Showing NP-Card for Chloptosin (NP0003280)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chloptosin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chloptosin is found in Streptomyces sp. Chloptosin was first documented in 2000 (PMID: 10813957). Based on a literature review very few articles have been published on (1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-2,19,22,35-tetrahydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-5,12,25-trioxo-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0⁶,¹¹.0¹³,¹⁸.0²⁷,³⁵.0²⁹,³⁴]Hexatriaconta-2,19,22,29(34),30,32-hexaen-32-yl]-2,19,22,35-tetrahydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0⁶,¹¹.0¹³,¹⁸.0²⁷,³⁵.0²⁹,³⁴]Hexatriaconta-2,19,22,29(34),30,32-hexaene-5,12,25-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003280 (Chloptosin)
Mrv1652307012117083D
200211 0 0 0 0 999 V2000
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68169 1 0 0 0 0
72170 1 6 0 0 0
73171 1 0 0 0 0
73172 1 0 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
80178 1 6 0 0 0
81179 1 6 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
83183 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
84186 1 0 0 0 0
87187 1 6 0 0 0
88188 1 0 0 0 0
88189 1 0 0 0 0
90190 1 0 0 0 0
93191 1 0 0 0 0
95192 1 0 0 0 0
96193 1 1 0 0 0
100194 1 6 0 0 0
101195 1 1 0 0 0
102196 1 0 0 0 0
102197 1 0 0 0 0
102198 1 0 0 0 0
103199 1 0 0 0 0
104200 1 0 0 0 0
M END
3D MOL for NP0003280 (Chloptosin)
RDKit 3D
200211 0 0 0 0 0 0 0 0999 V2000
-11.4384 5.1279 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3623 4.9559 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6201 3.8636 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2226 2.5055 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2794 2.2248 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4394 1.4796 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5730 1.9964 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5064 0.0378 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3188 -0.0292 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3708 -1.0872 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2148 -1.0961 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5380 -0.4853 -1.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1308 -0.7703 -0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6251 -1.7079 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 -1.4918 -3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7489 -2.8451 -1.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6542 -4.0265 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7208 -5.0583 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1052 -4.5069 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8812 -3.0442 0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6008 -2.9184 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2365 -2.9966 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6378 -4.0593 -0.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -2.2103 -1.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7297 -1.0887 -2.8133 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4570 -0.0559 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5897 -1.4865 -3.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0093 -2.0208 -1.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 -1.3288 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3791 -2.0419 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 0.1243 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2264 0.6616 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 0.0521 0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0426 -1.2867 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1160 0.8220 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 0.8264 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 1.5731 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 1.4593 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 1.0918 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 0.8819 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 1.0490 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 1.4191 -2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 1.6233 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 2.0955 -2.2096 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 0.7254 -1.9857 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -0.1446 -0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 0.0225 -0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 -1.0463 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 -1.7905 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1415 -1.4964 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4949 -2.2985 1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4513 -2.4608 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -3.4758 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1414 -2.3088 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7408 -2.2429 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8864 -3.3603 -2.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2236 -1.0646 -2.5081 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5916 -1.0632 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8587 0.0969 -4.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4154 1.2598 -4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6477 -0.9402 -2.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7123 -1.4665 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8769 -1.3989 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7096 -2.0821 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8699 -3.0822 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3156 -3.2610 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0745 -3.1783 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6356 -1.8148 1.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8067 -1.1747 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0656 0.1844 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 0.5866 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5066 1.2578 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5102 1.6505 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8009 3.1250 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1938 3.5515 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2157 3.1802 1.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1912 2.4482 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8713 2.9558 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 4.1953 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 2.0170 0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2698 1.8386 2.0939 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3864 1.2539 2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 3.1606 2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6901 2.3548 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.2864 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7638 3.4903 -0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 1.3867 -0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1683 1.5763 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 0.4589 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1589 -0.4481 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9442 2.3581 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 3.3367 2.3275 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 2.3899 2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 1.6271 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 1.4466 2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 0.2263 1.9876 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5069 0.4421 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 0.9145 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3218 1.8842 3.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9578 0.4288 2.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1267 -0.6476 3.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8708 -0.0859 4.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 -1.7159 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9133 1.4987 2.7192 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6453 2.2284 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7628 2.7039 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2150 4.3555 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9598 6.1024 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0929 5.1338 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6985 3.9587 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1415 3.8862 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3603 1.7873 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1275 2.6593 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5146 -0.3422 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7891 0.9806 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7106 -0.2378 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0449 -1.0080 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8962 -2.0880 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1737 -0.5735 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4561 -2.1537 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8912 -0.6246 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5433 -3.2136 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3431 -3.6269 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2013 -4.4776 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9425 -5.3137 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2990 -5.9795 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7936 -4.6487 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1608 -5.0319 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7948 -2.6369 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 -3.0143 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 -0.5931 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4753 0.0658 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5476 -0.3337 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9899 0.9567 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6051 -1.0609 -3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6388 -2.5929 -4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -1.0475 -4.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 -2.5218 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3207 0.7603 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 1.7368 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 0.1942 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -1.3261 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 0.2031 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.9584 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 1.5543 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 1.1037 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -1.1518 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -0.6406 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 -1.6141 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 -2.2546 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 -3.4362 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2554 -1.6938 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9897 -3.5184 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5347 -3.1178 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7782 -0.1762 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -1.3934 -3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 -1.8700 -4.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8180 1.5055 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7331 2.1033 -4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3027 1.3022 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -0.3177 -3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8072 -2.7192 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4986 -4.0546 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6721 -2.7441 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 -2.3330 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9081 -4.1659 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2964 -3.9114 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4021 -3.4427 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6008 -1.8354 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5784 0.9779 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4735 1.1398 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1531 1.4060 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9490 3.7257 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6780 3.3247 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1856 3.1368 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2875 4.6732 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5585 2.8072 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0942 1.0045 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4174 1.1506 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2995 1.8648 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6225 0.2095 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1884 1.4560 4.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 3.0162 3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6523 3.6559 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 3.8254 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 2.7870 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 1.8415 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 2.5525 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 1.5009 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -0.1101 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 3.0188 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 2.1125 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -0.6291 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1804 0.0281 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2069 -1.0072 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8034 -0.1424 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 0.9322 4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1608 -0.7704 5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7327 -2.3756 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0187 1.6887 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 6
33 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
41 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
50 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
57 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
80 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 1
37 91 2 0
91 92 1 0
91 93 1 0
93 94 2 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
101103 1 0
100104 1 0
104105 1 0
105106 2 0
105 4 1 0
13 8 1 0
21 16 1 0
97 31 1 0
96 33 1 0
94 35 1 0
43 38 1 0
89 46 1 0
89 40 1 0
87 47 1 0
69 64 1 0
77 72 1 0
1107 1 0
1108 1 0
1109 1 0
3110 1 0
3111 1 0
4112 1 6
5113 1 0
8114 1 1
9115 1 0
9116 1 0
10117 1 0
10118 1 0
11119 1 0
11120 1 0
12121 1 0
16122 1 6
17123 1 0
17124 1 0
18125 1 0
18126 1 0
19127 1 0
19128 1 0
20129 1 0
24130 1 6
25131 1 6
26132 1 0
26133 1 0
26134 1 0
27135 1 0
27136 1 0
27137 1 0
28138 1 0
31139 1 6
32140 1 0
32141 1 0
34142 1 0
36143 1 0
39144 1 0
42145 1 0
45146 1 0
46147 1 6
50148 1 1
51149 1 1
52150 1 0
52151 1 0
52152 1 0
53153 1 0
54154 1 0
57155 1 1
58156 1 0
58157 1 0
60158 1 0
60159 1 0
60160 1 0
61161 1 0
64162 1 1
65163 1 0
65164 1 0
66165 1 0
66166 1 0
67167 1 0
67168 1 0
68169 1 0
72170 1 6
73171 1 0
73172 1 0
74173 1 0
74174 1 0
75175 1 0
75176 1 0
76177 1 0
80178 1 6
81179 1 6
82180 1 0
82181 1 0
82182 1 0
83183 1 0
83184 1 0
83185 1 0
84186 1 0
87187 1 6
88188 1 0
88189 1 0
90190 1 0
93191 1 0
95192 1 0
96193 1 1
100194 1 6
101195 1 1
102196 1 0
102197 1 0
102198 1 0
103199 1 0
104200 1 0
M END
3D SDF for NP0003280 (Chloptosin)
Mrv1652307012117083D
200211 0 0 0 0 999 V2000
-11.4384 5.1279 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3623 4.9559 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6201 3.8636 0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2226 2.5055 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2794 2.2248 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4394 1.4796 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5730 1.9964 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5064 0.0378 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3188 -0.0292 1.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3708 -1.0872 1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2148 -1.0961 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5380 -0.4853 -1.0211 N 0 0 1 0 0 0 0 0 0 0 0 0
-13.1308 -0.7703 -0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6251 -1.7079 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 -1.4918 -3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7489 -2.8451 -1.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6542 -4.0265 -1.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7208 -5.0583 -0.6157 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1052 -4.5069 0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8812 -3.0442 0.4991 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.6008 -2.9184 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2365 -2.9966 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6378 -4.0593 -0.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -2.2103 -1.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7297 -1.0887 -2.8133 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4570 -0.0559 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5897 -1.4865 -3.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0093 -2.0208 -1.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7983 1.5731 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 1.4593 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 1.0918 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 0.8819 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 1.0490 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 1.4191 -2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 1.6233 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 2.0955 -2.2096 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 0.7254 -1.9857 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -0.1446 -0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 0.0225 -0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 -1.0463 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 -1.7905 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1415 -1.4964 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4949 -2.2985 1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4513 -2.4608 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -3.4758 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1414 -2.3088 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7408 -2.2429 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8864 -3.3603 -2.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2236 -1.0646 -2.5081 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5916 -1.0632 -3.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8587 0.0969 -4.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4154 1.2598 -4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6477 -0.9402 -2.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7123 -1.4665 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8769 -1.3989 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7096 -2.0821 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8699 -3.0822 -0.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3156 -3.2610 0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0745 -3.1783 1.7462 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6356 -1.8148 1.7804 N 0 0 1 0 0 0 0 0 0 0 0 0
12.8067 -1.1747 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0656 0.1844 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 0.5866 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5066 1.2578 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5102 1.6505 -1.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8009 3.1250 -1.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1938 3.5515 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2157 3.1802 1.0164 N 0 0 1 0 0 0 0 0 0 0 0 0
12.1912 2.4482 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8713 2.9558 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 4.1953 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 2.0170 0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2698 1.8386 2.0939 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3864 1.2539 2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 3.1606 2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6901 2.3548 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.2864 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7638 3.4903 -0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 1.3867 -0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1683 1.5763 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1966 0.4589 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1589 -0.4481 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9442 2.3581 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 3.3367 2.3275 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 2.3899 2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 1.6271 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 1.4466 2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 0.2263 1.9876 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5069 0.4421 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 0.9145 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3218 1.8842 3.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9578 0.4288 2.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1267 -0.6476 3.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8708 -0.0859 4.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 -1.7159 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9133 1.4987 2.7192 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6453 2.2284 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7628 2.7039 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2150 4.3555 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9598 6.1024 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0929 5.1338 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6985 3.9587 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1415 3.8862 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3603 1.7873 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1275 2.6593 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5146 -0.3422 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7891 0.9806 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7106 -0.2378 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0449 -1.0080 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8962 -2.0880 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1737 -0.5735 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4561 -2.1537 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8912 -0.6246 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5433 -3.2136 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3431 -3.6269 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2013 -4.4776 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9425 -5.3137 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2990 -5.9795 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7936 -4.6487 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4753 0.0658 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5476 -0.3337 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9899 0.9567 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6051 -1.0609 -3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6388 -2.5929 -4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1571 -2.5218 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7921 0.2031 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.9584 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 1.5543 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 1.1037 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -1.1518 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -0.6406 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 -1.6141 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 -2.2546 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 -3.4362 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2554 -1.6938 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9897 -3.5184 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5347 -3.1178 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7782 -0.1762 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -1.3934 -3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 -1.8700 -4.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8180 1.5055 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7331 2.1033 -4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3027 1.3022 -4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -0.3177 -3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8072 -2.7192 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4986 -4.0546 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6721 -2.7441 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 -2.3330 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9081 -4.1659 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2964 -3.9114 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4021 -3.4427 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6008 -1.8354 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5784 0.9779 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4735 1.1398 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1531 1.4060 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9490 3.7257 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6780 3.3247 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1856 3.1368 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2875 4.6732 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5585 2.8072 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0942 1.0045 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4174 1.1506 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2995 1.8648 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6225 0.2095 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1884 1.4560 4.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 3.0162 3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6523 3.6559 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 3.8254 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 2.7870 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 1.8415 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 2.5525 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 1.5009 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -0.1101 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 3.0188 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 2.1125 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -0.6291 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1804 0.0281 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2069 -1.0072 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8034 -0.1424 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5010 0.9322 4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1608 -0.7704 5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7327 -2.3756 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0187 1.6887 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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
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21 22 1 0 0 0 0
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22 24 1 0 0 0 0
24 25 1 0 0 0 0
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28 29 1 0 0 0 0
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29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 6 0 0 0
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40 41 2 0 0 0 0
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41 45 1 0 0 0 0
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46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
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72 73 1 0 0 0 0
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74 75 1 0 0 0 0
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76 77 1 0 0 0 0
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80 84 1 0 0 0 0
84 85 1 0 0 0 0
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87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 1 0 0 0
37 91 2 0 0 0 0
91 92 1 0 0 0 0
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93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
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98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
100104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
105 4 1 0 0 0 0
13 8 1 0 0 0 0
21 16 1 0 0 0 0
97 31 1 0 0 0 0
96 33 1 0 0 0 0
94 35 1 0 0 0 0
43 38 1 0 0 0 0
89 46 1 0 0 0 0
89 40 1 0 0 0 0
87 47 1 0 0 0 0
69 64 1 0 0 0 0
77 72 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
3110 1 0 0 0 0
3111 1 0 0 0 0
4112 1 6 0 0 0
5113 1 0 0 0 0
8114 1 1 0 0 0
9115 1 0 0 0 0
9116 1 0 0 0 0
10117 1 0 0 0 0
10118 1 0 0 0 0
11119 1 0 0 0 0
11120 1 0 0 0 0
12121 1 0 0 0 0
16122 1 6 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
18125 1 0 0 0 0
18126 1 0 0 0 0
19127 1 0 0 0 0
19128 1 0 0 0 0
20129 1 0 0 0 0
24130 1 6 0 0 0
25131 1 6 0 0 0
26132 1 0 0 0 0
26133 1 0 0 0 0
26134 1 0 0 0 0
27135 1 0 0 0 0
27136 1 0 0 0 0
27137 1 0 0 0 0
28138 1 0 0 0 0
31139 1 6 0 0 0
32140 1 0 0 0 0
32141 1 0 0 0 0
34142 1 0 0 0 0
36143 1 0 0 0 0
39144 1 0 0 0 0
42145 1 0 0 0 0
45146 1 0 0 0 0
46147 1 6 0 0 0
50148 1 1 0 0 0
51149 1 1 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
52152 1 0 0 0 0
53153 1 0 0 0 0
54154 1 0 0 0 0
57155 1 1 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
61161 1 0 0 0 0
64162 1 1 0 0 0
65163 1 0 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
68169 1 0 0 0 0
72170 1 6 0 0 0
73171 1 0 0 0 0
73172 1 0 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
80178 1 6 0 0 0
81179 1 6 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
83183 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
84186 1 0 0 0 0
87187 1 6 0 0 0
88188 1 0 0 0 0
88189 1 0 0 0 0
90190 1 0 0 0 0
93191 1 0 0 0 0
95192 1 0 0 0 0
96193 1 1 0 0 0
100194 1 6 0 0 0
101195 1 1 0 0 0
102196 1 0 0 0 0
102197 1 0 0 0 0
102198 1 0 0 0 0
103199 1 0 0 0 0
104200 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003280
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C([H])C(Cl)=C(C([H])=C3[C@]1(O[H])C2([H])[H])C1=C([H])C2=C(N([H])[C@@]3([H])N4C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N(N([H])C([H])([H])C([H])([H])C5([H])[H])C(=O)[C@@]5([H])N(N([H])C([H])([H])C([H])([H])C5([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@]4([H])C([H])([H])[C@@]23O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])=C1Cl)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1
> <INCHI_KEY>
PJGWXFOHRMJMTI-RVRHDWOJSA-N
> <FORMULA>
C68H94Cl2N18O18
> <MOLECULAR_WEIGHT>
1522.51
> <EXACT_MASS>
1520.6370537
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
155.86679319834946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29,31,33-triene-2,5,12,19,22,25-hexone
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
-5.143963798
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.497859874075784
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.994768063960702
> <JCHEM_PKA_STRONGEST_BASIC>
4.760395573567114
> <JCHEM_POLAR_SURFACE_AREA>
468.01999999999987
> <JCHEM_REFRACTIVITY>
418.1218
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-35-hydroxy-24-[(1S)-1-hydroxyethyl]-4-isopropyl-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-[(1S)-1-hydroxyethyl]-4-isopropyl-21-(methoxymethyl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29,31,33-triene-2,5,12,19,22,25-hexone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003280 (Chloptosin)
RDKit 3D
200211 0 0 0 0 0 0 0 0999 V2000
-11.4384 5.1279 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
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104200 1 0
M END
PDB for NP0003280 (Chloptosin)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 -11.438 5.128 -0.371 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.362 4.956 0.462 0.00 0.00 O+0 HETATM 3 C UNK 0 -9.620 3.864 0.264 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.223 2.506 0.382 0.00 0.00 C+0 HETATM 5 N UNK 0 -11.279 2.225 -0.562 0.00 0.00 N+0 HETATM 6 C UNK 0 -12.439 1.480 -0.385 0.00 0.00 C+0 HETATM 7 O UNK 0 -13.573 1.996 -0.642 0.00 0.00 O+0 HETATM 8 C UNK 0 -12.506 0.038 0.105 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.319 -0.029 1.352 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.371 -1.087 1.297 0.00 0.00 C+0 HETATM 11 C UNK 0 -15.215 -1.096 0.054 0.00 0.00 C+0 HETATM 12 N UNK 0 -14.538 -0.485 -1.021 0.00 0.00 N+0 HETATM 13 N UNK 0 -13.131 -0.770 -0.908 0.00 0.00 N+0 HETATM 14 C UNK 0 -12.625 -1.708 -1.797 0.00 0.00 C+0 HETATM 15 O UNK 0 -13.082 -1.492 -3.036 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.749 -2.845 -1.732 0.00 0.00 C+0 HETATM 17 C UNK 0 -12.654 -4.027 -1.208 0.00 0.00 C+0 HETATM 18 C UNK 0 -11.721 -5.058 -0.616 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.105 -4.507 0.650 0.00 0.00 C+0 HETATM 20 N UNK 0 -10.881 -3.044 0.499 0.00 0.00 N+0 HETATM 21 N UNK 0 -10.601 -2.918 -0.924 0.00 0.00 N+0 HETATM 22 C UNK 0 -9.236 -2.997 -1.198 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.638 -4.059 -0.610 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.288 -2.210 -1.968 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.730 -1.089 -2.813 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.457 -0.056 -1.997 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.590 -1.486 -3.986 0.00 0.00 C+0 HETATM 28 N UNK 0 -7.009 -2.021 -1.282 0.00 0.00 N+0 HETATM 29 C UNK 0 -6.691 -1.329 -0.125 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.379 -2.042 0.921 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.633 0.124 0.151 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.226 0.662 -0.329 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.361 0.052 0.731 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.043 -1.287 0.430 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.116 0.822 0.950 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.897 0.826 0.294 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.798 1.573 0.676 0.00 0.00 C+0 HETATM 38 C UNK 0 0.467 1.459 -0.041 0.00 0.00 C+0 HETATM 39 C UNK 0 1.644 1.092 0.574 0.00 0.00 C+0 HETATM 40 C UNK 0 2.838 0.882 -0.127 0.00 0.00 C+0 HETATM 41 C UNK 0 2.852 1.049 -1.492 0.00 0.00 C+0 HETATM 42 C UNK 0 1.686 1.419 -2.113 0.00 0.00 C+0 HETATM 43 C UNK 0 0.512 1.623 -1.422 0.00 0.00 C+0 HETATM 44 Cl UNK 0 -0.972 2.095 -2.210 0.00 0.00 Cl+0 HETATM 45 N UNK 0 4.183 0.725 -1.986 0.00 0.00 N+0 HETATM 46 C UNK 0 4.718 -0.145 -0.982 0.00 0.00 C+0 HETATM 47 N UNK 0 6.194 0.023 -0.793 0.00 0.00 N+0 HETATM 48 C UNK 0 7.080 -1.046 -0.869 0.00 0.00 C+0 HETATM 49 O UNK 0 6.980 -1.791 -1.917 0.00 0.00 O+0 HETATM 50 C UNK 0 8.142 -1.496 0.061 0.00 0.00 C+0 HETATM 51 C UNK 0 7.495 -2.299 1.206 0.00 0.00 C+0 HETATM 52 C UNK 0 8.451 -2.461 2.348 0.00 0.00 C+0 HETATM 53 O UNK 0 6.932 -3.476 0.770 0.00 0.00 O+0 HETATM 54 N UNK 0 9.141 -2.309 -0.514 0.00 0.00 N+0 HETATM 55 C UNK 0 9.741 -2.243 -1.799 0.00 0.00 C+0 HETATM 56 O UNK 0 9.886 -3.360 -2.437 0.00 0.00 O+0 HETATM 57 C UNK 0 10.224 -1.065 -2.508 0.00 0.00 C+0 HETATM 58 C UNK 0 9.592 -1.063 -3.924 0.00 0.00 C+0 HETATM 59 O UNK 0 9.859 0.097 -4.613 0.00 0.00 O+0 HETATM 60 C UNK 0 9.415 1.260 -4.053 0.00 0.00 C+0 HETATM 61 N UNK 0 11.648 -0.940 -2.680 0.00 0.00 N+0 HETATM 62 C UNK 0 12.712 -1.466 -1.936 0.00 0.00 C+0 HETATM 63 O UNK 0 13.877 -1.399 -2.502 0.00 0.00 O+0 HETATM 64 C UNK 0 12.710 -2.082 -0.612 0.00 0.00 C+0 HETATM 65 C UNK 0 13.870 -3.082 -0.551 0.00 0.00 C+0 HETATM 66 C UNK 0 14.316 -3.261 0.887 0.00 0.00 C+0 HETATM 67 C UNK 0 13.075 -3.178 1.746 0.00 0.00 C+0 HETATM 68 N UNK 0 12.636 -1.815 1.780 0.00 0.00 N+0 HETATM 69 N UNK 0 12.807 -1.175 0.508 0.00 0.00 N+0 HETATM 70 C UNK 0 13.066 0.184 0.537 0.00 0.00 C+0 HETATM 71 O UNK 0 13.917 0.587 1.430 0.00 0.00 O+0 HETATM 72 C UNK 0 12.507 1.258 -0.317 0.00 0.00 C+0 HETATM 73 C UNK 0 13.510 1.651 -1.412 0.00 0.00 C+0 HETATM 74 C UNK 0 13.801 3.125 -1.364 0.00 0.00 C+0 HETATM 75 C UNK 0 14.194 3.551 0.048 0.00 0.00 C+0 HETATM 76 N UNK 0 13.216 3.180 1.016 0.00 0.00 N+0 HETATM 77 N UNK 0 12.191 2.448 0.420 0.00 0.00 N+0 HETATM 78 C UNK 0 10.871 2.956 0.590 0.00 0.00 C+0 HETATM 79 O UNK 0 10.610 4.195 0.682 0.00 0.00 O+0 HETATM 80 C UNK 0 9.706 2.017 0.668 0.00 0.00 C+0 HETATM 81 C UNK 0 9.270 1.839 2.094 0.00 0.00 C+0 HETATM 82 C UNK 0 10.386 1.254 2.944 0.00 0.00 C+0 HETATM 83 C UNK 0 8.805 3.161 2.711 0.00 0.00 C+0 HETATM 84 N UNK 0 8.690 2.355 -0.280 0.00 0.00 N+0 HETATM 85 C UNK 0 7.306 2.286 -0.357 0.00 0.00 C+0 HETATM 86 O UNK 0 6.764 3.490 -0.162 0.00 0.00 O+0 HETATM 87 C UNK 0 6.246 1.387 -0.576 0.00 0.00 C+0 HETATM 88 C UNK 0 5.168 1.576 0.527 0.00 0.00 C+0 HETATM 89 C UNK 0 4.197 0.459 0.273 0.00 0.00 C+0 HETATM 90 O UNK 0 4.159 -0.448 1.338 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.944 2.358 1.777 0.00 0.00 C+0 HETATM 92 Cl UNK 0 0.395 3.337 2.328 0.00 0.00 Cl+0 HETATM 93 C UNK 0 -2.162 2.390 2.476 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.235 1.627 2.062 0.00 0.00 C+0 HETATM 95 N UNK 0 -4.570 1.447 2.554 0.00 0.00 N+0 HETATM 96 C UNK 0 -5.133 0.226 1.988 0.00 0.00 C+0 HETATM 97 N UNK 0 -6.507 0.442 1.559 0.00 0.00 N+0 HETATM 98 C UNK 0 -7.591 0.915 2.365 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.322 1.884 3.166 0.00 0.00 O+0 HETATM 100 C UNK 0 -8.958 0.429 2.382 0.00 0.00 C+0 HETATM 101 C UNK 0 -9.127 -0.648 3.433 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.871 -0.086 4.808 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.278 -1.716 3.230 0.00 0.00 O+0 HETATM 104 N UNK 0 -9.913 1.499 2.719 0.00 0.00 N+0 HETATM 105 C UNK 0 -10.645 2.228 1.792 0.00 0.00 C+0 HETATM 106 O UNK 0 -11.763 2.704 2.154 0.00 0.00 O+0 HETATM 107 H UNK 0 -12.215 4.356 -0.320 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.960 6.102 -0.206 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.093 5.134 -1.442 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.698 3.959 0.926 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.142 3.886 -0.772 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.360 1.787 0.232 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.127 2.659 -1.535 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.515 -0.342 0.317 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.789 0.981 1.578 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.711 -0.238 2.262 0.00 0.00 H+0 HETATM 117 H UNK 0 -15.045 -1.008 2.218 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.896 -2.088 1.365 0.00 0.00 H+0 HETATM 119 H UNK 0 -16.174 -0.574 0.327 0.00 0.00 H+0 HETATM 120 H UNK 0 -15.456 -2.154 -0.268 0.00 0.00 H+0 HETATM 121 H UNK 0 -14.891 -0.625 -1.964 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.543 -3.214 -2.789 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.343 -3.627 -0.447 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.201 -4.478 -2.029 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.943 -5.314 -1.347 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.299 -5.979 -0.383 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.794 -4.649 1.485 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.161 -5.032 0.854 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.795 -2.637 0.726 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.992 -3.014 -2.813 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.826 -0.593 -3.315 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.475 0.066 -2.407 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.548 -0.334 -0.941 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.990 0.957 -2.101 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.605 -1.061 -3.895 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.639 -2.593 -4.083 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.203 -1.048 -4.957 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.157 -2.522 -1.743 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.321 0.760 -0.363 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.225 1.737 -0.395 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.005 0.194 -1.296 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.285 -1.326 -0.191 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.792 0.203 -0.582 0.00 0.00 H+0 HETATM 144 H UNK 0 1.651 0.958 1.657 0.00 0.00 H+0 HETATM 145 H UNK 0 1.711 1.554 -3.201 0.00 0.00 H+0 HETATM 146 H UNK 0 4.527 1.104 -2.886 0.00 0.00 H+0 HETATM 147 H UNK 0 4.388 -1.152 -1.190 0.00 0.00 H+0 HETATM 148 H UNK 0 8.606 -0.641 0.582 0.00 0.00 H+0 HETATM 149 H UNK 0 6.664 -1.614 1.552 0.00 0.00 H+0 HETATM 150 H UNK 0 7.943 -2.255 3.319 0.00 0.00 H+0 HETATM 151 H UNK 0 8.956 -3.436 2.342 0.00 0.00 H+0 HETATM 152 H UNK 0 9.255 -1.694 2.274 0.00 0.00 H+0 HETATM 153 H UNK 0 5.990 -3.518 1.021 0.00 0.00 H+0 HETATM 154 H UNK 0 9.535 -3.118 0.080 0.00 0.00 H+0 HETATM 155 H UNK 0 9.778 -0.176 -2.002 0.00 0.00 H+0 HETATM 156 H UNK 0 8.570 -1.393 -3.949 0.00 0.00 H+0 HETATM 157 H UNK 0 10.175 -1.870 -4.480 0.00 0.00 H+0 HETATM 158 H UNK 0 9.818 1.506 -3.059 0.00 0.00 H+0 HETATM 159 H UNK 0 9.733 2.103 -4.720 0.00 0.00 H+0 HETATM 160 H UNK 0 8.303 1.302 -4.043 0.00 0.00 H+0 HETATM 161 H UNK 0 11.903 -0.318 -3.539 0.00 0.00 H+0 HETATM 162 H UNK 0 11.807 -2.719 -0.426 0.00 0.00 H+0 HETATM 163 H UNK 0 13.499 -4.055 -0.912 0.00 0.00 H+0 HETATM 164 H UNK 0 14.672 -2.744 -1.226 0.00 0.00 H+0 HETATM 165 H UNK 0 14.912 -2.333 1.129 0.00 0.00 H+0 HETATM 166 H UNK 0 14.908 -4.166 1.040 0.00 0.00 H+0 HETATM 167 H UNK 0 12.296 -3.911 1.457 0.00 0.00 H+0 HETATM 168 H UNK 0 13.402 -3.443 2.773 0.00 0.00 H+0 HETATM 169 H UNK 0 11.601 -1.835 1.928 0.00 0.00 H+0 HETATM 170 H UNK 0 11.578 0.978 -0.850 0.00 0.00 H+0 HETATM 171 H UNK 0 14.473 1.140 -1.152 0.00 0.00 H+0 HETATM 172 H UNK 0 13.153 1.406 -2.409 0.00 0.00 H+0 HETATM 173 H UNK 0 12.949 3.726 -1.716 0.00 0.00 H+0 HETATM 174 H UNK 0 14.678 3.325 -2.005 0.00 0.00 H+0 HETATM 175 H UNK 0 15.186 3.137 0.327 0.00 0.00 H+0 HETATM 176 H UNK 0 14.287 4.673 0.066 0.00 0.00 H+0 HETATM 177 H UNK 0 13.559 2.807 1.912 0.00 0.00 H+0 HETATM 178 H UNK 0 10.094 1.004 0.354 0.00 0.00 H+0 HETATM 179 H UNK 0 8.417 1.151 2.132 0.00 0.00 H+0 HETATM 180 H UNK 0 11.300 1.865 2.679 0.00 0.00 H+0 HETATM 181 H UNK 0 10.623 0.210 2.715 0.00 0.00 H+0 HETATM 182 H UNK 0 10.188 1.456 4.017 0.00 0.00 H+0 HETATM 183 H UNK 0 7.933 3.016 3.380 0.00 0.00 H+0 HETATM 184 H UNK 0 9.652 3.656 3.241 0.00 0.00 H+0 HETATM 185 H UNK 0 8.535 3.825 1.872 0.00 0.00 H+0 HETATM 186 H UNK 0 9.205 2.787 -1.162 0.00 0.00 H+0 HETATM 187 H UNK 0 5.638 1.841 -1.484 0.00 0.00 H+0 HETATM 188 H UNK 0 4.706 2.553 0.427 0.00 0.00 H+0 HETATM 189 H UNK 0 5.656 1.501 1.521 0.00 0.00 H+0 HETATM 190 H UNK 0 3.569 -0.110 2.055 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.256 3.019 3.343 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.028 2.112 3.215 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.021 -0.629 2.691 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.180 0.028 1.367 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.207 -1.007 3.414 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.803 -0.142 5.428 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.501 0.932 4.846 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.161 -0.770 5.366 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.733 -2.376 2.674 0.00 0.00 H+0 HETATM 200 H UNK 0 -10.019 1.689 3.739 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 1 3 CONECT 3 2 4 110 111 CONECT 4 3 5 105 112 CONECT 5 4 6 113 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 114 CONECT 9 8 10 115 116 CONECT 10 9 11 117 118 CONECT 11 10 12 119 120 CONECT 12 11 13 121 CONECT 13 12 14 8 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 122 CONECT 17 16 18 123 124 CONECT 18 17 19 125 126 CONECT 19 18 20 127 128 CONECT 20 19 21 129 CONECT 21 20 22 16 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 130 CONECT 25 24 26 27 131 CONECT 26 25 132 133 134 CONECT 27 25 135 136 137 CONECT 28 24 29 138 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 97 139 CONECT 32 31 33 140 141 CONECT 33 32 34 35 96 CONECT 34 33 142 CONECT 35 33 36 94 CONECT 36 35 37 143 CONECT 37 36 38 91 CONECT 38 37 39 43 CONECT 39 38 40 144 CONECT 40 39 41 89 CONECT 41 40 42 45 CONECT 42 41 43 145 CONECT 43 42 44 38 CONECT 44 43 CONECT 45 41 46 146 CONECT 46 45 47 89 147 CONECT 47 46 48 87 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 148 CONECT 51 50 52 53 149 CONECT 52 51 150 151 152 CONECT 53 51 153 CONECT 54 50 55 154 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 155 CONECT 58 57 59 156 157 CONECT 59 58 60 CONECT 60 59 158 159 160 CONECT 61 57 62 161 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 69 162 CONECT 65 64 66 163 164 CONECT 66 65 67 165 166 CONECT 67 66 68 167 168 CONECT 68 67 69 169 CONECT 69 68 70 64 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 77 170 CONECT 73 72 74 171 172 CONECT 74 73 75 173 174 CONECT 75 74 76 175 176 CONECT 76 75 77 177 CONECT 77 76 78 72 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 84 178 CONECT 81 80 82 83 179 CONECT 82 81 180 181 182 CONECT 83 81 183 184 185 CONECT 84 80 85 186 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 47 187 CONECT 88 87 89 188 189 CONECT 89 88 90 46 40 CONECT 90 89 190 CONECT 91 37 92 93 CONECT 92 91 CONECT 93 91 94 191 CONECT 94 93 95 35 CONECT 95 94 96 192 CONECT 96 95 97 33 193 CONECT 97 96 98 31 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 104 194 CONECT 101 100 102 103 195 CONECT 102 101 196 197 198 CONECT 103 101 199 CONECT 104 100 105 200 CONECT 105 104 106 4 CONECT 106 105 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 3 CONECT 111 3 CONECT 112 4 CONECT 113 5 CONECT 114 8 CONECT 115 9 CONECT 116 9 CONECT 117 10 CONECT 118 10 CONECT 119 11 CONECT 120 11 CONECT 121 12 CONECT 122 16 CONECT 123 17 CONECT 124 17 CONECT 125 18 CONECT 126 18 CONECT 127 19 CONECT 128 19 CONECT 129 20 CONECT 130 24 CONECT 131 25 CONECT 132 26 CONECT 133 26 CONECT 134 26 CONECT 135 27 CONECT 136 27 CONECT 137 27 CONECT 138 28 CONECT 139 31 CONECT 140 32 CONECT 141 32 CONECT 142 34 CONECT 143 36 CONECT 144 39 CONECT 145 42 CONECT 146 45 CONECT 147 46 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 52 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 57 CONECT 156 58 CONECT 157 58 CONECT 158 60 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 64 CONECT 163 65 CONECT 164 65 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 67 CONECT 169 68 CONECT 170 72 CONECT 171 73 CONECT 172 73 CONECT 173 74 CONECT 174 74 CONECT 175 75 CONECT 176 75 CONECT 177 76 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 82 CONECT 182 82 CONECT 183 83 CONECT 184 83 CONECT 185 83 CONECT 186 84 CONECT 187 87 CONECT 188 88 CONECT 189 88 CONECT 190 90 CONECT 191 93 CONECT 192 95 CONECT 193 96 CONECT 194 100 CONECT 195 101 CONECT 196 102 CONECT 197 102 CONECT 198 102 CONECT 199 103 CONECT 200 104 MASTER 0 0 0 0 0 0 0 0 200 0 422 0 END SMILES for NP0003280 (Chloptosin)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C([H])C(Cl)=C(C([H])=C3[C@]1(O[H])C2([H])[H])C1=C([H])C2=C(N([H])[C@@]3([H])N4C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N(N([H])C([H])([H])C([H])([H])C5([H])[H])C(=O)[C@@]5([H])N(N([H])C([H])([H])C([H])([H])C5([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@]4([H])C([H])([H])[C@@]23O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])=C1Cl)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H] INCHI for NP0003280 (Chloptosin)InChI=1S/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1 3D Structure for NP0003280 (Chloptosin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29,31,33-triene-2,5,12,19,22,25-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-35-hydroxy-24-[(1S)-1-hydroxyethyl]-4-isopropyl-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-[(1S)-1-hydroxyethyl]-4-isopropyl-21-(methoxymethyl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.0^{6,11}.0^{13,18}.0^{27,35}.0^{29,34}]hexatriaconta-29,31,33-triene-2,5,12,19,22,25-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC[C@@H]1NC(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C(=O)[C@H](NC(=O)[C@@H]2C[C@]3(O)[C@@H](NC4=C3C=C(C(Cl)=C4)C3=CC4=C(N[C@H]5N6[C@@H](C[C@@]45O)C(=O)N[C@H](C(C)C)C(=O)N4NCCC[C@H]4C(=O)N4NCCC[C@@H]4C(=O)N[C@@H](COC)C(=O)N[C@H]([C@H](C)O)C6=O)C=C3Cl)N2C(=O)[C@H](NC1=O)[C@H](C)O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PJGWXFOHRMJMTI-RVRHDWOJSA-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 | NPA009305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8781903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10606536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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