Showing NP-Card for RP-1776 (NP0003775)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003775 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RP-1776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-{1,4,7,9,10,13,20,23,26,29-Decahydroxy-3-[hydroxy(4-methoxyphenyl)methyl]-31-[hydroxy(phenyl)methyl]-15-(1-hydroxy-2-methylpropyl)-19-[(1-hydroxy-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-en-1-ylidene)amino]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-12-(2-methylpropyl)-16,32-dioxo-3H,6H,9H,12H,15H,16H,18H,19H,22H,25H,28H,31H,32H,34H,35H,36H,36aH-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl}propanoic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. RP-1776 is found in Streptomyces, Streptomyces sp. KY11784 and Streptomyces sp.KY11784. It was first documented in 2001 (PMID: 11480883). Based on a literature review very few articles have been published on 2-{1,4,7,9,10,13,20,23,26,29-decahydroxy-3-[hydroxy(4-methoxyphenyl)methyl]-31-[hydroxy(phenyl)methyl]-15-(1-hydroxy-2-methylpropyl)-19-[(1-hydroxy-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-en-1-ylidene)amino]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-12-(2-methylpropyl)-16,32-dioxo-3H,6H,9H,12H,15H,16H,18H,19H,22H,25H,28H,31H,32H,34H,35H,36H,36aH-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003775 (RP-1776)
Mrv1652307012117483D
201207 0 0 0 0 999 V2000
10.5988 -0.3012 4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6531 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2586 0.0289 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0160 1.2325 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1020 1.5073 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8362 2.6699 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 3.5377 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3852 3.2814 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6279 2.1227 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 2.0426 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 1.3850 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 1.4287 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 2.1088 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 0.7348 -0.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.7992 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5918 1.0808 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 0.1878 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 2.2364 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 3.2142 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9557 2.7724 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 4.5860 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 5.3209 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 5.1373 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 4.6732 -1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3569 5.6963 -2.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8124 5.3875 -3.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 7.0651 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 7.9744 -1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 7.3862 -1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 4.6287 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5730 -6.1893 0.6515 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5143 -7.0524 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 -7.0980 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -3.8649 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8234 -3.8015 -2.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 -3.9051 -1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2814 -4.1040 -2.5400 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4877 -3.1025 -3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3691 -5.4445 -3.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6830 -5.6051 -3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 -5.8626 -4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -2.8010 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -3.0765 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -1.5804 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 -0.5988 -1.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9571 -0.5726 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5313 -0.8125 4.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5985 0.7826 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8471 -0.6784 5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4330 -1.5808 3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8419 -0.4026 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4539 0.8212 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6984 2.8707 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0420 4.4539 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4535 2.6248 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1670 0.8450 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.1754 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2685 2.3725 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0299 3.0059 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 3.4158 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7424 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.9442 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.7152 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 5.6926 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 6.0432 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 4.3161 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 5.5741 -4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
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42141 1 0 0 0 0
43142 1 0 0 0 0
44143 1 0 0 0 0
45144 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
51149 1 0 0 0 0
51150 1 0 0 0 0
52151 1 6 0 0 0
55152 1 0 0 0 0
56153 1 1 0 0 0
57154 1 6 0 0 0
58155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 6 0 0 0
71165 1 0 0 0 0
71166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 0 0 0 0
76169 1 0 0 0 0
77170 1 0 0 0 0
78171 1 0 0 0 0
79172 1 0 0 0 0
83173 1 0 0 0 0
84174 1 6 0 0 0
85175 1 0 0 0 0
88176 1 0 0 0 0
89177 1 6 0 0 0
90178 1 0 0 0 0
90179 1 0 0 0 0
91180 1 1 0 0 0
92181 1 0 0 0 0
92182 1 0 0 0 0
92183 1 0 0 0 0
93184 1 0 0 0 0
93185 1 0 0 0 0
93186 1 0 0 0 0
96187 1 0 0 0 0
97188 1 1 0 0 0
98189 1 1 0 0 0
99190 1 0 0 0 0
100191 1 1 0 0 0
101192 1 0 0 0 0
101193 1 0 0 0 0
101194 1 0 0 0 0
102195 1 0 0 0 0
102196 1 0 0 0 0
102197 1 0 0 0 0
106198 1 6 0 0 0
107199 1 0 0 0 0
107200 1 0 0 0 0
107201 1 0 0 0 0
M END
3D MOL for NP0003775 (RP-1776)
RDKit 3D
201207 0 0 0 0 0 0 0 0999 V2000
10.5988 -0.3012 4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6531 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2586 0.0289 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0160 1.2325 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1020 1.5073 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8362 2.6699 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 3.5377 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3852 3.2814 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6279 2.1227 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 2.0426 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 1.3850 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 1.4287 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 2.1088 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 0.7348 -0.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.7992 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5918 1.0808 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 0.1878 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 2.2364 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 3.2142 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9557 2.7724 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 4.5860 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 5.3209 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 5.1373 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 4.6732 -1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3569 5.6963 -2.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8124 5.3875 -3.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 7.0651 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 7.9744 -1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 7.3862 -1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 4.6287 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 4.8853 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 4.3457 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 4.9370 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 4.8237 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 5.0867 3.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 4.4858 1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 5.0720 0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4707 6.5547 0.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1661 6.9080 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 7.3923 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6818 6.9302 2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 7.7990 3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1190 9.1604 3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 9.6445 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 8.7626 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 4.8313 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 5.8095 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 3.6371 0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 3.4562 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0282 1.9780 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 1.5392 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 2.2921 0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2067 1.7612 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2576 2.4629 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 0.6095 -1.4893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 -0.7465 -1.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4329 -1.6814 -2.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2572 -2.9972 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8952 -1.3799 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5551 -1.8349 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5829 -0.9196 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9345 -0.6725 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6946 -1.0766 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9423 -0.4660 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5794 -0.7003 -2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -1.0361 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 -0.7650 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.5537 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -2.7601 0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8831 -2.5036 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 -3.7727 2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -4.1728 4.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -5.3800 4.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -5.8017 3.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -6.9370 3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4956 -7.1344 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5201 -6.1604 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9388 -4.2225 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2854 -2.9866 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 -1.7280 -0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 -3.4727 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -4.4874 -1.1851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4905 -5.4066 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -6.1893 0.6515 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5143 -7.0524 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 -7.0980 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -3.8649 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -3.2532 -3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 -3.8015 -2.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 -3.9051 -1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2814 -4.1040 -2.5400 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4877 -3.1025 -3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3691 -5.4445 -3.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6830 -5.6051 -3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 -5.8626 -4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -2.8010 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -3.0765 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -1.5804 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 -0.5988 -1.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9571 -0.5726 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5313 -0.8125 4.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5985 0.7826 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8471 -0.6784 5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4330 -1.5808 3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8419 -0.4026 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4539 0.8212 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6984 2.8707 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0420 4.4539 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1464 4.0110 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4535 2.6248 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1670 0.8450 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.1754 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 1.4934 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 2.3725 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 3.2460 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 3.0059 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 3.4158 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7424 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.9442 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.7152 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 5.6926 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 6.0432 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 4.3161 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 5.5741 -4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 8.0424 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 3.5739 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 4.3660 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 5.9835 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 3.6627 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0557 6.8142 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 7.5770 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 5.8778 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4843 9.2033 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8827 3.9609 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1240 -5.5402 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 -3.0630 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -5.1386 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -4.7895 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -6.1769 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -5.5681 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -6.4955 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -7.9382 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 -7.4073 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 -7.1262 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -8.1379 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0711 -3.6264 -3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -4.8927 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 -4.0664 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3453 -1.2631 -3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4641 -3.5754 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
24 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
37 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 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
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
56 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
70 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
89 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
100101 1 0
100102 1 0
97103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
9 4 1 0
106 15 1 0
45 40 1 0
52 48 1 0
66 59 1 0
80 72 1 0
80 75 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
3112 1 0
5113 1 0
6114 1 0
7115 1 0
8116 1 0
10117 1 0
11118 1 0
14119 1 0
15120 1 6
18121 1 0
19122 1 6
20123 1 0
20124 1 0
20125 1 0
23126 1 0
24127 1 6
25128 1 6
26129 1 0
26130 1 0
26131 1 0
29132 1 0
32133 1 0
33134 1 0
33135 1 0
36136 1 0
37137 1 6
38138 1 6
39139 1 0
41140 1 0
42141 1 0
43142 1 0
44143 1 0
45144 1 0
49145 1 0
49146 1 0
50147 1 0
50148 1 0
51149 1 0
51150 1 0
52151 1 6
55152 1 0
56153 1 1
57154 1 6
58155 1 0
60156 1 0
61157 1 0
64158 1 0
64159 1 0
64160 1 0
65161 1 0
66162 1 0
69163 1 0
70164 1 6
71165 1 0
71166 1 0
73167 1 0
74168 1 0
76169 1 0
77170 1 0
78171 1 0
79172 1 0
83173 1 0
84174 1 6
85175 1 0
88176 1 0
89177 1 6
90178 1 0
90179 1 0
91180 1 1
92181 1 0
92182 1 0
92183 1 0
93184 1 0
93185 1 0
93186 1 0
96187 1 0
97188 1 1
98189 1 1
99190 1 0
100191 1 1
101192 1 0
101193 1 0
101194 1 0
102195 1 0
102196 1 0
102197 1 0
106198 1 6
107199 1 0
107200 1 0
107201 1 0
M END
3D SDF for NP0003775 (RP-1776)
Mrv1652307012117483D
201207 0 0 0 0 999 V2000
10.5988 -0.3012 4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6531 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2586 0.0289 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0160 1.2325 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1020 1.5073 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8362 2.6699 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 3.5377 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3852 3.2814 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6279 2.1227 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 2.0426 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 1.3850 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 1.4287 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 2.1088 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 0.7348 -0.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.7992 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5918 1.0808 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 0.1878 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 2.2364 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 3.2142 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9557 2.7724 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 4.5860 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8471 -0.6784 5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8419 -0.4026 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4539 0.8212 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6984 2.8707 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0420 4.4539 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1464 4.0110 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4535 2.6248 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1670 0.8450 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.1754 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 1.4934 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 2.3725 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 3.2460 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 3.0059 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 3.4158 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7424 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.9442 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.7152 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9667 6.0432 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5906 5.5741 -4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3444 4.3660 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5114 -3.0630 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -5.1386 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -4.7895 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4218 -6.4955 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2561 -5.9586 -3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9172 -0.8045 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 -1.2631 -3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4641 -3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
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7 8 1 0 0 0 0
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100101 1 0 0 0 0
100102 1 0 0 0 0
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103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
9 4 1 0 0 0 0
106 15 1 0 0 0 0
45 40 1 0 0 0 0
52 48 1 0 0 0 0
66 59 1 0 0 0 0
80 72 1 0 0 0 0
80 75 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
2111 1 0 0 0 0
3112 1 0 0 0 0
5113 1 0 0 0 0
6114 1 0 0 0 0
7115 1 0 0 0 0
8116 1 0 0 0 0
10117 1 0 0 0 0
11118 1 0 0 0 0
14119 1 0 0 0 0
15120 1 6 0 0 0
18121 1 0 0 0 0
19122 1 6 0 0 0
20123 1 0 0 0 0
20124 1 0 0 0 0
20125 1 0 0 0 0
23126 1 0 0 0 0
24127 1 6 0 0 0
25128 1 6 0 0 0
26129 1 0 0 0 0
26130 1 0 0 0 0
26131 1 0 0 0 0
29132 1 0 0 0 0
32133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
36136 1 0 0 0 0
37137 1 6 0 0 0
38138 1 6 0 0 0
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41140 1 0 0 0 0
42141 1 0 0 0 0
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44143 1 0 0 0 0
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50147 1 0 0 0 0
50148 1 0 0 0 0
51149 1 0 0 0 0
51150 1 0 0 0 0
52151 1 6 0 0 0
55152 1 0 0 0 0
56153 1 1 0 0 0
57154 1 6 0 0 0
58155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 6 0 0 0
71165 1 0 0 0 0
71166 1 0 0 0 0
73167 1 0 0 0 0
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78171 1 0 0 0 0
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101194 1 0 0 0 0
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102196 1 0 0 0 0
102197 1 0 0 0 0
106198 1 6 0 0 0
107199 1 0 0 0 0
107200 1 0 0 0 0
107201 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003775
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2\C([H])=C(\[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H94N12O20/c1-10-19-43-20-14-15-21-44(43)29-32-54(88)81-57-42(8)107-75(105)60(61(90)39(4)5)85-65(94)51(34-38(2)3)80-71(100)72(101)86-66(95)52(35-47-36-76-50-25-17-16-24-49(47)50)79-70(99)58(62(91)46-27-30-48(106-9)31-28-46)84-67(96)53-26-18-33-87(53)73(102)59(63(92)45-22-12-11-13-23-45)82-55(89)37-77-68(97)56(40(6)74(103)104)83-64(93)41(7)78-69(57)98/h10-17,19-25,27-32,36,38-42,51-53,56-63,72,76,90-92,101H,18,26,33-35,37H2,1-9H3,(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,88)(H,82,89)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,103,104)/b19-10-,32-29+/t40-,41-,42+,51-,52-,53+,56-,57+,58+,59-,60+,61-,62+,63-,72-/m1/s1
> <INCHI_KEY>
VSYRHTLTZHXGJQ-JRZMZIPPSA-N
> <FORMULA>
C75H94N12O20
> <MOLECULAR_WEIGHT>
1483.641
> <EXACT_MASS>
1482.670733475
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
155.34278570163497
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(3S,6R,9R,12R,15S,18S,19S,22R,25R,31R,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxy-2-methylpropyl]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-19-[(2E)-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-enamido]-tetratriacontahydro-1H-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]propanoic acid
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
0.7227702809999996
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.842590027492584
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9034772943399387
> <JCHEM_PKA_STRONGEST_BASIC>
-4.225927155772282
> <JCHEM_POLAR_SURFACE_AREA>
480.84999999999997
> <JCHEM_REFRACTIVITY>
384.1243999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S,6R,9R,12R,15S,18S,19S,22R,25R,31R,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxy-2-methylpropyl]-6-(1H-indol-3-ylmethyl)-18,22-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-19-[(2E)-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-enamido]-tetracosahydropyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003775 (RP-1776)
RDKit 3D
201207 0 0 0 0 0 0 0 0999 V2000
10.5988 -0.3012 4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6531 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2586 0.0289 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0160 1.2325 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1020 1.5073 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8362 2.6699 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 3.5377 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3852 3.2814 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6279 2.1227 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 2.0426 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 1.3850 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 1.4287 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 2.1088 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 0.7348 -0.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.7992 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5918 1.0808 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 0.1878 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 2.2364 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 3.2142 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9557 2.7724 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2685 2.3725 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 3.2460 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 3.0059 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 3.4158 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7424 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.9442 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.7152 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 5.6926 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 6.0432 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 4.3161 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 5.5741 -4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3444 4.3660 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
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107201 1 0
M END
PDB for NP0003775 (RP-1776)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 10.599 -0.301 4.463 0.00 0.00 C+0 HETATM 2 C UNK 0 10.059 -0.653 3.142 0.00 0.00 C+0 HETATM 3 C UNK 0 10.259 0.029 2.084 0.00 0.00 C+0 HETATM 4 C UNK 0 11.016 1.232 1.905 0.00 0.00 C+0 HETATM 5 C UNK 0 12.102 1.507 2.705 0.00 0.00 C+0 HETATM 6 C UNK 0 12.836 2.670 2.527 0.00 0.00 C+0 HETATM 7 C UNK 0 12.467 3.538 1.543 0.00 0.00 C+0 HETATM 8 C UNK 0 11.385 3.281 0.735 0.00 0.00 C+0 HETATM 9 C UNK 0 10.628 2.123 0.896 0.00 0.00 C+0 HETATM 10 C UNK 0 9.423 2.043 0.116 0.00 0.00 C+0 HETATM 11 C UNK 0 8.318 1.385 0.367 0.00 0.00 C+0 HETATM 12 C UNK 0 7.202 1.429 -0.566 0.00 0.00 C+0 HETATM 13 O UNK 0 7.319 2.109 -1.611 0.00 0.00 O+0 HETATM 14 N UNK 0 5.991 0.735 -0.342 0.00 0.00 N+0 HETATM 15 C UNK 0 4.897 0.799 -1.289 0.00 0.00 C+0 HETATM 16 C UNK 0 3.592 1.081 -0.675 0.00 0.00 C+0 HETATM 17 O UNK 0 2.680 0.188 -0.812 0.00 0.00 O+0 HETATM 18 N UNK 0 3.251 2.236 0.049 0.00 0.00 N+0 HETATM 19 C UNK 0 4.235 3.214 0.360 0.00 0.00 C+0 HETATM 20 C UNK 0 4.956 2.772 1.642 0.00 0.00 C+0 HETATM 21 C UNK 0 3.739 4.586 0.547 0.00 0.00 C+0 HETATM 22 O UNK 0 4.460 5.321 1.319 0.00 0.00 O+0 HETATM 23 N UNK 0 2.572 5.137 -0.041 0.00 0.00 N+0 HETATM 24 C UNK 0 1.946 4.673 -1.256 0.00 0.00 C+0 HETATM 25 C UNK 0 2.357 5.696 -2.326 0.00 0.00 C+0 HETATM 26 C UNK 0 1.812 5.388 -3.679 0.00 0.00 C+0 HETATM 27 C UNK 0 1.972 7.065 -1.910 0.00 0.00 C+0 HETATM 28 O UNK 0 2.839 7.974 -1.794 0.00 0.00 O+0 HETATM 29 O UNK 0 0.631 7.386 -1.635 0.00 0.00 O+0 HETATM 30 C UNK 0 0.479 4.629 -1.210 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.113 4.885 -2.318 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.364 4.346 -0.131 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.409 4.937 1.165 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.716 4.824 1.857 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.627 5.087 3.116 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.953 4.486 1.338 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.692 5.072 0.258 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.471 6.555 0.080 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.166 6.908 -0.217 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.052 7.392 1.140 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.682 6.930 2.271 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.215 7.799 3.211 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.119 9.160 3.025 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.492 9.645 1.900 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.965 8.763 0.971 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.157 4.831 0.330 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.910 5.809 -0.029 0.00 0.00 O+0 HETATM 48 N UNK 0 -5.785 3.637 0.753 0.00 0.00 N+0 HETATM 49 C UNK 0 -6.939 3.456 1.608 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.028 1.978 1.914 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.583 1.539 1.627 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.352 2.292 0.349 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.207 1.761 -0.726 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.258 2.463 -0.989 0.00 0.00 O+0 HETATM 55 N UNK 0 -6.025 0.610 -1.489 0.00 0.00 N+0 HETATM 56 C UNK 0 -5.794 -0.747 -1.047 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.433 -1.681 -2.103 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.257 -2.997 -1.760 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.895 -1.380 -2.003 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.555 -1.835 -0.856 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.899 -1.606 -0.674 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.583 -0.920 -1.645 0.00 0.00 C+0 HETATM 63 O UNK 0 -11.934 -0.673 -1.493 0.00 0.00 O+0 HETATM 64 C UNK 0 -12.695 -1.077 -0.394 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.942 -0.466 -2.781 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.579 -0.700 -2.961 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.345 -1.036 -0.889 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.644 -0.765 -1.931 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.707 -1.554 0.246 0.00 0.00 N+0 HETATM 70 C UNK 0 -4.011 -2.760 0.980 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.883 -2.504 2.174 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.153 -3.773 2.887 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.653 -4.173 4.125 0.00 0.00 C+0 HETATM 74 N UNK 0 -5.165 -5.380 4.422 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.973 -5.802 3.458 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.722 -6.937 3.287 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.496 -7.134 2.167 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.520 -6.160 1.182 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.764 -5.023 1.363 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.983 -4.818 2.489 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.776 -3.447 1.428 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.436 -3.348 2.634 0.00 0.00 O+0 HETATM 83 N UNK 0 -1.939 -4.223 0.562 0.00 0.00 N+0 HETATM 84 C UNK 0 -1.537 -3.782 -0.764 0.00 0.00 C+0 HETATM 85 O UNK 0 -1.452 -4.872 -1.590 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.285 -2.987 -0.705 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.408 -1.728 -0.927 0.00 0.00 O+0 HETATM 88 N UNK 0 1.001 -3.473 -0.431 0.00 0.00 N+0 HETATM 89 C UNK 0 1.736 -4.487 -1.185 0.00 0.00 C+0 HETATM 90 C UNK 0 2.490 -5.407 -0.293 0.00 0.00 C+0 HETATM 91 C UNK 0 1.573 -6.189 0.652 0.00 0.00 C+0 HETATM 92 C UNK 0 2.514 -7.052 1.497 0.00 0.00 C+0 HETATM 93 C UNK 0 0.704 -7.098 -0.209 0.00 0.00 C+0 HETATM 94 C UNK 0 2.481 -3.865 -2.285 0.00 0.00 C+0 HETATM 95 O UNK 0 1.692 -3.253 -3.123 0.00 0.00 O+0 HETATM 96 N UNK 0 3.823 -3.801 -2.597 0.00 0.00 N+0 HETATM 97 C UNK 0 4.992 -3.905 -1.763 0.00 0.00 C+0 HETATM 98 C UNK 0 6.281 -4.104 -2.540 0.00 0.00 C+0 HETATM 99 O UNK 0 6.488 -3.103 -3.476 0.00 0.00 O+0 HETATM 100 C UNK 0 6.369 -5.444 -3.184 0.00 0.00 C+0 HETATM 101 C UNK 0 7.683 -5.605 -3.954 0.00 0.00 C+0 HETATM 102 C UNK 0 5.225 -5.863 -4.043 0.00 0.00 C+0 HETATM 103 C UNK 0 5.086 -2.801 -0.772 0.00 0.00 C+0 HETATM 104 O UNK 0 5.677 -3.076 0.319 0.00 0.00 O+0 HETATM 105 O UNK 0 4.565 -1.580 -1.034 0.00 0.00 O+0 HETATM 106 C UNK 0 4.894 -0.599 -1.953 0.00 0.00 C+0 HETATM 107 C UNK 0 3.957 -0.573 -3.146 0.00 0.00 C+0 HETATM 108 H UNK 0 11.531 -0.813 4.697 0.00 0.00 H+0 HETATM 109 H UNK 0 10.598 0.783 4.678 0.00 0.00 H+0 HETATM 110 H UNK 0 9.847 -0.678 5.268 0.00 0.00 H+0 HETATM 111 H UNK 0 9.433 -1.581 3.062 0.00 0.00 H+0 HETATM 112 H UNK 0 9.842 -0.403 1.141 0.00 0.00 H+0 HETATM 113 H UNK 0 12.454 0.821 3.462 0.00 0.00 H+0 HETATM 114 H UNK 0 13.698 2.871 3.176 0.00 0.00 H+0 HETATM 115 H UNK 0 13.042 4.454 1.398 0.00 0.00 H+0 HETATM 116 H UNK 0 11.146 4.011 -0.026 0.00 0.00 H+0 HETATM 117 H UNK 0 9.454 2.625 -0.851 0.00 0.00 H+0 HETATM 118 H UNK 0 8.167 0.845 1.268 0.00 0.00 H+0 HETATM 119 H UNK 0 5.914 0.175 0.528 0.00 0.00 H+0 HETATM 120 H UNK 0 5.141 1.493 -2.105 0.00 0.00 H+0 HETATM 121 H UNK 0 2.268 2.373 0.362 0.00 0.00 H+0 HETATM 122 H UNK 0 4.956 3.246 -0.502 0.00 0.00 H+0 HETATM 123 H UNK 0 6.030 3.006 1.565 0.00 0.00 H+0 HETATM 124 H UNK 0 4.586 3.416 2.494 0.00 0.00 H+0 HETATM 125 H UNK 0 4.724 1.742 1.921 0.00 0.00 H+0 HETATM 126 H UNK 0 2.138 5.944 0.443 0.00 0.00 H+0 HETATM 127 H UNK 0 2.383 3.715 -1.611 0.00 0.00 H+0 HETATM 128 H UNK 0 3.478 5.693 -2.429 0.00 0.00 H+0 HETATM 129 H UNK 0 0.967 6.043 -3.999 0.00 0.00 H+0 HETATM 130 H UNK 0 1.549 4.316 -3.821 0.00 0.00 H+0 HETATM 131 H UNK 0 2.591 5.574 -4.486 0.00 0.00 H+0 HETATM 132 H UNK 0 0.176 8.042 -2.251 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.093 3.574 -0.277 0.00 0.00 H+0 HETATM 134 H UNK 0 0.344 4.366 1.790 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.077 5.984 1.239 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.447 3.663 1.813 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.396 4.587 -0.732 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.056 6.814 -0.857 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.815 7.577 0.419 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.773 5.878 2.462 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.695 7.357 4.073 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.552 9.811 3.790 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.438 10.719 1.790 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.484 9.203 0.108 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.883 3.961 2.589 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.870 3.838 1.137 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.733 1.518 1.220 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.309 1.745 2.941 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.580 0.462 1.569 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.943 1.905 2.458 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.289 2.298 0.038 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.054 0.719 -2.561 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.370 -0.974 -0.140 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.021 -1.416 -3.076 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.101 -3.591 -2.527 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.045 -2.374 -0.072 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.428 -1.942 0.194 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.582 -0.294 0.400 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.450 -2.079 -0.007 0.00 0.00 H+0 HETATM 160 H UNK 0 -13.773 -1.012 -0.714 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.502 0.077 -3.538 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.091 -0.347 -3.842 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.882 -0.989 0.619 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.573 -3.497 0.351 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.890 -2.102 1.901 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.396 -1.774 2.886 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.979 -3.648 4.783 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.965 -5.919 5.285 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.723 -7.728 4.050 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.075 -8.043 2.065 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.127 -6.306 0.296 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.804 -4.285 0.583 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.583 -5.152 0.887 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.353 -3.136 -1.169 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.124 -5.540 -1.344 0.00 0.00 H+0 HETATM 176 H UNK 0 1.511 -3.063 0.408 0.00 0.00 H+0 HETATM 177 H UNK 0 0.889 -5.139 -1.607 0.00 0.00 H+0 HETATM 178 H UNK 0 3.197 -4.790 0.305 0.00 0.00 H+0 HETATM 179 H UNK 0 2.993 -6.177 -0.894 0.00 0.00 H+0 HETATM 180 H UNK 0 0.996 -5.568 1.325 0.00 0.00 H+0 HETATM 181 H UNK 0 3.422 -6.495 1.799 0.00 0.00 H+0 HETATM 182 H UNK 0 2.848 -7.938 0.919 0.00 0.00 H+0 HETATM 183 H UNK 0 2.010 -7.407 2.414 0.00 0.00 H+0 HETATM 184 H UNK 0 1.097 -7.126 -1.244 0.00 0.00 H+0 HETATM 185 H UNK 0 0.839 -8.138 0.214 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.361 -6.901 -0.140 0.00 0.00 H+0 HETATM 187 H UNK 0 4.071 -3.626 -3.636 0.00 0.00 H+0 HETATM 188 H UNK 0 4.932 -4.893 -1.183 0.00 0.00 H+0 HETATM 189 H UNK 0 7.133 -4.066 -1.772 0.00 0.00 H+0 HETATM 190 H UNK 0 6.351 -3.388 -4.397 0.00 0.00 H+0 HETATM 191 H UNK 0 6.448 -6.247 -2.381 0.00 0.00 H+0 HETATM 192 H UNK 0 8.501 -5.326 -3.264 0.00 0.00 H+0 HETATM 193 H UNK 0 7.791 -6.689 -4.149 0.00 0.00 H+0 HETATM 194 H UNK 0 7.687 -5.079 -4.907 0.00 0.00 H+0 HETATM 195 H UNK 0 4.256 -5.959 -3.518 0.00 0.00 H+0 HETATM 196 H UNK 0 5.424 -6.926 -4.407 0.00 0.00 H+0 HETATM 197 H UNK 0 5.074 -5.269 -4.961 0.00 0.00 H+0 HETATM 198 H UNK 0 5.917 -0.676 -2.387 0.00 0.00 H+0 HETATM 199 H UNK 0 2.917 -0.805 -2.903 0.00 0.00 H+0 HETATM 200 H UNK 0 4.345 -1.263 -3.946 0.00 0.00 H+0 HETATM 201 H UNK 0 4.014 0.464 -3.575 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 111 CONECT 3 2 4 112 CONECT 4 3 5 9 CONECT 5 4 6 113 CONECT 6 5 7 114 CONECT 7 6 8 115 CONECT 8 7 9 116 CONECT 9 8 10 4 CONECT 10 9 11 117 CONECT 11 10 12 118 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 119 CONECT 15 14 16 106 120 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 121 CONECT 19 18 20 21 122 CONECT 20 19 123 124 125 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 126 CONECT 24 23 25 30 127 CONECT 25 24 26 27 128 CONECT 26 25 129 130 131 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 132 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 133 CONECT 33 32 34 134 135 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 136 CONECT 37 36 38 46 137 CONECT 38 37 39 40 138 CONECT 39 38 139 CONECT 40 38 41 45 CONECT 41 40 42 140 CONECT 42 41 43 141 CONECT 43 42 44 142 CONECT 44 43 45 143 CONECT 45 44 40 144 CONECT 46 37 47 48 CONECT 47 46 CONECT 48 46 49 52 CONECT 49 48 50 145 146 CONECT 50 49 51 147 148 CONECT 51 50 52 149 150 CONECT 52 51 53 48 151 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 152 CONECT 56 55 57 67 153 CONECT 57 56 58 59 154 CONECT 58 57 155 CONECT 59 57 60 66 CONECT 60 59 61 156 CONECT 61 60 62 157 CONECT 62 61 63 65 CONECT 63 62 64 CONECT 64 63 158 159 160 CONECT 65 62 66 161 CONECT 66 65 59 162 CONECT 67 56 68 69 CONECT 68 67 CONECT 69 67 70 163 CONECT 70 69 71 81 164 CONECT 71 70 72 165 166 CONECT 72 71 73 80 CONECT 73 72 74 167 CONECT 74 73 75 168 CONECT 75 74 76 80 CONECT 76 75 77 169 CONECT 77 76 78 170 CONECT 78 77 79 171 CONECT 79 78 80 172 CONECT 80 79 72 75 CONECT 81 70 82 83 CONECT 82 81 CONECT 83 81 84 173 CONECT 84 83 85 86 174 CONECT 85 84 175 CONECT 86 84 87 88 CONECT 87 86 CONECT 88 86 89 176 CONECT 89 88 90 94 177 CONECT 90 89 91 178 179 CONECT 91 90 92 93 180 CONECT 92 91 181 182 183 CONECT 93 91 184 185 186 CONECT 94 89 95 96 CONECT 95 94 CONECT 96 94 97 187 CONECT 97 96 98 103 188 CONECT 98 97 99 100 189 CONECT 99 98 190 CONECT 100 98 101 102 191 CONECT 101 100 192 193 194 CONECT 102 100 195 196 197 CONECT 103 97 104 105 CONECT 104 103 CONECT 105 103 106 CONECT 106 105 107 15 198 CONECT 107 106 199 200 201 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 2 CONECT 112 3 CONECT 113 5 CONECT 114 6 CONECT 115 7 CONECT 116 8 CONECT 117 10 CONECT 118 11 CONECT 119 14 CONECT 120 15 CONECT 121 18 CONECT 122 19 CONECT 123 20 CONECT 124 20 CONECT 125 20 CONECT 126 23 CONECT 127 24 CONECT 128 25 CONECT 129 26 CONECT 130 26 CONECT 131 26 CONECT 132 29 CONECT 133 32 CONECT 134 33 CONECT 135 33 CONECT 136 36 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 41 CONECT 141 42 CONECT 142 43 CONECT 143 44 CONECT 144 45 CONECT 145 49 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 51 CONECT 150 51 CONECT 151 52 CONECT 152 55 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 60 CONECT 157 61 CONECT 158 64 CONECT 159 64 CONECT 160 64 CONECT 161 65 CONECT 162 66 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 71 CONECT 167 73 CONECT 168 74 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 79 CONECT 173 83 CONECT 174 84 CONECT 175 85 CONECT 176 88 CONECT 177 89 CONECT 178 90 CONECT 179 90 CONECT 180 91 CONECT 181 92 CONECT 182 92 CONECT 183 92 CONECT 184 93 CONECT 185 93 CONECT 186 93 CONECT 187 96 CONECT 188 97 CONECT 189 98 CONECT 190 99 CONECT 191 100 CONECT 192 101 CONECT 193 101 CONECT 194 101 CONECT 195 102 CONECT 196 102 CONECT 197 102 CONECT 198 106 CONECT 199 107 CONECT 200 107 CONECT 201 107 MASTER 0 0 0 0 0 0 0 0 201 0 414 0 END SMILES for NP0003775 (RP-1776)[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2\C([H])=C(\[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003775 (RP-1776)InChI=1S/C75H94N12O20/c1-10-19-43-20-14-15-21-44(43)29-32-54(88)81-57-42(8)107-75(105)60(61(90)39(4)5)85-65(94)51(34-38(2)3)80-71(100)72(101)86-66(95)52(35-47-36-76-50-25-17-16-24-49(47)50)79-70(99)58(62(91)46-27-30-48(106-9)31-28-46)84-67(96)53-26-18-33-87(53)73(102)59(63(92)45-22-12-11-13-23-45)82-55(89)37-77-68(97)56(40(6)74(103)104)83-64(93)41(7)78-69(57)98/h10-17,19-25,27-32,36,38-42,51-53,56-63,72,76,90-92,101H,18,26,33-35,37H2,1-9H3,(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,88)(H,82,89)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,103,104)/b19-10-,32-29+/t40-,41-,42+,51-,52-,53+,56-,57+,58+,59-,60+,61-,62+,63-,72-/m1/s1 3D Structure for NP0003775 (RP-1776) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H94N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1483.6410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1482.67073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(3S,6R,9R,12R,15S,18S,19S,22R,25R,31R,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxy-2-methylpropyl]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-19-[(2E)-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-enamido]-tetratriacontahydro-1H-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(3S,6R,9R,12R,15S,18S,19S,22R,25R,31R,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxy-2-methylpropyl]-6-(1H-indol-3-ylmethyl)-18,22-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-19-[(2E)-3-{2-[(1Z)-prop-1-en-1-yl]phenyl}prop-2-enamido]-tetracosahydropyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=C(C=C1)C(O)C1NC(=O)C2CCCN2C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)\C=C\C2=CC=CC=C2\C=C/C)C(C)OC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(O)C(C)C)C(C)C(O)=O)C(O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H94N12O20/c1-10-19-43-20-14-15-21-44(43)29-32-54(88)81-57-42(8)107-75(105)60(61(90)39(4)5)85-65(94)51(34-38(2)3)80-71(100)72(101)86-66(95)52(35-47-36-76-50-25-17-16-24-49(47)50)79-70(99)58(62(91)46-27-30-48(106-9)31-28-46)84-67(96)53-26-18-33-87(53)73(102)59(63(92)45-22-12-11-13-23-45)82-55(89)37-77-68(97)56(40(6)74(103)104)83-64(93)41(7)78-69(57)98/h10-17,19-25,27-32,36,38-42,51-53,56-63,72,76,90-92,101H,18,26,33-35,37H2,1-9H3,(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,88)(H,82,89)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,103,104)/b19-10-,32-29+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSYRHTLTZHXGJQ-JRZMZIPPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003971 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17326290 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16197876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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