Showing NP-Card for Sch 20562 (NP0001715)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-29 17:15:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001715 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sch 20562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sch 20562 is found in Aeromonas and Aeromonas sp. W-10 NRRL B11053. It was first documented in 1999 (PMID: 10395274). Based on a literature review very few articles have been published on (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-15-ethylidene-5,11,14,17,20,23-hexahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,8-dioxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-3-hydroxytetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001715 (Sch 20562)
Mrv1652307012117053D
192195 0 0 0 0 999 V2000
2.8188 3.7838 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.2974 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 2.0656 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 1.8264 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 1.2066 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2721 0.9210 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 0.9502 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1398 0.8620 -0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0331 2.1627 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 -0.1475 -1.7798 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9501 -1.5730 -1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0315 -2.3295 -0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3842 -2.3780 -1.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1359 -1.1021 -1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3672 -0.7731 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0820 0.5116 0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4443 0.4805 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3081 -0.6189 0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4804 -0.4538 1.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1224 0.8757 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 0.9409 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -0.2043 0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 0.9266 0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -0.3567 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0307 -0.6612 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 0.2790 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -1.8902 -1.2885 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -2.8749 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5701 -4.1702 -0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6951 -4.5732 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -3.8997 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -2.9896 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -2.0858 -1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -3.9557 -0.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 -4.4636 0.7165 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1905 -5.9477 0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0737 -6.7619 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -7.3088 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -8.0930 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -8.3720 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -9.1799 -1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -7.8328 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -7.0392 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 -3.7695 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 -2.5895 1.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2848 -4.3236 1.7352 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1838 -4.9557 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6774 -6.1581 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 -6.8863 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 -4.4028 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 -5.2531 -1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.0215 -0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7430 -2.2521 0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0553 -2.8912 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9905 -3.1051 -0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2651 -3.7606 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3177 -4.0405 -0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4219 -4.0721 1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9423 -0.8819 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 -0.6603 -1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 0.2736 0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 0.3850 1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0683 0.5834 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.4296 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 1.7332 -0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 1.5056 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 3.1148 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1413 3.7766 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5752 3.6969 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 5.0915 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9854 5.5794 0.7311 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4154 6.2752 1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 7.4099 1.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1461 8.6072 2.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4451 9.7452 1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 7.8047 -0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8352 7.2773 -0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 7.5879 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9748 8.7652 -0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9886 6.5562 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9658 5.9165 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 3.3039 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 3.5816 1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 3.2206 1.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 2.4414 0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2615 2.9847 -0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6179 4.2933 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 4.9362 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 6.1116 -1.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 6.2311 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 5.1249 0.7068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 2.1186 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 2.6449 3.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 1.3170 1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -0.0662 1.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4991 -0.8133 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 3.4365 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 4.9114 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 3.7824 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 4.0501 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 2.1052 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 1.7194 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 -0.0091 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1986 0.9396 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0928 2.7860 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9305 0.0719 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6192 0.1254 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6072 -2.1627 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 -1.7611 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6430 -3.4299 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0988 -2.1403 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4167 -2.8441 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 -3.1220 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6618 -0.2119 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1257 -1.1771 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9484 -1.6435 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4355 -0.7582 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5093 1.3885 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 0.7562 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 0.3466 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9364 1.4792 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2856 -0.5425 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9113 -1.6247 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1295 -1.3031 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4750 -0.5769 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6516 0.7863 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8187 1.1095 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3206 1.6476 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 1.7050 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 -1.1285 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 -2.1067 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 -2.6489 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 -5.0008 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -5.6520 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -4.3405 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -4.0347 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 -4.3758 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -4.3924 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -4.4066 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -6.2855 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -6.0466 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -7.1204 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 -8.5238 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -9.3940 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -8.0273 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -6.6531 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -4.2800 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 -6.5917 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6124 -2.6140 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5715 -2.1482 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9045 -3.8147 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5121 -3.7871 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2464 -2.1830 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1300 -3.3986 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3055 -4.8667 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 1.1251 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9584 -0.6119 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0845 1.1005 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 0.5558 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 1.3198 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 2.2795 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 3.7315 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9001 3.1825 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7822 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1952 4.5912 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 3.6816 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 4.7624 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6583 7.2470 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 8.3206 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2251 8.8346 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 9.9834 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 8.9232 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 7.4114 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 7.2351 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 9.3909 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4916 7.0546 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9294 6.2063 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 3.7857 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 1.4685 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 2.2396 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 2.9394 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 4.5701 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 7.0736 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 5.0040 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -0.3701 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -1.5742 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -1.3627 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -0.1146 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
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85 92 1 0 0 0 0
92 93 2 0 0 0 0
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80 71 1 0 0 0 0
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95189 1 6 0 0 0
96190 1 0 0 0 0
96191 1 0 0 0 0
96192 1 0 0 0 0
M END
3D MOL for NP0001715 (Sch 20562)
RDKit 3D
192195 0 0 0 0 0 0 0 0999 V2000
2.8188 3.7838 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.2974 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 2.0656 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1745 0.9502 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1398 0.8620 -0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6489 0.9409 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9379 4.0501 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 2.1052 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 1.7194 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1986 0.9396 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5093 1.3885 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 0.7562 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 0.3466 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.6516 0.7863 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8187 1.1095 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3206 1.6476 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 1.7050 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 -1.1285 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 -2.1067 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5298 -4.0347 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0845 1.1005 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4904 7.0736 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8555 -0.1146 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
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5 7 1 0
7 8 1 0
8 9 1 0
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11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
3 21 1 0
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24 25 1 0
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29 31 1 0
28 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
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38 39 1 0
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40 41 1 0
40 42 1 0
42 43 2 0
35 44 1 0
44 45 2 0
44 46 1 0
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50 52 1 0
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53 54 1 0
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67 82 1 0
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80 71 1 0
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1 97 1 0
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1 99 1 0
2100 1 0
4101 1 0
7102 1 0
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10107 1 0
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17120 1 0
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34138 1 0
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41144 1 0
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55157 1 0
57158 1 0
57159 1 0
61160 1 0
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66163 1 0
66164 1 0
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86184 1 0
86185 1 0
88186 1 0
90187 1 0
91188 1 0
95189 1 6
96190 1 0
96191 1 0
96192 1 0
M END
3D SDF for NP0001715 (Sch 20562)
Mrv1652307012117053D
192195 0 0 0 0 999 V2000
2.8188 3.7838 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.2974 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 2.0656 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 1.8264 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 1.2066 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2721 0.9210 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 0.9502 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1398 0.8620 -0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0331 2.1627 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 -0.1475 -1.7798 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9501 -1.5730 -1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0315 -2.3295 -0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3842 -2.3780 -1.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1359 -1.1021 -1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3672 -0.7731 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0820 0.5116 0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4443 0.4805 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3081 -0.6189 0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4804 -0.4538 1.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1224 0.8757 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 0.9409 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -0.2043 0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 0.9266 0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -0.3567 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0307 -0.6612 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 0.2790 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -1.8902 -1.2885 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -2.8749 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5701 -4.1702 -0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6951 -4.5732 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -3.8997 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9162 -4.4636 0.7165 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1905 -5.9477 0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1707 -7.3088 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0592 -8.3720 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -9.1799 -1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -7.8328 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -7.0392 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 -3.7695 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 -2.5895 1.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2848 -4.3236 1.7352 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1838 -4.9557 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6774 -6.1581 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 -6.8863 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 -4.4028 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 -5.2531 -1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.0215 -0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7430 -2.2521 0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0553 -2.8912 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9905 -3.1051 -0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2651 -3.7606 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3177 -4.0405 -0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4219 -4.0721 1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9423 -0.8819 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 -0.6603 -1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 0.2736 0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 0.3850 1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0683 0.5834 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.4296 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 1.7332 -0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 1.5056 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 3.1148 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1413 3.7766 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5752 3.6969 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 5.0915 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9854 5.5794 0.7311 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4154 6.2752 1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 7.4099 1.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1461 8.6072 2.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4451 9.7452 1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 7.8047 -0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8352 7.2773 -0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 7.5879 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9748 8.7652 -0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9886 6.5562 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9658 5.9165 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 3.3039 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 3.5816 1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 3.2206 1.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 2.4414 0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2615 2.9847 -0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6179 4.2933 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 4.9362 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 6.1116 -1.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 6.2311 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 5.1249 0.7068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 2.1186 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 2.6449 3.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 1.3170 1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -0.0662 1.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4991 -0.8133 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 3.4365 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 4.9114 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 3.7824 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 4.0501 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 2.1052 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 1.7194 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 -0.0091 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1986 0.9396 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0928 2.7860 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9305 0.0719 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6192 0.1254 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6072 -2.1627 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 -1.7611 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6430 -3.4299 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0988 -2.1403 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4167 -2.8441 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 -3.1220 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6618 -0.2119 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1257 -1.1771 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9484 -1.6435 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4355 -0.7582 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5093 1.3885 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 0.7562 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 0.3466 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9364 1.4792 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2856 -0.5425 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9113 -1.6247 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1295 -1.3031 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4750 -0.5769 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6516 0.7863 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8187 1.1095 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3206 1.6476 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 1.7050 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 -1.1285 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 -2.1067 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 -2.6489 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 -5.0008 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -5.6520 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -4.3405 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -4.0347 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 -4.3758 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -4.3924 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -4.4066 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -6.2855 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -6.0466 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -7.1204 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 -8.5238 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -9.3940 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -8.0273 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -6.6531 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -4.2800 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 -6.5917 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1297 -7.6637 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4553 -6.2235 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1269 -7.4192 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6124 -2.6140 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1790 -2.1942 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5715 -2.1482 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9045 -3.8147 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5121 -3.7871 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2464 -2.1830 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1300 -3.3986 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3055 -4.8667 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 1.1251 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9584 -0.6119 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0845 1.1005 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 0.5558 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 1.3198 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 2.2795 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 3.7315 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9001 3.1825 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7822 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1952 4.5912 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 3.6816 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 4.7624 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6583 7.2470 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 8.3206 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2251 8.8346 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 9.9834 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 8.9232 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 7.4114 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 7.2351 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 9.3909 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4916 7.0546 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9294 6.2063 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 3.7857 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 1.4685 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 2.2396 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 2.9394 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 4.5701 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 7.0736 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 5.0040 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -0.3701 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -1.5742 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -1.3627 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -0.1146 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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
3 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 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
56 58 2 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
76 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
67 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
85 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 24 1 0 0 0 0
43 37 1 0 0 0 0
80 71 1 0 0 0 0
91 87 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
2100 1 0 0 0 0
4101 1 0 0 0 0
7102 1 0 0 0 0
7103 1 0 0 0 0
8104 1 1 0 0 0
9105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
11108 1 0 0 0 0
11109 1 0 0 0 0
12110 1 0 0 0 0
12111 1 0 0 0 0
13112 1 0 0 0 0
13113 1 0 0 0 0
14114 1 0 0 0 0
14115 1 0 0 0 0
15116 1 0 0 0 0
15117 1 0 0 0 0
16118 1 0 0 0 0
16119 1 0 0 0 0
17120 1 0 0 0 0
17121 1 0 0 0 0
18122 1 0 0 0 0
18123 1 0 0 0 0
19124 1 0 0 0 0
19125 1 0 0 0 0
20126 1 0 0 0 0
20127 1 0 0 0 0
20128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 1 0 0 0
27131 1 0 0 0 0
28132 1 1 0 0 0
29133 1 1 0 0 0
30134 1 0 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
31137 1 0 0 0 0
34138 1 0 0 0 0
35139 1 1 0 0 0
36140 1 0 0 0 0
36141 1 0 0 0 0
38142 1 0 0 0 0
39143 1 0 0 0 0
41144 1 0 0 0 0
42145 1 0 0 0 0
43146 1 0 0 0 0
46147 1 0 0 0 0
48148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
49151 1 0 0 0 0
52152 1 0 0 0 0
53153 1 1 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 0 0 0 0
62162 1 0 0 0 0
66163 1 0 0 0 0
66164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 6 0 0 0
68167 1 1 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
71171 1 1 0 0 0
73172 1 1 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 0 0 0 0
76176 1 1 0 0 0
77177 1 0 0 0 0
78178 1 6 0 0 0
79179 1 0 0 0 0
80180 1 1 0 0 0
81181 1 0 0 0 0
84182 1 0 0 0 0
85183 1 6 0 0 0
86184 1 0 0 0 0
86185 1 0 0 0 0
88186 1 0 0 0 0
90187 1 0 0 0 0
91188 1 0 0 0 0
95189 1 6 0 0 0
96190 1 0 0 0 0
96191 1 0 0 0 0
96192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001715
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1
> <INCHI_KEY>
JZKVLKBVTSOCID-NJJAETPXSA-N
> <FORMULA>
C63H96N12O21
> <MOLECULAR_WEIGHT>
1357.524
> <EXACT_MASS>
1356.681298159
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
140.7430816529527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
-3.927760369999997
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.205022377802909
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.494869363764346
> <JCHEM_PKA_STRONGEST_BASIC>
6.741890264707592
> <JCHEM_POLAR_SURFACE_AREA>
511.25000000000006
> <JCHEM_REFRACTIVITY>
341.24429999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001715 (Sch 20562)
RDKit 3D
192195 0 0 0 0 0 0 0 0999 V2000
2.8188 3.7838 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.2974 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 2.0656 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 1.8264 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 1.2066 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2721 0.9210 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 0.9502 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1398 0.8620 -0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0331 2.1627 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 -0.1475 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9501 -1.5730 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0315 -2.3295 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3842 -2.3780 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1359 -1.1021 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3672 -0.7731 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001715 (Sch 20562)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.819 3.784 0.096 0.00 0.00 C+0 HETATM 2 C UNK 0 4.140 3.297 0.468 0.00 0.00 C+0 HETATM 3 C UNK 0 4.523 2.066 0.678 0.00 0.00 C+0 HETATM 4 N UNK 0 5.918 1.826 1.040 0.00 0.00 N+0 HETATM 5 C UNK 0 6.768 1.207 0.054 0.00 0.00 C+0 HETATM 6 O UNK 0 6.272 0.921 -1.043 0.00 0.00 O+0 HETATM 7 C UNK 0 8.175 0.950 0.386 0.00 0.00 C+0 HETATM 8 C UNK 0 9.140 0.862 -0.743 0.00 0.00 C+0 HETATM 9 O UNK 0 9.033 2.163 -1.389 0.00 0.00 O+0 HETATM 10 C UNK 0 8.968 -0.148 -1.780 0.00 0.00 C+0 HETATM 11 C UNK 0 8.950 -1.573 -1.495 0.00 0.00 C+0 HETATM 12 C UNK 0 10.031 -2.329 -0.865 0.00 0.00 C+0 HETATM 13 C UNK 0 11.384 -2.378 -1.436 0.00 0.00 C+0 HETATM 14 C UNK 0 12.136 -1.102 -1.373 0.00 0.00 C+0 HETATM 15 C UNK 0 12.367 -0.773 0.100 0.00 0.00 C+0 HETATM 16 C UNK 0 13.082 0.512 0.307 0.00 0.00 C+0 HETATM 17 C UNK 0 14.444 0.481 -0.326 0.00 0.00 C+0 HETATM 18 C UNK 0 15.308 -0.619 0.220 0.00 0.00 C+0 HETATM 19 C UNK 0 15.480 -0.454 1.708 0.00 0.00 C+0 HETATM 20 C UNK 0 16.122 0.876 1.982 0.00 0.00 C+0 HETATM 21 C UNK 0 3.649 0.941 0.659 0.00 0.00 C+0 HETATM 22 O UNK 0 4.202 -0.204 0.893 0.00 0.00 O+0 HETATM 23 N UNK 0 2.277 0.927 0.429 0.00 0.00 N+0 HETATM 24 C UNK 0 1.509 -0.357 0.500 0.00 0.00 C+0 HETATM 25 C UNK 0 1.031 -0.661 -0.857 0.00 0.00 C+0 HETATM 26 O UNK 0 1.117 0.279 -1.728 0.00 0.00 O+0 HETATM 27 N UNK 0 0.489 -1.890 -1.289 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.206 -2.875 -0.491 0.00 0.00 C+0 HETATM 29 C UNK 0 0.570 -4.170 -0.690 0.00 0.00 C+0 HETATM 30 C UNK 0 0.695 -4.573 -2.123 0.00 0.00 C+0 HETATM 31 O UNK 0 1.878 -3.900 -0.226 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.618 -2.990 -0.922 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.046 -2.086 -1.735 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.553 -3.956 -0.559 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.916 -4.464 0.717 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.191 -5.948 0.592 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.074 -6.762 0.145 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.171 -7.309 1.039 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.133 -8.093 0.597 0.00 0.00 C+0 HETATM 40 C UNK 0 0.059 -8.372 -0.748 0.00 0.00 C+0 HETATM 41 O UNK 0 1.133 -9.180 -1.162 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.829 -7.833 -1.634 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.879 -7.039 -1.185 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.002 -3.769 1.428 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.796 -2.590 1.805 0.00 0.00 O+0 HETATM 46 N UNK 0 -5.285 -4.324 1.735 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.184 -4.956 0.844 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.677 -6.158 1.215 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.636 -6.886 0.316 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.637 -4.403 -0.436 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.722 -5.253 -1.388 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.968 -3.022 -0.644 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.743 -2.252 0.311 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.055 -2.891 0.680 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.991 -3.105 -0.476 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.265 -3.761 -0.001 0.00 0.00 C+0 HETATM 57 N UNK 0 -12.318 -4.040 -0.908 0.00 0.00 N+0 HETATM 58 O UNK 0 -11.422 -4.072 1.204 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.942 -0.882 -0.207 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.581 -0.660 -1.286 0.00 0.00 O+0 HETATM 61 N UNK 0 -7.444 0.274 0.449 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.110 0.385 1.019 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.068 0.583 -0.002 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.295 -0.430 -0.230 0.00 0.00 O+0 HETATM 65 N UNK 0 -4.807 1.733 -0.761 0.00 0.00 N+0 HETATM 66 C UNK 0 -4.507 1.506 -2.192 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.780 3.115 -0.339 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.141 3.777 -0.516 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.575 3.697 -1.978 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.111 5.091 -0.193 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.985 5.579 0.731 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.415 6.275 1.765 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.750 7.410 1.413 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.146 8.607 2.283 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.445 9.745 1.901 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.872 7.805 -0.022 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.835 7.277 -0.822 0.00 0.00 O+0 HETATM 78 C UNK 0 -7.214 7.588 -0.636 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.975 8.765 -0.692 0.00 0.00 O+0 HETATM 80 C UNK 0 -7.989 6.556 0.112 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.966 5.917 -0.629 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.245 3.304 1.007 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.076 3.582 1.940 0.00 0.00 O+0 HETATM 84 N UNK 0 -2.904 3.221 1.444 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.874 2.441 0.849 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.262 2.985 -0.395 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.618 4.293 -0.308 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.027 4.936 -1.407 0.00 0.00 C+0 HETATM 89 N UNK 0 0.474 6.112 -1.004 0.00 0.00 N+0 HETATM 90 C UNK 0 0.221 6.231 0.301 0.00 0.00 C+0 HETATM 91 N UNK 0 -0.439 5.125 0.707 0.00 0.00 N+0 HETATM 92 C UNK 0 -0.833 2.119 1.864 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.994 2.645 3.022 0.00 0.00 O+0 HETATM 94 O UNK 0 0.211 1.317 1.563 0.00 0.00 O+0 HETATM 95 C UNK 0 0.275 -0.066 1.365 0.00 0.00 C+0 HETATM 96 C UNK 0 0.499 -0.813 2.679 0.00 0.00 C+0 HETATM 97 H UNK 0 2.447 3.437 -0.897 0.00 0.00 H+0 HETATM 98 H UNK 0 2.969 4.911 -0.102 0.00 0.00 H+0 HETATM 99 H UNK 0 2.056 3.782 0.876 0.00 0.00 H+0 HETATM 100 H UNK 0 4.938 4.050 0.596 0.00 0.00 H+0 HETATM 101 H UNK 0 6.254 2.105 1.982 0.00 0.00 H+0 HETATM 102 H UNK 0 8.572 1.719 1.101 0.00 0.00 H+0 HETATM 103 H UNK 0 8.279 -0.009 0.962 0.00 0.00 H+0 HETATM 104 H UNK 0 10.199 0.940 -0.348 0.00 0.00 H+0 HETATM 105 H UNK 0 9.093 2.786 -0.599 0.00 0.00 H+0 HETATM 106 H UNK 0 7.931 0.072 -2.268 0.00 0.00 H+0 HETATM 107 H UNK 0 9.619 0.125 -2.678 0.00 0.00 H+0 HETATM 108 H UNK 0 8.607 -2.163 -2.448 0.00 0.00 H+0 HETATM 109 H UNK 0 8.011 -1.761 -0.845 0.00 0.00 H+0 HETATM 110 H UNK 0 9.643 -3.430 -0.833 0.00 0.00 H+0 HETATM 111 H UNK 0 10.099 -2.140 0.260 0.00 0.00 H+0 HETATM 112 H UNK 0 11.417 -2.844 -2.461 0.00 0.00 H+0 HETATM 113 H UNK 0 11.991 -3.122 -0.822 0.00 0.00 H+0 HETATM 114 H UNK 0 11.662 -0.212 -1.800 0.00 0.00 H+0 HETATM 115 H UNK 0 13.126 -1.177 -1.901 0.00 0.00 H+0 HETATM 116 H UNK 0 12.948 -1.644 0.553 0.00 0.00 H+0 HETATM 117 H UNK 0 11.435 -0.758 0.687 0.00 0.00 H+0 HETATM 118 H UNK 0 12.509 1.389 -0.098 0.00 0.00 H+0 HETATM 119 H UNK 0 13.184 0.756 1.396 0.00 0.00 H+0 HETATM 120 H UNK 0 14.317 0.347 -1.418 0.00 0.00 H+0 HETATM 121 H UNK 0 14.936 1.479 -0.119 0.00 0.00 H+0 HETATM 122 H UNK 0 16.286 -0.543 -0.314 0.00 0.00 H+0 HETATM 123 H UNK 0 14.911 -1.625 0.030 0.00 0.00 H+0 HETATM 124 H UNK 0 16.130 -1.303 2.038 0.00 0.00 H+0 HETATM 125 H UNK 0 14.475 -0.577 2.193 0.00 0.00 H+0 HETATM 126 H UNK 0 16.652 0.786 2.953 0.00 0.00 H+0 HETATM 127 H UNK 0 16.819 1.109 1.165 0.00 0.00 H+0 HETATM 128 H UNK 0 15.321 1.648 2.018 0.00 0.00 H+0 HETATM 129 H UNK 0 1.644 1.705 0.207 0.00 0.00 H+0 HETATM 130 H UNK 0 2.164 -1.129 0.915 0.00 0.00 H+0 HETATM 131 H UNK 0 0.613 -2.107 -2.322 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.164 -2.649 0.570 0.00 0.00 H+0 HETATM 133 H UNK 0 0.206 -5.001 -0.078 0.00 0.00 H+0 HETATM 134 H UNK 0 0.956 -5.652 -2.200 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.209 -4.340 -2.704 0.00 0.00 H+0 HETATM 136 H UNK 0 1.530 -4.035 -2.637 0.00 0.00 H+0 HETATM 137 H UNK 0 2.080 -4.376 0.617 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.093 -4.392 -1.385 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.994 -4.407 1.365 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.474 -6.285 1.621 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.051 -6.047 -0.103 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.273 -7.120 2.099 0.00 0.00 H+0 HETATM 143 H UNK 0 0.571 -8.524 1.302 0.00 0.00 H+0 HETATM 144 H UNK 0 1.294 -9.394 -2.127 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.713 -8.027 -2.691 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.537 -6.653 -1.944 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.641 -4.280 2.752 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.388 -6.592 2.162 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.130 -7.664 0.925 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.455 -6.223 -0.039 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.127 -7.419 -0.505 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.612 -2.614 -1.537 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.179 -2.194 1.298 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.572 -2.148 1.356 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.905 -3.815 1.277 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.512 -3.787 -1.187 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.246 -2.183 -1.012 0.00 0.00 H+0 HETATM 158 H UNK 0 -13.130 -3.399 -0.951 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.306 -4.867 -1.536 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.047 1.125 0.546 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.958 -0.612 1.537 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.085 1.101 1.863 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.906 0.556 -2.293 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.412 1.320 -2.781 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.825 2.280 -2.597 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.116 3.732 -1.023 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.900 3.183 0.075 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.182 2.782 -2.120 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.195 4.591 -2.254 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.752 3.682 -2.686 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.611 4.762 1.145 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.658 7.247 1.620 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.963 8.321 3.328 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.225 8.835 2.090 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.856 9.983 2.672 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.692 8.923 -0.064 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.064 7.411 -1.770 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.118 7.235 -1.705 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.470 9.391 -1.298 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.492 7.055 0.969 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.929 6.206 -1.585 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.608 3.786 2.320 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.386 1.468 0.531 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.457 2.240 -0.724 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.962 2.939 -1.280 0.00 0.00 H+0 HETATM 186 H UNK 0 0.033 4.570 -2.441 0.00 0.00 H+0 HETATM 187 H UNK 0 0.490 7.074 0.959 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.733 5.004 1.689 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.669 -0.370 0.876 0.00 0.00 H+0 HETATM 190 H UNK 0 1.312 -1.574 2.572 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.411 -1.363 2.922 0.00 0.00 H+0 HETATM 192 H UNK 0 0.856 -0.115 3.461 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 100 CONECT 3 2 4 21 CONECT 4 3 5 101 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 102 103 CONECT 8 7 9 10 104 CONECT 9 8 105 CONECT 10 8 11 106 107 CONECT 11 10 12 108 109 CONECT 12 11 13 110 111 CONECT 13 12 14 112 113 CONECT 14 13 15 114 115 CONECT 15 14 16 116 117 CONECT 16 15 17 118 119 CONECT 17 16 18 120 121 CONECT 18 17 19 122 123 CONECT 19 18 20 124 125 CONECT 20 19 126 127 128 CONECT 21 3 22 23 CONECT 22 21 CONECT 23 21 24 129 CONECT 24 23 25 95 130 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 131 CONECT 28 27 29 32 132 CONECT 29 28 30 31 133 CONECT 30 29 134 135 136 CONECT 31 29 137 CONECT 32 28 33 34 CONECT 33 32 CONECT 34 32 35 138 CONECT 35 34 36 44 139 CONECT 36 35 37 140 141 CONECT 37 36 38 43 CONECT 38 37 39 142 CONECT 39 38 40 143 CONECT 40 39 41 42 CONECT 41 40 144 CONECT 42 40 43 145 CONECT 43 42 37 146 CONECT 44 35 45 46 CONECT 45 44 CONECT 46 44 47 147 CONECT 47 46 48 50 CONECT 48 47 49 148 CONECT 49 48 149 150 151 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 152 CONECT 53 52 54 59 153 CONECT 54 53 55 154 155 CONECT 55 54 56 156 157 CONECT 56 55 57 58 CONECT 57 56 158 159 CONECT 58 56 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 160 CONECT 62 61 63 161 162 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 163 164 165 CONECT 67 65 68 82 166 CONECT 68 67 69 70 167 CONECT 69 68 168 169 170 CONECT 70 68 71 CONECT 71 70 72 80 171 CONECT 72 71 73 CONECT 73 72 74 76 172 CONECT 74 73 75 173 174 CONECT 75 74 175 CONECT 76 73 77 78 176 CONECT 77 76 177 CONECT 78 76 79 80 178 CONECT 79 78 179 CONECT 80 78 81 71 180 CONECT 81 80 181 CONECT 82 67 83 84 CONECT 83 82 CONECT 84 82 85 182 CONECT 85 84 86 92 183 CONECT 86 85 87 184 185 CONECT 87 86 88 91 CONECT 88 87 89 186 CONECT 89 88 90 CONECT 90 89 91 187 CONECT 91 90 87 188 CONECT 92 85 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 24 189 CONECT 96 95 190 191 192 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 4 CONECT 102 7 CONECT 103 7 CONECT 104 8 CONECT 105 9 CONECT 106 10 CONECT 107 10 CONECT 108 11 CONECT 109 11 CONECT 110 12 CONECT 111 12 CONECT 112 13 CONECT 113 13 CONECT 114 14 CONECT 115 14 CONECT 116 15 CONECT 117 15 CONECT 118 16 CONECT 119 16 CONECT 120 17 CONECT 121 17 CONECT 122 18 CONECT 123 18 CONECT 124 19 CONECT 125 19 CONECT 126 20 CONECT 127 20 CONECT 128 20 CONECT 129 23 CONECT 130 24 CONECT 131 27 CONECT 132 28 CONECT 133 29 CONECT 134 30 CONECT 135 30 CONECT 136 30 CONECT 137 31 CONECT 138 34 CONECT 139 35 CONECT 140 36 CONECT 141 36 CONECT 142 38 CONECT 143 39 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 46 CONECT 148 48 CONECT 149 49 CONECT 150 49 CONECT 151 49 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 54 CONECT 156 55 CONECT 157 55 CONECT 158 57 CONECT 159 57 CONECT 160 61 CONECT 161 62 CONECT 162 62 CONECT 163 66 CONECT 164 66 CONECT 165 66 CONECT 166 67 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 69 CONECT 171 71 CONECT 172 73 CONECT 173 74 CONECT 174 74 CONECT 175 75 CONECT 176 76 CONECT 177 77 CONECT 178 78 CONECT 179 79 CONECT 180 80 CONECT 181 81 CONECT 182 84 CONECT 183 85 CONECT 184 86 CONECT 185 86 CONECT 186 88 CONECT 187 90 CONECT 188 91 CONECT 189 95 CONECT 190 96 CONECT 191 96 CONECT 192 96 MASTER 0 0 0 0 0 0 0 0 192 0 390 0 END SMILES for NP0001715 (Sch 20562)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0001715 (Sch 20562)InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1 3D Structure for NP0001715 (Sch 20562) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H96N12O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1357.5240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1356.68130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZKVLKBVTSOCID-NJJAETPXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8971835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10796528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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