 141 302 CONECT 143 141 144 303 CONECT 144 143 138 304 CONECT 145 137 146 147 CONECT 146 145 CONECT 147 145 148 305 CONECT 148 147 149 306 307 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 152 308 CONECT 152 151 153 157 309 CONECT 153 152 154 310 311 CONECT 154 153 155 156 312 CONECT 155 154 313 314 315 CONECT 156 154 316 317 318 CONECT 157 152 158 159 CONECT 158 157 CONECT 159 157 160 319 CONECT 160 159 161 162 320 CONECT 161 160 321 322 323 CONECT 162 160 163 164 CONECT 163 162 CONECT 164 162 165 324 CONECT 165 164 166 174 325 CONECT 166 165 167 173 CONECT 167 166 168 326 CONECT 168 167 169 327 CONECT 169 168 170 171 CONECT 170 169 328 CONECT 171 169 172 173 CONECT 172 171 CONECT 173 171 166 329 CONECT 174 165 175 176 CONECT 175 174 CONECT 176 174 177 CONECT 177 176 178 19 330 CONECT 178 177 179 180 CONECT 179 178 331 332 CONECT 180 178 CONECT 181 1 CONECT 182 1 CONECT 183 1 CONECT 184 2 CONECT 185 2 CONECT 186 3 CONECT 187 3 CONECT 188 4 CONECT 189 5 CONECT 190 6 CONECT 191 7 CONECT 192 10 CONECT 193 11 CONECT 194 12 CONECT 195 12 CONECT 196 14 CONECT 197 14 CONECT 198 18 CONECT 199 19 CONECT 200 22 CONECT 201 23 CONECT 202 25 CONECT 203 26 CONECT 204 28 CONECT 205 29 CONECT 206 30 CONECT 207 33 CONECT 208 34 CONECT 209 35 CONECT 210 35 CONECT 211 36 CONECT 212 36 CONECT 213 37 CONECT 214 37 CONECT 215 38 CONECT 216 38 CONECT 217 41 CONECT 218 42 CONECT 219 43 CONECT 220 44 CONECT 221 44 CONECT 222 44 CONECT 223 45 CONECT 224 48 CONECT 225 49 CONECT 226 51 CONECT 227 52 CONECT 228 54 CONECT 229 55 CONECT 230 56 CONECT 231 59 CONECT 232 60 CONECT 233 62 CONECT 234 63 CONECT 235 65 CONECT 236 66 CONECT 237 67 CONECT 238 70 CONECT 239 71 CONECT 240 72 CONECT 241 73 CONECT 242 73 CONECT 243 73 CONECT 244 74 CONECT 245 77 CONECT 246 78 CONECT 247 79 CONECT 248 79 CONECT 249 81 CONECT 250 82 CONECT 251 83 CONECT 252 84 CONECT 253 85 CONECT 254 88 CONECT 255 89 CONECT 256 90 CONECT 257 90 CONECT 258 91 CONECT 259 91 CONECT 260 92 CONECT 261 92 CONECT 262 93 CONECT 263 93 CONECT 264 96 CONECT 265 97 CONECT 266 99 CONECT 267 100 CONECT 268 103 CONECT 269 105 CONECT 270 106 CONECT 271 106 CONECT 272 107 CONECT 273 108 CONECT 274 109 CONECT 275 110 CONECT 276 111 CONECT 277 112 CONECT 278 114 CONECT 279 116 CONECT 280 117 CONECT 281 117 CONECT 282 118 CONECT 283 119 CONECT 284 120 CONECT 285 121 CONECT 286 122 CONECT 287 123 CONECT 288 124 CONECT 289 125 CONECT 290 126 CONECT 291 129 CONECT 292 130 CONECT 293 131 CONECT 294 132 CONECT 295 132 CONECT 296 132 CONECT 297 133 CONECT 298 136 CONECT 299 137 CONECT 300 139 CONECT 301 140 CONECT 302 142 CONECT 303 143 CONECT 304 144 CONECT 305 147 CONECT 306 148 CONECT 307 148 CONECT 308 151 CONECT 309 152 CONECT 310 153 CONECT 311 153 CONECT 312 154 CONECT 313 155 CONECT 314 155 CONECT 315 155 CONECT 316 156 CONECT 317 156 CONECT 318 156 CONECT 319 159 CONECT 320 160 CONECT 321 161 CONECT 322 161 CONECT 323 161 CONECT 324 164 CONECT 325 165 CONECT 326 167 CONECT 327 168 CONECT 328 170 CONECT 329 173 CONECT 330 177 CONECT 331 179 CONECT 332 179 MASTER 0 0 0 0 0 0 0 0 332 0 682 0 END SMILES for NP0014154 (Ramoplanin A1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0014154 (Ramoplanin A1)InChI=1S/C118H152ClN21O40/c1-8-9-10-11-15-22-81(152)126-76(50-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-33-44-77(150)71(119)49-65)139-101(160)55(4)125-104(163)74(47-54(2)3)127-82(153)51-124-107(166)86(60-23-34-66(146)35-24-60)135-110(169)85(58(7)145)133-112(171)88(64-31-42-70(43-32-64)176-118-99(96(157)94(155)79(53-142)178-118)180-117-97(158)95(156)93(154)78(52-141)177-117)134-103(162)72(20-16-45-120)128-105(164)75(48-59-18-13-12-14-19-59)130-108(167)83(56(5)143)132-113(172)89(62-27-38-68(148)39-28-62)137-114(173)90(63-29-40-69(149)41-30-63)136-109(168)84(57(6)144)131-102(161)73(21-17-46-121)129-111(170)87(138-115(92)174)61-25-36-67(147)37-26-61/h10-15,18-19,22-44,49,54-58,72-76,78-79,83-99,117-118,141-150,154-158H,8-9,16-17,20-21,45-48,50-53,120-121H2,1-7H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b11-10+,22-15-/t55-,56+,57-,58-,72-,73-,74+,75+,76+,78-,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,117-,118+/m1/s1 3D Structure for NP0014154 (Ramoplanin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C118H152ClN21O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2540.0700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2538.01940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-octa-2,4-dienamido]butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-octa-2,4-dienamido]succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)C1=CC=C(O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@H](C)O)C1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC(Cl)=C(O)C=C1)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C118H152ClN21O40/c1-8-9-10-11-15-22-81(152)126-76(50-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-33-44-77(150)71(119)49-65)139-101(160)55(4)125-104(163)74(47-54(2)3)127-82(153)51-124-107(166)86(60-23-34-66(146)35-24-60)135-110(169)85(58(7)145)133-112(171)88(64-31-42-70(43-32-64)176-118-99(96(157)94(155)79(53-142)178-118)180-117-97(158)95(156)93(154)78(52-141)177-117)134-103(162)72(20-16-45-120)128-105(164)75(48-59-18-13-12-14-19-59)130-108(167)83(56(5)143)132-113(172)89(62-27-38-68(148)39-28-62)137-114(173)90(63-29-40-69(149)41-30-63)136-109(168)84(57(6)144)131-102(161)73(21-17-46-121)129-111(170)87(138-115(92)174)61-25-36-67(147)37-26-61/h10-15,18-19,22-44,49,54-58,72-76,78-79,83-99,117-118,141-150,154-158H,8-9,16-17,20-21,45-48,50-53,120-121H2,1-7H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b11-10+,22-15-/t55-,56+,57-,58-,72-,73-,74+,75+,76+,78-,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,117-,118+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QMJRFQRMRCJRIV-NIIZMFKTSA-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 | NPA028646 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34986267 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 76963330 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
