Showing NP-Card for Pahayokolide A (NP0007004)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:55:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007004 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pahayokolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pahayokolide A is found in Lyngbya and Lyngbya sp.. Based on a literature review very few articles have been published on 3-[(6S,13S,19S,22S,25E,28S,31Z,34S)-34-benzyl-10-(4,5-dihydroxy-7-methyl-2-{[4-methyl-2-(N-methylacetamido)pentanoyl]oxy}octyl)-25,31-diethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,18-dioxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0¹³,¹⁷]Tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007004 (Pahayokolide A)
Mrv1652307012119083D
210214 0 0 0 0 999 V2000
11.4889 -1.2863 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7940 -0.3623 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -0.8973 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3332 -3.1732 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8990 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7852 -3.1389 -2.2986 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3492 -3.4383 -2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -4.6908 -2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -4.8514 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -3.8094 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -2.5203 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -2.3684 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
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50154 1 0 0 0 0
50155 1 0 0 0 0
51156 1 0 0 0 0
51157 1 0 0 0 0
51158 1 0 0 0 0
55159 1 6 0 0 0
56160 1 0 0 0 0
56161 1 0 0 0 0
57162 1 1 0 0 0
58163 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
59168 1 0 0 0 0
61169 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
63172 1 0 0 0 0
63173 1 0 0 0 0
63174 1 0 0 0 0
65175 1 0 0 0 0
68176 1 1 0 0 0
69177 1 0 0 0 0
69178 1 0 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
71181 1 0 0 0 0
71182 1 0 0 0 0
75183 1 1 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
79188 1 0 0 0 0
80189 1 0 0 0 0
81190 1 0 0 0 0
82191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 0 0 0 0
87194 1 1 0 0 0
88195 1 1 0 0 0
89196 1 0 0 0 0
89197 1 0 0 0 0
89198 1 0 0 0 0
90199 1 0 0 0 0
91200 1 0 0 0 0
95201 1 0 0 0 0
96202 1 0 0 0 0
96203 1 0 0 0 0
96204 1 0 0 0 0
97205 1 0 0 0 0
100206 1 1 0 0 0
101207 1 0 0 0 0
101208 1 0 0 0 0
102209 1 0 0 0 0
103210 1 0 0 0 0
M END
3D MOL for NP0007004 (Pahayokolide A)
RDKit 3D
210214 0 0 0 0 0 0 0 0999 V2000
11.4889 -1.2863 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7940 -0.3623 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -0.8973 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7915 -2.2978 0.6704 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3332 -3.1732 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8990 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9680 -3.4434 -0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7852 -3.1389 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 -3.4383 -2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -4.6908 -2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -4.8514 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -3.8094 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -2.5203 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -2.3684 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -2.9265 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.5559 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 -3.0426 2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -4.7208 0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8901 -6.0633 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4016 -6.2021 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -5.4166 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -4.8053 2.1295 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -4.3327 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -4.5248 3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 -3.6219 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -4.6291 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -4.4325 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -4.9261 -1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -3.7305 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4351 -4.5961 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 -5.7802 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -6.7985 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -7.5566 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -7.0432 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -3.2632 -0.9272 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 -1.9574 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 -1.8014 -2.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6963 -0.7667 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6620 -0.7772 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 -0.1740 0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9147 -1.1082 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 -2.0992 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4830 -2.9680 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 -2.2089 1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4229 -1.6111 0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3705 -3.2267 2.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7922 -4.2234 1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6297 -2.6508 3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4815 -1.4740 3.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8938 -1.0718 4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6700 -1.7958 5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6621 -1.4577 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -1.9590 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 -3.0181 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -1.3676 -2.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4280 -1.5558 -2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 -2.9725 -2.2420 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3031 -3.0039 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9068 -3.7735 -3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7880 0.0539 -3.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 0.4715 -4.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9293 1.0413 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 2.4683 -2.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3032 0.8159 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 0.7124 -0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 2.0234 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 2.2898 -2.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 3.1520 -0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2988 3.3820 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 4.8116 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 5.0346 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 4.3739 -0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 4.7322 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 5.2188 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 4.5677 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3553 5.6112 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 6.9708 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 8.0772 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 8.6495 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 9.7178 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 10.2289 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 9.6657 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 8.6034 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 4.6569 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 4.5726 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.5680 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 5.5379 -0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8485 6.5012 -1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7073 5.8973 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 7.1789 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 4.7728 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 4.7387 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 5.1797 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 4.2519 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5395 4.9740 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 6.2317 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 3.0669 -0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 1.7397 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 1.1727 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9694 0.9342 0.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4226 1.7222 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 2.1133 2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 0.4022 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3573 0.1043 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2558 0.8632 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9590 -2.0914 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2116 -0.7321 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7689 -1.7934 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9924 0.6841 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1118 -2.7992 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 -4.5684 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4024 -3.8478 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -2.0783 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -5.5005 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -5.8630 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -3.9280 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -1.6873 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 -1.3455 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6793 -1.9133 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -4.6196 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -6.7955 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5602 -6.3182 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -7.2246 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3461 -5.6067 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -6.1147 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -4.6539 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -3.1065 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 -2.9079 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 -5.5783 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -2.9284 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -4.8377 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 -3.9343 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -6.2496 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -5.3938 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 -8.5859 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 -6.9909 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -4.0728 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 0.0613 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -0.3714 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 0.4812 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -0.5271 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 -1.6870 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -2.8525 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 -3.4652 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9781 -3.7845 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 -1.4701 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -1.3298 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 -3.6914 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -3.7801 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0754 -3.4738 3.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4378 -2.5114 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0847 -0.5863 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5862 -1.1995 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 -0.0121 4.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2496 -1.7456 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6494 -2.8677 5.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 -1.5071 4.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0512 -1.2632 6.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 -1.9061 -3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5861 -1.0009 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1284 -1.1384 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2388 -3.5167 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2958 -3.3240 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9372 -3.7087 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7230 -1.9695 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0903 -3.4659 -4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8427 -4.8568 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8694 -3.5414 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 1.0469 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 1.1602 -4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 -0.3950 -5.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2301 2.7615 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5301 2.4761 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7672 3.0884 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 0.2856 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 3.0413 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 3.2857 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 2.6818 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3706 5.5341 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 4.8356 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 4.5653 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 6.0942 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 3.5819 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 5.4489 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 5.5338 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 7.1057 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 6.9932 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 8.3008 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 10.1477 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 11.0687 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 10.1006 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 8.1633 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 4.8099 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 6.1763 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 7.2729 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 6.3420 -3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 6.2301 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 4.8034 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 8.0030 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 4.1238 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3311 4.6626 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 6.8619 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5400 6.8081 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0173 6.0053 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5114 3.2643 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 0.1029 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1044 2.5372 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9521 1.0277 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 1.5553 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7583 0.2162 -1.4813 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
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
7 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
29 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
42 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
55 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 2 0
40 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
75 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 2 0
95 96 1 0
94 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
100103 1 0
103104 1 0
104105 2 0
104 3 1 0
14 9 1 0
22 18 1 0
72 68 1 0
83 78 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
4110 1 0
7111 1 6
8112 1 0
8113 1 0
10114 1 0
11115 1 0
12116 1 0
13117 1 0
14118 1 0
15119 1 0
18120 1 6
19121 1 0
19122 1 0
20123 1 0
20124 1 0
21125 1 0
21126 1 0
25127 1 0
25128 1 0
26129 1 0
29130 1 1
30131 1 0
30132 1 0
31133 1 0
31134 1 0
33135 1 0
33136 1 0
35137 1 0
38138 1 6
39139 1 0
40140 1 1
41141 1 0
41142 1 0
42143 1 6
43144 1 0
43145 1 0
44146 1 1
45147 1 0
46148 1 1
47149 1 0
48150 1 0
48151 1 0
49152 1 6
50153 1 0
50154 1 0
50155 1 0
51156 1 0
51157 1 0
51158 1 0
55159 1 6
56160 1 0
56161 1 0
57162 1 1
58163 1 0
58164 1 0
58165 1 0
59166 1 0
59167 1 0
59168 1 0
61169 1 0
61170 1 0
61171 1 0
63172 1 0
63173 1 0
63174 1 0
65175 1 0
68176 1 1
69177 1 0
69178 1 0
70179 1 0
70180 1 0
71181 1 0
71182 1 0
75183 1 1
76184 1 0
76185 1 0
77186 1 0
77187 1 0
79188 1 0
80189 1 0
81190 1 0
82191 1 0
83192 1 0
84193 1 0
87194 1 1
88195 1 1
89196 1 0
89197 1 0
89198 1 0
90199 1 0
91200 1 0
95201 1 0
96202 1 0
96203 1 0
96204 1 0
97205 1 0
100206 1 1
101207 1 0
101208 1 0
102209 1 0
103210 1 0
M END
3D SDF for NP0007004 (Pahayokolide A)
Mrv1652307012119083D
210214 0 0 0 0 999 V2000
11.4889 -1.2863 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7940 -0.3623 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -0.8973 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7915 -2.2978 0.6704 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3332 -3.1732 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8990 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9680 -3.4434 -0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7852 -3.1389 -2.2986 C 0 0 2 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0007004
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])=C(/[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,60+,61-/m1/s1
> <INCHI_KEY>
KAWIJJOWYRPPRV-IEUVJMAOSA-N
> <FORMULA>
C72H105N13O20
> <MOLECULAR_WEIGHT>
1472.703
> <EXACT_MASS>
1471.759882833
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
154.00997326235535
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4R,5R)-1-[(6S,9R,10S,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-6-(2-carbamoylethyl)-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2R)-4-methyl-2-(N-methylacetamido)pentanoate
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
-4.0852663640000015
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.734519232810761
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.341480147855062
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604354913098406
> <JCHEM_POLAR_SURFACE_AREA>
493.36999999999983
> <JCHEM_REFRACTIVITY>
379.57210000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R)-1-[(6S,9R,10S,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-6-(2-carbamoylethyl)-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2R)-4-methyl-2-(N-methylacetamido)pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007004 (Pahayokolide A)
RDKit 3D
210214 0 0 0 0 0 0 0 0999 V2000
11.4889 -1.2863 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7940 -0.3623 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -0.8973 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7915 -2.2978 0.6704 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3332 -3.1732 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8990 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9680 -3.4434 -0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7852 -3.1389 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 -3.4383 -2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -4.6908 -2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -4.8514 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -3.8094 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -2.5203 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -2.3684 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -2.9265 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.5559 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 -3.0426 2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -4.7208 0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8901 -6.0633 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4016 -6.2021 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -5.4166 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -4.8053 2.1295 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -4.3327 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -4.5248 3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 -3.6219 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -4.6291 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -4.4325 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5797 -3.7305 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0472 -5.7802 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -6.7985 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -7.5566 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -7.0432 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -3.2632 -0.9272 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3822 -1.8014 -2.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6620 -0.7772 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 -0.1740 0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9147 -1.1082 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 -2.0992 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.3031 -3.0039 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7880 0.0539 -3.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 0.4715 -4.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1480 2.0234 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2988 3.3820 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 4.8116 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 5.0346 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 4.3739 -0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 4.7322 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 5.2188 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 4.5677 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4223 6.9708 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 8.0772 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 8.6495 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 9.7178 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 10.2289 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 9.6657 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9094 4.6569 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 4.5726 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.5680 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 5.5379 -0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8485 6.5012 -1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7073 5.8973 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 7.1789 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 4.7728 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 4.7387 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 5.1797 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 4.2519 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5395 4.9740 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 6.2317 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 3.0669 -0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 1.7397 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 1.1727 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9694 0.9342 0.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4226 1.7222 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 2.1133 2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 0.4022 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3573 0.1043 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2558 0.8632 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9590 -2.0914 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2116 -0.7321 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7689 -1.7934 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9924 0.6841 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1118 -2.7992 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 -4.5684 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4024 -3.8478 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -2.0783 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -5.5005 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -5.8630 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -3.9280 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -1.6873 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 -1.3455 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6793 -1.9133 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -4.6196 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -6.7955 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5602 -6.3182 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -7.2246 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3461 -5.6067 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -6.1147 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -4.6539 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -3.1065 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 -2.9079 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 -5.5783 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -2.9284 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7240 -6.2496 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0054 -0.3714 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9781 -3.7845 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 -1.4701 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -1.3298 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 -3.6914 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -3.7801 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0754 -3.4738 3.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4378 -2.5114 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0847 -0.5863 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5862 -1.1995 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 -0.0121 4.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2496 -1.7456 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6494 -2.8677 5.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 -1.5071 4.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0512 -1.2632 6.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5861 -1.0009 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0475 1.5553 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7583 0.2162 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 28 2 0
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29 30 1 0
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M END
PDB for NP0007004 (Pahayokolide A)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 11.489 -1.286 2.618 0.00 0.00 C+0 HETATM 2 C UNK 0 10.794 -0.362 1.669 0.00 0.00 C+0 HETATM 3 C UNK 0 9.961 -0.897 0.720 0.00 0.00 C+0 HETATM 4 N UNK 0 9.791 -2.298 0.670 0.00 0.00 N+0 HETATM 5 C UNK 0 9.333 -3.173 -0.319 0.00 0.00 C+0 HETATM 6 O UNK 0 10.221 -3.899 -0.947 0.00 0.00 O+0 HETATM 7 C UNK 0 7.968 -3.443 -0.804 0.00 0.00 C+0 HETATM 8 C UNK 0 7.785 -3.139 -2.299 0.00 0.00 C+0 HETATM 9 C UNK 0 6.349 -3.438 -2.663 0.00 0.00 C+0 HETATM 10 C UNK 0 5.928 -4.691 -2.989 0.00 0.00 C+0 HETATM 11 C UNK 0 4.601 -4.851 -3.275 0.00 0.00 C+0 HETATM 12 C UNK 0 3.694 -3.809 -3.246 0.00 0.00 C+0 HETATM 13 C UNK 0 4.138 -2.520 -2.909 0.00 0.00 C+0 HETATM 14 C UNK 0 5.482 -2.368 -2.621 0.00 0.00 C+0 HETATM 15 N UNK 0 6.893 -2.926 -0.004 0.00 0.00 N+0 HETATM 16 C UNK 0 6.131 -3.556 0.988 0.00 0.00 C+0 HETATM 17 O UNK 0 6.214 -3.043 2.156 0.00 0.00 O+0 HETATM 18 C UNK 0 5.245 -4.721 0.880 0.00 0.00 C+0 HETATM 19 C UNK 0 5.890 -6.063 0.881 0.00 0.00 C+0 HETATM 20 C UNK 0 6.402 -6.202 2.280 0.00 0.00 C+0 HETATM 21 C UNK 0 5.359 -5.417 3.091 0.00 0.00 C+0 HETATM 22 N UNK 0 4.465 -4.805 2.130 0.00 0.00 N+0 HETATM 23 C UNK 0 3.122 -4.333 2.181 0.00 0.00 C+0 HETATM 24 O UNK 0 2.472 -4.525 3.234 0.00 0.00 O+0 HETATM 25 C UNK 0 2.493 -3.622 1.010 0.00 0.00 C+0 HETATM 26 N UNK 0 1.827 -4.629 0.217 0.00 0.00 N+0 HETATM 27 C UNK 0 0.572 -4.433 -0.384 0.00 0.00 C+0 HETATM 28 O UNK 0 0.440 -4.926 -1.562 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.580 -3.731 0.187 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.435 -4.596 1.101 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.047 -5.780 0.470 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.128 -6.798 -0.010 0.00 0.00 C+0 HETATM 33 N UNK 0 -1.481 -7.557 -1.148 0.00 0.00 N+0 HETATM 34 O UNK 0 -0.036 -7.043 0.537 0.00 0.00 O+0 HETATM 35 N UNK 0 -1.415 -3.263 -0.927 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.817 -1.957 -1.204 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.382 -1.801 -2.361 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.696 -0.767 -0.403 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.662 -0.777 0.553 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.944 -0.174 0.202 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.915 -1.108 0.802 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.623 -2.099 -0.009 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.483 -2.968 0.952 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.536 -2.209 1.689 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.423 -1.611 0.791 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.370 -3.227 2.502 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.792 -4.223 1.577 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.630 -2.651 3.052 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.482 -1.474 3.962 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.894 -1.072 4.399 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.670 -1.796 5.172 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.662 -1.458 -0.793 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.996 -1.959 -2.015 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.371 -3.018 -2.393 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.026 -1.368 -2.934 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.428 -1.556 -2.437 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.867 -2.973 -2.242 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.303 -3.004 -1.700 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.907 -3.773 -3.534 0.00 0.00 C+0 HETATM 60 N UNK 0 -6.788 0.054 -3.147 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.366 0.472 -4.491 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.929 1.041 -2.165 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.630 2.468 -2.486 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.303 0.816 -0.985 0.00 0.00 O+0 HETATM 65 N UNK 0 -3.548 0.712 -0.817 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.148 2.023 -1.091 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.852 2.290 -2.329 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.014 3.152 -0.158 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.299 3.382 0.616 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.729 4.812 0.310 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.067 5.035 -1.018 0.00 0.00 C+0 HETATM 72 N UNK 0 -2.761 4.374 -0.891 0.00 0.00 N+0 HETATM 73 C UNK 0 -1.468 4.732 -1.344 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.332 5.219 -2.497 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.215 4.568 -0.519 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.355 5.611 0.559 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.422 6.971 -0.080 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.610 8.077 0.852 0.00 0.00 C+0 HETATM 79 C UNK 0 0.434 8.649 1.511 0.00 0.00 C+0 HETATM 80 C UNK 0 0.215 9.718 2.372 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.012 10.229 2.590 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.119 9.666 1.927 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.872 8.603 1.079 0.00 0.00 C+0 HETATM 84 N UNK 0 0.909 4.657 -1.372 0.00 0.00 N+0 HETATM 85 C UNK 0 2.288 4.573 -1.129 0.00 0.00 C+0 HETATM 86 O UNK 0 2.954 3.568 -1.583 0.00 0.00 O+0 HETATM 87 C UNK 0 3.149 5.538 -0.374 0.00 0.00 C+0 HETATM 88 C UNK 0 3.849 6.501 -1.274 0.00 0.00 C+0 HETATM 89 C UNK 0 4.707 5.897 -2.349 0.00 0.00 C+0 HETATM 90 O UNK 0 2.824 7.179 -2.004 0.00 0.00 O+0 HETATM 91 N UNK 0 3.976 4.773 0.514 0.00 0.00 N+0 HETATM 92 C UNK 0 5.346 4.739 0.712 0.00 0.00 C+0 HETATM 93 O UNK 0 5.831 5.180 1.831 0.00 0.00 O+0 HETATM 94 C UNK 0 6.405 4.252 -0.191 0.00 0.00 C+0 HETATM 95 C UNK 0 7.540 4.974 -0.288 0.00 0.00 C+0 HETATM 96 C UNK 0 7.694 6.232 0.509 0.00 0.00 C+0 HETATM 97 N UNK 0 6.339 3.067 -0.974 0.00 0.00 N+0 HETATM 98 C UNK 0 6.080 1.740 -0.557 0.00 0.00 C+0 HETATM 99 O UNK 0 5.037 1.173 -0.968 0.00 0.00 O+0 HETATM 100 C UNK 0 6.969 0.934 0.357 0.00 0.00 C+0 HETATM 101 C UNK 0 7.423 1.722 1.554 0.00 0.00 C+0 HETATM 102 O UNK 0 6.266 2.113 2.233 0.00 0.00 O+0 HETATM 103 N UNK 0 8.037 0.402 -0.459 0.00 0.00 N+0 HETATM 104 C UNK 0 9.357 0.104 -0.141 0.00 0.00 C+0 HETATM 105 O UNK 0 10.256 0.863 -0.722 0.00 0.00 O+0 HETATM 106 H UNK 0 11.959 -2.091 2.020 0.00 0.00 H+0 HETATM 107 H UNK 0 12.212 -0.732 3.218 0.00 0.00 H+0 HETATM 108 H UNK 0 10.769 -1.793 3.290 0.00 0.00 H+0 HETATM 109 H UNK 0 10.992 0.684 1.756 0.00 0.00 H+0 HETATM 110 H UNK 0 10.112 -2.799 1.587 0.00 0.00 H+0 HETATM 111 H UNK 0 7.800 -4.568 -0.794 0.00 0.00 H+0 HETATM 112 H UNK 0 8.402 -3.848 -2.847 0.00 0.00 H+0 HETATM 113 H UNK 0 7.946 -2.078 -2.511 0.00 0.00 H+0 HETATM 114 H UNK 0 6.651 -5.500 -3.025 0.00 0.00 H+0 HETATM 115 H UNK 0 4.263 -5.863 -3.529 0.00 0.00 H+0 HETATM 116 H UNK 0 2.656 -3.928 -3.467 0.00 0.00 H+0 HETATM 117 H UNK 0 3.434 -1.687 -2.885 0.00 0.00 H+0 HETATM 118 H UNK 0 5.834 -1.345 -2.373 0.00 0.00 H+0 HETATM 119 H UNK 0 6.679 -1.913 -0.230 0.00 0.00 H+0 HETATM 120 H UNK 0 4.491 -4.620 0.058 0.00 0.00 H+0 HETATM 121 H UNK 0 5.029 -6.795 0.807 0.00 0.00 H+0 HETATM 122 H UNK 0 6.560 -6.318 0.086 0.00 0.00 H+0 HETATM 123 H UNK 0 6.506 -7.225 2.641 0.00 0.00 H+0 HETATM 124 H UNK 0 7.346 -5.607 2.347 0.00 0.00 H+0 HETATM 125 H UNK 0 4.847 -6.115 3.790 0.00 0.00 H+0 HETATM 126 H UNK 0 5.843 -4.654 3.730 0.00 0.00 H+0 HETATM 127 H UNK 0 3.284 -3.107 0.422 0.00 0.00 H+0 HETATM 128 H UNK 0 1.757 -2.908 1.365 0.00 0.00 H+0 HETATM 129 H UNK 0 2.268 -5.578 0.053 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.195 -2.928 0.819 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.812 -4.838 1.994 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.258 -3.934 1.484 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.724 -6.250 1.235 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.711 -5.394 -0.362 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.425 -8.586 -1.183 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.813 -6.991 -1.988 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.716 -4.073 -1.561 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.327 0.061 -1.122 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.005 -0.371 1.385 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.576 0.481 1.050 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.676 -0.527 1.396 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.347 -1.687 1.605 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.075 -2.853 -0.561 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.825 -3.465 1.677 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.978 -3.785 0.372 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.172 -1.470 2.390 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.261 -1.330 1.194 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.754 -3.691 3.252 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.261 -3.780 0.838 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.075 -3.474 3.712 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.438 -2.511 2.280 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.085 -0.586 3.427 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.586 -1.200 3.540 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.891 -0.012 4.681 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.250 -1.746 5.199 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.649 -2.868 5.391 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.617 -1.507 4.967 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.051 -1.263 6.080 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.899 -1.906 -3.891 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.586 -1.001 -1.516 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.128 -1.138 -3.235 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.239 -3.517 -1.532 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.296 -3.324 -0.647 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.937 -3.709 -2.277 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.723 -1.970 -1.773 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.090 -3.466 -4.193 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.843 -4.857 -3.328 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.869 -3.541 -4.069 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.202 1.047 -4.920 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.502 1.160 -4.363 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.139 -0.395 -5.111 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.230 2.761 -3.373 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.530 2.476 -2.742 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.767 3.088 -1.610 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.318 0.286 -1.366 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.209 3.041 0.588 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.156 3.286 1.700 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.071 2.682 0.247 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.371 5.534 1.043 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.822 4.836 0.189 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.667 4.565 -1.828 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.996 6.094 -1.234 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.362 3.582 -0.015 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.386 5.449 1.000 0.00 0.00 H+0 HETATM 185 H UNK 0 0.337 5.534 1.390 0.00 0.00 H+0 HETATM 186 H UNK 0 0.519 7.106 -0.658 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.233 6.993 -0.845 0.00 0.00 H+0 HETATM 188 H UNK 0 1.474 8.301 1.399 0.00 0.00 H+0 HETATM 189 H UNK 0 1.086 10.148 2.884 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.222 11.069 3.253 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.078 10.101 2.120 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.721 8.163 0.573 0.00 0.00 H+0 HETATM 193 H UNK 0 0.696 4.810 -2.423 0.00 0.00 H+0 HETATM 194 H UNK 0 2.513 6.176 0.298 0.00 0.00 H+0 HETATM 195 H UNK 0 4.392 7.273 -0.738 0.00 0.00 H+0 HETATM 196 H UNK 0 4.497 6.342 -3.370 0.00 0.00 H+0 HETATM 197 H UNK 0 5.760 6.230 -2.159 0.00 0.00 H+0 HETATM 198 H UNK 0 4.709 4.803 -2.391 0.00 0.00 H+0 HETATM 199 H UNK 0 2.583 8.003 -1.504 0.00 0.00 H+0 HETATM 200 H UNK 0 3.404 4.124 1.161 0.00 0.00 H+0 HETATM 201 H UNK 0 8.331 4.663 -0.953 0.00 0.00 H+0 HETATM 202 H UNK 0 6.799 6.862 0.453 0.00 0.00 H+0 HETATM 203 H UNK 0 8.540 6.808 0.068 0.00 0.00 H+0 HETATM 204 H UNK 0 8.017 6.005 1.545 0.00 0.00 H+0 HETATM 205 H UNK 0 6.511 3.264 -2.028 0.00 0.00 H+0 HETATM 206 H UNK 0 6.365 0.103 0.754 0.00 0.00 H+0 HETATM 207 H UNK 0 8.104 2.537 1.312 0.00 0.00 H+0 HETATM 208 H UNK 0 7.952 1.028 2.221 0.00 0.00 H+0 HETATM 209 H UNK 0 6.048 1.555 3.007 0.00 0.00 H+0 HETATM 210 H UNK 0 7.758 0.216 -1.481 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 CONECT 3 2 4 104 CONECT 4 3 5 110 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 15 111 CONECT 8 7 9 112 113 CONECT 9 8 10 14 CONECT 10 9 11 114 CONECT 11 10 12 115 CONECT 12 11 13 116 CONECT 13 12 14 117 CONECT 14 13 9 118 CONECT 15 7 16 119 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 120 CONECT 19 18 20 121 122 CONECT 20 19 21 123 124 CONECT 21 20 22 125 126 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 127 128 CONECT 26 25 27 129 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 130 CONECT 30 29 31 131 132 CONECT 31 30 32 133 134 CONECT 32 31 33 34 CONECT 33 32 135 136 CONECT 34 32 CONECT 35 29 36 137 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 138 CONECT 39 38 139 CONECT 40 38 41 65 140 CONECT 41 40 42 141 142 CONECT 42 41 43 52 143 CONECT 43 42 44 144 145 CONECT 44 43 45 46 146 CONECT 45 44 147 CONECT 46 44 47 48 148 CONECT 47 46 149 CONECT 48 46 49 150 151 CONECT 49 48 50 51 152 CONECT 50 49 153 154 155 CONECT 51 49 156 157 158 CONECT 52 42 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 159 CONECT 56 55 57 160 161 CONECT 57 56 58 59 162 CONECT 58 57 163 164 165 CONECT 59 57 166 167 168 CONECT 60 55 61 62 CONECT 61 60 169 170 171 CONECT 62 60 63 64 CONECT 63 62 172 173 174 CONECT 64 62 CONECT 65 40 66 175 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 176 CONECT 69 68 70 177 178 CONECT 70 69 71 179 180 CONECT 71 70 72 181 182 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 84 183 CONECT 76 75 77 184 185 CONECT 77 76 78 186 187 CONECT 78 77 79 83 CONECT 79 78 80 188 CONECT 80 79 81 189 CONECT 81 80 82 190 CONECT 82 81 83 191 CONECT 83 82 78 192 CONECT 84 75 85 193 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 91 194 CONECT 88 87 89 90 195 CONECT 89 88 196 197 198 CONECT 90 88 199 CONECT 91 87 92 200 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 97 CONECT 95 94 96 201 CONECT 96 95 202 203 204 CONECT 97 94 98 205 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 103 206 CONECT 101 100 102 207 208 CONECT 102 101 209 CONECT 103 100 104 210 CONECT 104 103 105 3 CONECT 105 104 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 4 CONECT 111 7 CONECT 112 8 CONECT 113 8 CONECT 114 10 CONECT 115 11 CONECT 116 12 CONECT 117 13 CONECT 118 14 CONECT 119 15 CONECT 120 18 CONECT 121 19 CONECT 122 19 CONECT 123 20 CONECT 124 20 CONECT 125 21 CONECT 126 21 CONECT 127 25 CONECT 128 25 CONECT 129 26 CONECT 130 29 CONECT 131 30 CONECT 132 30 CONECT 133 31 CONECT 134 31 CONECT 135 33 CONECT 136 33 CONECT 137 35 CONECT 138 38 CONECT 139 39 CONECT 140 40 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 43 CONECT 145 43 CONECT 146 44 CONECT 147 45 CONECT 148 46 CONECT 149 47 CONECT 150 48 CONECT 151 48 CONECT 152 49 CONECT 153 50 CONECT 154 50 CONECT 155 50 CONECT 156 51 CONECT 157 51 CONECT 158 51 CONECT 159 55 CONECT 160 56 CONECT 161 56 CONECT 162 57 CONECT 163 58 CONECT 164 58 CONECT 165 58 CONECT 166 59 CONECT 167 59 CONECT 168 59 CONECT 169 61 CONECT 170 61 CONECT 171 61 CONECT 172 63 CONECT 173 63 CONECT 174 63 CONECT 175 65 CONECT 176 68 CONECT 177 69 CONECT 178 69 CONECT 179 70 CONECT 180 70 CONECT 181 71 CONECT 182 71 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 77 CONECT 188 79 CONECT 189 80 CONECT 190 81 CONECT 191 82 CONECT 192 83 CONECT 193 84 CONECT 194 87 CONECT 195 88 CONECT 196 89 CONECT 197 89 CONECT 198 89 CONECT 199 90 CONECT 200 91 CONECT 201 95 CONECT 202 96 CONECT 203 96 CONECT 204 96 CONECT 205 97 CONECT 206 100 CONECT 207 101 CONECT 208 101 CONECT 209 102 CONECT 210 103 MASTER 0 0 0 0 0 0 0 0 210 0 428 0 END SMILES for NP0007004 (Pahayokolide A)[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])=C(/[H])C([H])([H])[H] INCHI for NP0007004 (Pahayokolide A)InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,60+,61-/m1/s1 3D Structure for NP0007004 (Pahayokolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H105N13O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1472.7030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1471.75988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4R,5R)-1-[(6S,9R,10S,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-6-(2-carbamoylethyl)-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2R)-4-methyl-2-(N-methylacetamido)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4R,5R)-1-[(6S,9R,10S,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-6-(2-carbamoylethyl)-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2R)-4-methyl-2-(N-methylacetamido)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)C(CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45?,48+,49+,50?,51+,52+,53?,54+,55?,56?,57?,60+,61?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KAWIJJOWYRPPRV-IEUVJMAOSA-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 | NPA002704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445491 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
