Showing NP-Card for Cadaside A (NP0019216)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:47:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019216 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cadaside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cadaside A is found in bacterium. Based on a literature review very few articles have been published on Cadaside A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019216 (Cadaside A)
Mrv1652307042107443D
209211 0 0 0 0 999 V2000
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86189 1 0 0 0 0
86190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
90193 1 0 0 0 0
93194 1 0 0 0 0
94195 1 1 0 0 0
95196 1 0 0 0 0
95197 1 0 0 0 0
96198 1 6 0 0 0
97199 1 0 0 0 0
100200 1 0 0 0 0
104201 1 0 0 0 0
104202 1 0 0 0 0
104203 1 0 0 0 0
105204 1 0 0 0 0
105205 1 0 0 0 0
109206 1 1 0 0 0
110207 1 0 0 0 0
110208 1 0 0 0 0
110209 1 0 0 0 0
M END
3D MOL for NP0019216 (Cadaside A)
RDKit 3D
209211 0 0 0 0 0 0 0 0999 V2000
-1.8053 1.4015 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.5194 5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 0.9706 5.4649 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7945 1.0168 6.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.0291 4.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 0.3895 4.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0514 -0.5753 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 -0.1807 2.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4113 -1.1465 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0728 -0.9063 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2744 0.2858 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0546 0.0875 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8772 1.6167 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3346 2.6273 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7858 2.3034 -2.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3356 3.3367 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.4838 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 1.4866 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7312 3.7151 -2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 4.0531 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 3.2636 -3.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 3.6408 -3.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 2.1491 -4.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.4537 -5.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5738 1.1056 -6.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 0.4040 -7.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 1.1664 -8.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 0.6270 -9.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 2.3767 -7.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 0.3263 -4.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 0.1031 -3.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -0.5277 -4.8517 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -1.6478 -4.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6625 -2.8729 -4.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.1222 -3.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -4.5505 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -5.7683 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 -6.5964 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 -7.8255 -2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 -6.1660 -3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 -4.9447 -4.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.8272 -4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 -1.5958 -5.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -2.2734 -3.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -2.4706 -3.5864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4727 -3.7142 -3.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -3.9097 -3.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 -4.6605 -2.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -4.9064 -0.7588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2988 -5.6931 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0098 -5.0113 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -6.4878 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -5.7849 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -3.9057 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -3.9561 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 -2.8891 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -1.6472 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4156 -1.6164 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -1.9540 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.7146 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.5047 3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -0.4033 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 0.6132 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -0.0533 1.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 0.2873 3.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0585 1.0561 3.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7319 2.2430 3.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 0.2844 4.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -0.7263 5.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 0.5358 4.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -0.8120 3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -1.9411 3.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -0.6504 4.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6738 -1.6348 5.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 -0.9219 6.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2100 0.5095 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 0.5879 4.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6517 0.8516 3.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4275 -0.1356 3.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 2.0791 3.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 3.2826 3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5516 4.3291 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6714 4.8412 2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 4.7741 1.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 3.9189 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2760 3.1328 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 2.2397 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5975 1.4712 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 1.5413 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 0.6047 -3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 4.7450 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 5.9669 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 4.3419 -1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 3.6390 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7042 4.0852 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 5.5342 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3335 5.9314 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 5.8548 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 5.6192 2.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 6.4426 2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 3.7981 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 4.8965 -2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 2.9585 -2.1127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 3.5528 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 1.5683 -2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 1.1944 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 2.1089 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 -0.0903 -3.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -1.2669 -3.3316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9922 -1.5192 -4.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.5580 7.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 0.9211 6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 2.4185 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -0.5113 6.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 0.5083 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 1.9621 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 1.1565 7.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 0.0779 7.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 1.8439 6.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -0.2010 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -1.0112 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 0.3140 5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 1.4137 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1215 -1.6098 3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6150 0.8361 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4004 -2.1919 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5794 -1.8383 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2875 2.0112 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0741 3.6316 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4464 2.5065 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0565 1.3276 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6296 3.3307 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3183 3.0078 -3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4248 4.2989 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4278 4.4735 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 3.9868 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2389 5.1412 -2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8096 1.7458 -4.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 2.1559 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 0.4903 -6.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 2.0773 -6.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5611 0.3856 -8.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -0.6434 -7.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 2.7052 -7.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.4071 -5.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -1.5221 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 -2.6141 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 -3.0014 -5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -3.9567 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 -6.1688 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -7.8836 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -6.7954 -4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -4.6615 -5.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -2.4511 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 -2.4586 -4.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -5.5672 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 -5.8118 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 -6.5076 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 -5.8023 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -4.4375 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 -4.4658 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -7.1461 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -7.2584 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -4.9861 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -6.5263 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -5.4802 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -3.0180 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 -1.6373 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 -0.5406 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 -2.1777 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -3.2708 3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 0.0253 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 1.0550 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 1.4702 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.0727 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 1.5072 4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5542 -1.9273 4.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 -2.5433 5.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3869 -1.0829 7.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -1.2163 7.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 1.1063 6.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2098 0.9586 6.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 1.4858 4.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6252 2.0761 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 3.1589 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3011 3.6979 4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 5.8029 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6276 3.1315 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0033 3.8208 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7794 2.4554 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 1.5127 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0138 2.8416 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -0.3826 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 4.5725 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 2.5619 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 3.8911 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 3.4838 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 6.1517 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 6.5875 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 5.9276 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 2.8063 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 3.6362 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 4.5036 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 0.8439 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 1.4812 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -1.3298 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -0.5169 -4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 -1.9928 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 -2.0100 -5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 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 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
40 41 2 0
33 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
49 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
57 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
68 70 1 0
65 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
85 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 1 0
98 99 2 0
98100 1 0
94101 1 0
101102 2 0
101103 1 0
103104 1 0
103105 1 0
105106 1 0
106107 2 0
106108 1 0
108109 1 0
109110 1 0
41 35 1 0
109 45 1 0
77 73 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
2115 1 0
3116 1 6
4117 1 0
4118 1 0
4119 1 0
5120 1 0
5121 1 0
6122 1 0
6123 1 0
7124 1 0
8125 1 0
9126 1 0
10127 1 0
13128 1 0
14129 1 0
14130 1 0
15131 1 6
16132 1 0
16133 1 0
16134 1 0
19135 1 0
20136 1 0
20137 1 0
23138 1 0
24139 1 6
25140 1 0
25141 1 0
26142 1 0
26143 1 0
29144 1 0
32145 1 0
33146 1 1
34147 1 0
34148 1 0
36149 1 0
37150 1 0
39151 1 0
40152 1 0
41153 1 0
44154 1 0
45155 1 6
48156 1 0
49157 1 6
50158 1 6
51159 1 0
51160 1 0
51161 1 0
52162 1 0
52163 1 0
53164 1 0
53165 1 0
53166 1 0
56167 1 0
57168 1 6
58169 1 0
58170 1 0
61171 1 0
64172 1 0
65173 1 6
66174 1 1
67175 1 0
70176 1 0
74177 1 0
74178 1 0
75179 1 0
75180 1 0
76181 1 0
76182 1 0
77183 1 1
80184 1 0
81185 1 0
81186 1 0
84187 1 0
85188 1 1
86189 1 0
86190 1 0
87191 1 0
87192 1 0
90193 1 0
93194 1 0
94195 1 1
95196 1 0
95197 1 0
96198 1 6
97199 1 0
100200 1 0
104201 1 0
104202 1 0
104203 1 0
105204 1 0
105205 1 0
109206 1 1
110207 1 0
110208 1 0
110209 1 0
M END
3D SDF for NP0019216 (Cadaside A)
Mrv1652307042107443D
209211 0 0 0 0 999 V2000
-1.8053 1.4015 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.5194 5.5751 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0839 0.9706 5.4649 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7945 1.0168 6.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.0291 4.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2941 0.3895 4.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0514 -0.5753 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 -0.1807 2.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4113 -1.1465 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0728 -0.9063 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2744 0.2858 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0546 0.0875 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8772 1.6167 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3346 2.6273 -0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7858 2.3034 -2.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3356 3.3367 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.4838 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 1.4866 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7312 3.7151 -2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 4.0531 -2.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5105 3.2636 -3.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 3.6408 -3.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 2.1491 -4.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.4537 -5.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0615 0.2873 3.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0585 1.0561 3.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7319 2.2430 3.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6738 -1.6348 5.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1470 -0.9219 6.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2100 0.5095 6.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5867 0.5879 4.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.6714 4.8412 2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 4.7741 1.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 3.9189 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2760 3.1328 -0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5981 2.2397 -1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5975 1.4712 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 1.5413 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 0.6047 -3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 4.7450 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 5.9669 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 4.3419 -1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 3.6390 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7042 4.0852 0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6276 0.0253 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5691 1.4702 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5820 1.1063 6.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9443 1.4858 4.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9888 3.1589 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3011 3.6979 4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 5.8029 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6276 3.1315 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0033 3.8208 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7794 2.4554 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0138 2.8416 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2987 4.5725 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4352 3.8911 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 3.4838 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 6.1517 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 6.5875 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6883 0.8439 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 1.4812 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -1.3298 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -0.5169 -4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 -1.9928 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 -2.0100 -5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
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5120 1 0 0 0 0
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41153 1 0 0 0 0
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50158 1 6 0 0 0
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51160 1 0 0 0 0
51161 1 0 0 0 0
52162 1 0 0 0 0
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53164 1 0 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
56167 1 0 0 0 0
57168 1 6 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
61171 1 0 0 0 0
64172 1 0 0 0 0
65173 1 6 0 0 0
66174 1 1 0 0 0
67175 1 0 0 0 0
70176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
75179 1 0 0 0 0
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105205 1 0 0 0 0
109206 1 1 0 0 0
110207 1 0 0 0 0
110208 1 0 0 0 0
110209 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019216
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109)/b11-10+,17-13-/t34-,35+,36+,37+,40+,41+,42-,43-,44-,45-,46+,54+,55-,56-,57+/m0/s1
> <INCHI_KEY>
HKTPJHSXELPTFT-UBMKZYSCSA-N
> <FORMULA>
C69H99N13O28
> <MOLECULAR_WEIGHT>
1558.614
> <EXACT_MASS>
1557.6722496
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
209
> <JCHEM_AVERAGE_POLARIZABILITY>
153.0500137654025
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S)-1-{[(6R,9S,15R,16S,19R,22S,25S,30aS)-19-[(2R)-butan-2-yl]-25-[(R)-carboxy(hydroxy)methyl]-9-[(2R)-2-carboxy-2-hydroxyethyl]-6-(2-carboxyethyl)-22-(carboxymethyl)-11,15-dimethyl-1,4,7,10,13,17,20,23,26-nonaoxo-octacosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-16-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2R)-2-methyl-3-[(2Z,4E,8S)-8-methyldeca-2,4-dienamido]propanamido]acetamido}butanoic acid
> <ALOGPS_LOGP>
0.82
> <JCHEM_LOGP>
-5.744504766999997
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
3.358813376494246
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.925542317448092
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759628
> <JCHEM_POLAR_SURFACE_AREA>
634.2100000000002
> <JCHEM_REFRACTIVITY>
374.88200000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S)-1-{[(6R,9S,15R,16S,19R,22S,25S,30aS)-19-[(2R)-butan-2-yl]-25-[(R)-carboxy(hydroxy)methyl]-9-[(2R)-2-carboxy-2-hydroxyethyl]-6-(2-carboxyethyl)-22-(carboxymethyl)-11,15-dimethyl-1,4,7,10,13,17,20,23,26-nonaoxo-octadecahydro-2H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-16-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2R)-2-methyl-3-[(2Z,4E,8S)-8-methyldeca-2,4-dienamido]propanamido]acetamido}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019216 (Cadaside A)
RDKit 3D
209211 0 0 0 0 0 0 0 0999 V2000
-1.8053 1.4015 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.5194 5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 0.9706 5.4649 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7945 1.0168 6.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.0291 4.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 0.3895 4.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0514 -0.5753 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 -0.1807 2.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4113 -1.1465 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0728 -0.9063 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2744 0.2858 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0546 0.0875 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8772 1.6167 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3346 2.6273 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7858 2.3034 -2.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3356 3.3367 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.4838 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 1.4866 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7312 3.7151 -2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 4.0531 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 3.2636 -3.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 3.6408 -3.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 2.1491 -4.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.4537 -5.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5738 1.1056 -6.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 0.4040 -7.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 1.1664 -8.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 0.6270 -9.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 2.3767 -7.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 0.3263 -4.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 0.1031 -3.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -0.5277 -4.8517 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -1.6478 -4.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6625 -2.8729 -4.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.1222 -3.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -4.5505 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -5.7683 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 -6.5964 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 -7.8255 -2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 -6.1660 -3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 -4.9447 -4.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.8272 -4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 -1.5958 -5.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -2.2734 -3.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -2.4706 -3.5864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4727 -3.7142 -3.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -3.9097 -3.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 -4.6605 -2.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -4.9064 -0.7588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2988 -5.6931 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0098 -5.0113 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -6.4878 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -5.7849 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -3.9057 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -3.9561 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 -2.8891 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -1.6472 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4156 -1.6164 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -1.9540 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.7146 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.5047 3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -0.4033 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 0.6132 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -0.0533 1.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 0.2873 3.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0585 1.0561 3.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7319 2.2430 3.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 0.2844 4.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -0.7263 5.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 0.5358 4.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -0.8120 3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -1.9411 3.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -0.6504 4.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6738 -1.6348 5.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 -0.9219 6.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2100 0.5095 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 0.5879 4.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6517 0.8516 3.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4275 -0.1356 3.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 2.0791 3.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 3.2826 3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5516 4.3291 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6714 4.8412 2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 4.7741 1.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 3.9189 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2760 3.1328 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 2.2397 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5975 1.4712 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 1.5413 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 0.6047 -3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 4.7450 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 5.9669 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 4.3419 -1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 3.6390 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7042 4.0852 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 5.5342 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3335 5.9314 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 5.8548 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 5.6192 2.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 6.4426 2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 3.7981 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 4.8965 -2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 2.9585 -2.1127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 3.5528 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 1.5683 -2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 1.1944 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 2.1089 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 -0.0903 -3.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -1.2669 -3.3316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9922 -1.5192 -4.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.5580 7.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 0.9211 6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 2.4185 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -0.5113 6.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 0.5083 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 1.9621 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 1.1565 7.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 0.0779 7.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 1.8439 6.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -0.2010 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -1.0112 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 0.3140 5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 1.4137 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6150 0.8361 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4004 -2.1919 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5794 -1.8383 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2875 2.0112 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0741 3.6316 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4464 2.5065 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6296 3.3307 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3183 3.0078 -3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4248 4.2989 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3331 2.7052 -7.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.4071 -5.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -1.5221 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 -2.6141 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 -3.0014 -5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -3.9567 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 -6.1688 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -7.8836 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1165 -2.4511 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 -2.4586 -4.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -5.5672 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1554 -6.5076 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6276 0.0253 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 1.0550 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 1.4702 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.0727 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 1.5072 4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3869 -1.0829 7.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -1.2163 7.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 1.1063 6.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2098 0.9586 6.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 1.4858 4.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6252 2.0761 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 3.1589 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3011 3.6979 4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 5.8029 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6276 3.1315 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0033 3.8208 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7794 2.4554 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0138 2.8416 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4352 3.8911 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 3.4838 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 6.1517 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6967 -2.0100 -5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
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M END
PDB for NP0019216 (Cadaside A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.805 1.401 6.437 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.647 0.519 5.575 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.084 0.971 5.465 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.795 1.017 6.787 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.828 -0.029 4.598 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.294 0.390 4.472 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.051 -0.575 3.653 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.690 -0.181 2.535 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.411 -1.147 1.771 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.073 -0.906 0.700 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.274 0.286 0.007 0.00 0.00 C+0 HETATM 12 O UNK 0 -10.055 0.088 -1.069 0.00 0.00 O+0 HETATM 13 N UNK 0 -8.877 1.617 0.149 0.00 0.00 N+0 HETATM 14 C UNK 0 -9.335 2.627 -0.852 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.786 2.303 -2.200 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.336 3.337 -3.209 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.265 2.484 -2.213 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.615 1.487 -1.845 0.00 0.00 O+0 HETATM 19 N UNK 0 -6.731 3.715 -2.622 0.00 0.00 N+0 HETATM 20 C UNK 0 -5.363 4.053 -2.700 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.511 3.264 -3.589 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.283 3.641 -3.679 0.00 0.00 O+0 HETATM 23 N UNK 0 -4.855 2.149 -4.353 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.851 1.454 -5.210 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.574 1.106 -6.450 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.842 0.404 -7.531 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.677 1.166 -8.043 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.042 0.627 -9.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -2.267 2.377 -7.554 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.369 0.326 -4.385 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.841 0.103 -3.233 0.00 0.00 O+0 HETATM 32 N UNK 0 -2.373 -0.528 -4.852 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.897 -1.648 -4.021 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.663 -2.873 -4.524 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.379 -4.122 -3.865 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.128 -4.551 -2.775 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.823 -5.768 -2.212 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.805 -6.596 -2.675 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.551 -7.825 -2.056 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.074 -6.166 -3.747 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.375 -4.945 -4.315 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.475 -1.827 -4.286 0.00 0.00 C+0 HETATM 43 O UNK 0 0.033 -1.596 -5.438 0.00 0.00 O+0 HETATM 44 N UNK 0 0.460 -2.273 -3.294 0.00 0.00 N+0 HETATM 45 C UNK 0 1.836 -2.471 -3.586 0.00 0.00 C+0 HETATM 46 C UNK 0 2.473 -3.714 -3.115 0.00 0.00 C+0 HETATM 47 O UNK 0 3.542 -3.910 -3.861 0.00 0.00 O+0 HETATM 48 N UNK 0 2.239 -4.660 -2.154 0.00 0.00 N+0 HETATM 49 C UNK 0 2.466 -4.906 -0.759 0.00 0.00 C+0 HETATM 50 C UNK 0 1.299 -5.693 -0.145 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.010 -5.011 -0.162 0.00 0.00 C+0 HETATM 52 C UNK 0 1.664 -6.488 1.041 0.00 0.00 C+0 HETATM 53 C UNK 0 2.200 -5.785 2.229 0.00 0.00 C+0 HETATM 54 C UNK 0 3.065 -3.906 0.092 0.00 0.00 C+0 HETATM 55 O UNK 0 4.391 -3.956 0.109 0.00 0.00 O+0 HETATM 56 N UNK 0 2.558 -2.889 0.914 0.00 0.00 N+0 HETATM 57 C UNK 0 1.885 -1.647 0.693 0.00 0.00 C+0 HETATM 58 C UNK 0 0.416 -1.616 0.994 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.012 -1.954 2.334 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.237 -1.715 2.632 0.00 0.00 O+0 HETATM 61 O UNK 0 0.714 -2.505 3.348 0.00 0.00 O+0 HETATM 62 C UNK 0 2.618 -0.403 1.068 0.00 0.00 C+0 HETATM 63 O UNK 0 2.032 0.613 0.478 0.00 0.00 O+0 HETATM 64 N UNK 0 3.695 -0.053 1.825 0.00 0.00 N+0 HETATM 65 C UNK 0 4.061 0.287 3.168 0.00 0.00 C+0 HETATM 66 C UNK 0 3.059 1.056 3.997 0.00 0.00 C+0 HETATM 67 O UNK 0 2.732 2.243 3.340 0.00 0.00 O+0 HETATM 68 C UNK 0 1.931 0.284 4.504 0.00 0.00 C+0 HETATM 69 O UNK 0 2.196 -0.726 5.235 0.00 0.00 O+0 HETATM 70 O UNK 0 0.589 0.536 4.277 0.00 0.00 O+0 HETATM 71 C UNK 0 4.683 -0.812 3.948 0.00 0.00 C+0 HETATM 72 O UNK 0 4.144 -1.941 3.967 0.00 0.00 O+0 HETATM 73 N UNK 0 5.906 -0.650 4.707 0.00 0.00 N+0 HETATM 74 C UNK 0 6.674 -1.635 5.447 0.00 0.00 C+0 HETATM 75 C UNK 0 7.147 -0.922 6.670 0.00 0.00 C+0 HETATM 76 C UNK 0 7.210 0.509 6.241 0.00 0.00 C+0 HETATM 77 C UNK 0 6.587 0.588 4.856 0.00 0.00 C+0 HETATM 78 C UNK 0 7.652 0.852 3.855 0.00 0.00 C+0 HETATM 79 O UNK 0 8.428 -0.136 3.626 0.00 0.00 O+0 HETATM 80 N UNK 0 7.840 2.079 3.179 0.00 0.00 N+0 HETATM 81 C UNK 0 7.086 3.283 3.380 0.00 0.00 C+0 HETATM 82 C UNK 0 7.552 4.329 2.433 0.00 0.00 C+0 HETATM 83 O UNK 0 8.671 4.841 2.700 0.00 0.00 O+0 HETATM 84 N UNK 0 6.843 4.774 1.291 0.00 0.00 N+0 HETATM 85 C UNK 0 6.204 3.919 0.309 0.00 0.00 C+0 HETATM 86 C UNK 0 7.276 3.133 -0.473 0.00 0.00 C+0 HETATM 87 C UNK 0 6.598 2.240 -1.497 0.00 0.00 C+0 HETATM 88 C UNK 0 7.598 1.471 -2.256 0.00 0.00 C+0 HETATM 89 O UNK 0 8.833 1.541 -2.083 0.00 0.00 O+0 HETATM 90 O UNK 0 7.103 0.605 -3.239 0.00 0.00 O+0 HETATM 91 C UNK 0 5.413 4.745 -0.625 0.00 0.00 C+0 HETATM 92 O UNK 0 5.780 5.967 -0.766 0.00 0.00 O+0 HETATM 93 N UNK 0 4.296 4.342 -1.385 0.00 0.00 N+0 HETATM 94 C UNK 0 3.131 3.639 -0.897 0.00 0.00 C+0 HETATM 95 C UNK 0 2.704 4.085 0.478 0.00 0.00 C+0 HETATM 96 C UNK 0 2.361 5.534 0.517 0.00 0.00 C+0 HETATM 97 O UNK 0 1.333 5.931 -0.304 0.00 0.00 O+0 HETATM 98 C UNK 0 1.948 5.855 1.927 0.00 0.00 C+0 HETATM 99 O UNK 0 2.666 5.619 2.921 0.00 0.00 O+0 HETATM 100 O UNK 0 0.714 6.443 2.190 0.00 0.00 O+0 HETATM 101 C UNK 0 2.003 3.798 -1.848 0.00 0.00 C+0 HETATM 102 O UNK 0 2.041 4.896 -2.529 0.00 0.00 O+0 HETATM 103 N UNK 0 0.931 2.958 -2.113 0.00 0.00 N+0 HETATM 104 C UNK 0 -0.427 3.553 -1.976 0.00 0.00 C+0 HETATM 105 C UNK 0 0.965 1.568 -2.544 0.00 0.00 C+0 HETATM 106 C UNK 0 2.157 1.194 -3.345 0.00 0.00 C+0 HETATM 107 O UNK 0 3.007 2.109 -3.535 0.00 0.00 O+0 HETATM 108 O UNK 0 2.213 -0.090 -3.795 0.00 0.00 O+0 HETATM 109 C UNK 0 2.743 -1.267 -3.332 0.00 0.00 C+0 HETATM 110 C UNK 0 3.992 -1.519 -4.223 0.00 0.00 C+0 HETATM 111 H UNK 0 -2.189 1.558 7.461 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.807 0.921 6.576 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.655 2.418 6.000 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.600 -0.511 6.004 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.226 0.508 4.539 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.091 1.962 4.957 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.135 1.157 7.657 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.373 0.078 7.005 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.547 1.844 6.842 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.360 -0.201 3.620 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.864 -1.011 5.150 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.715 0.314 5.513 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.361 1.414 4.082 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.122 -1.610 3.918 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.615 0.836 2.290 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.400 -2.192 2.130 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.579 -1.838 0.247 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.287 2.011 0.876 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.074 3.632 -0.503 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.446 2.506 -0.902 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.056 1.328 -2.549 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.630 3.331 -4.059 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.318 3.008 -3.596 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.425 4.299 -2.686 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.428 4.473 -2.903 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.881 3.987 -1.664 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.239 5.141 -2.959 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.810 1.746 -4.381 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.996 2.156 -5.308 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.462 0.490 -6.162 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.948 2.077 -6.884 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.561 0.386 -8.422 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.611 -0.643 -7.362 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.333 2.705 -7.731 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.930 -0.407 -5.767 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.125 -1.522 -2.985 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.747 -2.614 -4.360 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.563 -3.001 -5.618 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.936 -3.957 -2.357 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.372 -6.169 -1.354 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.907 -7.884 -1.301 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.266 -6.795 -4.135 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.748 -4.662 -5.174 0.00 0.00 H+0 HETATM 154 H UNK 0 0.117 -2.451 -2.327 0.00 0.00 H+0 HETATM 155 H UNK 0 1.845 -2.459 -4.752 0.00 0.00 H+0 HETATM 156 H UNK 0 1.738 -5.567 -2.559 0.00 0.00 H+0 HETATM 157 H UNK 0 3.209 -5.812 -0.755 0.00 0.00 H+0 HETATM 158 H UNK 0 1.155 -6.508 -0.976 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.797 -5.802 -0.117 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.152 -4.438 -1.061 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.115 -4.466 0.796 0.00 0.00 H+0 HETATM 162 H UNK 0 0.816 -7.146 1.400 0.00 0.00 H+0 HETATM 163 H UNK 0 2.427 -7.258 0.699 0.00 0.00 H+0 HETATM 164 H UNK 0 1.540 -4.986 2.619 0.00 0.00 H+0 HETATM 165 H UNK 0 2.240 -6.526 3.090 0.00 0.00 H+0 HETATM 166 H UNK 0 3.250 -5.480 2.064 0.00 0.00 H+0 HETATM 167 H UNK 0 2.694 -3.018 1.988 0.00 0.00 H+0 HETATM 168 H UNK 0 1.809 -1.637 -0.481 0.00 0.00 H+0 HETATM 169 H UNK 0 0.117 -0.541 0.792 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.185 -2.178 0.257 0.00 0.00 H+0 HETATM 171 H UNK 0 0.321 -3.271 3.886 0.00 0.00 H+0 HETATM 172 H UNK 0 4.628 0.025 1.215 0.00 0.00 H+0 HETATM 173 H UNK 0 4.929 1.055 3.139 0.00 0.00 H+0 HETATM 174 H UNK 0 3.569 1.470 4.932 0.00 0.00 H+0 HETATM 175 H UNK 0 1.898 2.073 2.811 0.00 0.00 H+0 HETATM 176 H UNK 0 0.318 1.507 4.143 0.00 0.00 H+0 HETATM 177 H UNK 0 7.554 -1.927 4.825 0.00 0.00 H+0 HETATM 178 H UNK 0 6.077 -2.543 5.674 0.00 0.00 H+0 HETATM 179 H UNK 0 6.387 -1.083 7.469 0.00 0.00 H+0 HETATM 180 H UNK 0 8.174 -1.216 7.004 0.00 0.00 H+0 HETATM 181 H UNK 0 6.582 1.106 6.965 0.00 0.00 H+0 HETATM 182 H UNK 0 8.210 0.959 6.275 0.00 0.00 H+0 HETATM 183 H UNK 0 5.944 1.486 4.848 0.00 0.00 H+0 HETATM 184 H UNK 0 8.625 2.076 2.460 0.00 0.00 H+0 HETATM 185 H UNK 0 5.989 3.159 3.355 0.00 0.00 H+0 HETATM 186 H UNK 0 7.301 3.698 4.411 0.00 0.00 H+0 HETATM 187 H UNK 0 6.771 5.803 1.133 0.00 0.00 H+0 HETATM 188 H UNK 0 5.628 3.131 0.832 0.00 0.00 H+0 HETATM 189 H UNK 0 8.003 3.821 -0.954 0.00 0.00 H+0 HETATM 190 H UNK 0 7.779 2.455 0.250 0.00 0.00 H+0 HETATM 191 H UNK 0 5.984 1.513 -0.922 0.00 0.00 H+0 HETATM 192 H UNK 0 6.014 2.842 -2.207 0.00 0.00 H+0 HETATM 193 H UNK 0 7.253 -0.383 -3.239 0.00 0.00 H+0 HETATM 194 H UNK 0 4.299 4.572 -2.437 0.00 0.00 H+0 HETATM 195 H UNK 0 3.394 2.562 -0.899 0.00 0.00 H+0 HETATM 196 H UNK 0 3.435 3.891 1.261 0.00 0.00 H+0 HETATM 197 H UNK 0 1.796 3.484 0.730 0.00 0.00 H+0 HETATM 198 H UNK 0 3.280 6.152 0.356 0.00 0.00 H+0 HETATM 199 H UNK 0 0.710 6.588 0.103 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.150 5.928 2.036 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.170 2.806 -2.351 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.629 3.636 -0.894 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.514 4.504 -2.489 0.00 0.00 H+0 HETATM 204 H UNK 0 0.688 0.844 -1.767 0.00 0.00 H+0 HETATM 205 H UNK 0 0.075 1.481 -3.274 0.00 0.00 H+0 HETATM 206 H UNK 0 3.128 -1.330 -2.330 0.00 0.00 H+0 HETATM 207 H UNK 0 4.406 -0.517 -4.550 0.00 0.00 H+0 HETATM 208 H UNK 0 4.799 -1.993 -3.674 0.00 0.00 H+0 HETATM 209 H UNK 0 3.697 -2.010 -5.161 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 5 116 CONECT 4 3 117 118 119 CONECT 5 3 6 120 121 CONECT 6 5 7 122 123 CONECT 7 6 8 124 CONECT 8 7 9 125 CONECT 9 8 10 126 CONECT 10 9 11 127 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 128 CONECT 14 13 15 129 130 CONECT 15 14 16 17 131 CONECT 16 15 132 133 134 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 135 CONECT 20 19 21 136 137 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 138 CONECT 24 23 25 30 139 CONECT 25 24 26 140 141 CONECT 26 25 27 142 143 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 144 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 145 CONECT 33 32 34 42 146 CONECT 34 33 35 147 148 CONECT 35 34 36 41 CONECT 36 35 37 149 CONECT 37 36 38 150 CONECT 38 37 39 40 CONECT 39 38 151 CONECT 40 38 41 152 CONECT 41 40 35 153 CONECT 42 33 43 44 CONECT 43 42 CONECT 44 42 45 154 CONECT 45 44 46 109 155 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 156 CONECT 49 48 50 54 157 CONECT 50 49 51 52 158 CONECT 51 50 159 160 161 CONECT 52 50 53 162 163 CONECT 53 52 164 165 166 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 167 CONECT 57 56 58 62 168 CONECT 58 57 59 169 170 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 171 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 172 CONECT 65 64 66 71 173 CONECT 66 65 67 68 174 CONECT 67 66 175 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 176 CONECT 71 65 72 73 CONECT 72 71 CONECT 73 71 74 77 CONECT 74 73 75 177 178 CONECT 75 74 76 179 180 CONECT 76 75 77 181 182 CONECT 77 76 78 73 183 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 184 CONECT 81 80 82 185 186 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 187 CONECT 85 84 86 91 188 CONECT 86 85 87 189 190 CONECT 87 86 88 191 192 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 193 CONECT 91 85 92 93 CONECT 92 91 CONECT 93 91 94 194 CONECT 94 93 95 101 195 CONECT 95 94 96 196 197 CONECT 96 95 97 98 198 CONECT 97 96 199 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 200 CONECT 101 94 102 103 CONECT 102 101 CONECT 103 101 104 105 CONECT 104 103 201 202 203 CONECT 105 103 106 204 205 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 45 206 CONECT 110 109 207 208 209 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 4 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 5 CONECT 122 6 CONECT 123 6 CONECT 124 7 CONECT 125 8 CONECT 126 9 CONECT 127 10 CONECT 128 13 CONECT 129 14 CONECT 130 14 CONECT 131 15 CONECT 132 16 CONECT 133 16 CONECT 134 16 CONECT 135 19 CONECT 136 20 CONECT 137 20 CONECT 138 23 CONECT 139 24 CONECT 140 25 CONECT 141 25 CONECT 142 26 CONECT 143 26 CONECT 144 29 CONECT 145 32 CONECT 146 33 CONECT 147 34 CONECT 148 34 CONECT 149 36 CONECT 150 37 CONECT 151 39 CONECT 152 40 CONECT 153 41 CONECT 154 44 CONECT 155 45 CONECT 156 48 CONECT 157 49 CONECT 158 50 CONECT 159 51 CONECT 160 51 CONECT 161 51 CONECT 162 52 CONECT 163 52 CONECT 164 53 CONECT 165 53 CONECT 166 53 CONECT 167 56 CONECT 168 57 CONECT 169 58 CONECT 170 58 CONECT 171 61 CONECT 172 64 CONECT 173 65 CONECT 174 66 CONECT 175 67 CONECT 176 70 CONECT 177 74 CONECT 178 74 CONECT 179 75 CONECT 180 75 CONECT 181 76 CONECT 182 76 CONECT 183 77 CONECT 184 80 CONECT 185 81 CONECT 186 81 CONECT 187 84 CONECT 188 85 CONECT 189 86 CONECT 190 86 CONECT 191 87 CONECT 192 87 CONECT 193 90 CONECT 194 93 CONECT 195 94 CONECT 196 95 CONECT 197 95 CONECT 198 96 CONECT 199 97 CONECT 200 100 CONECT 201 104 CONECT 202 104 CONECT 203 104 CONECT 204 105 CONECT 205 105 CONECT 206 109 CONECT 207 110 CONECT 208 110 CONECT 209 110 MASTER 0 0 0 0 0 0 0 0 209 0 422 0 END SMILES for NP0019216 (Cadaside A)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0019216 (Cadaside A)InChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109)/b11-10+,17-13-/t34-,35+,36+,37+,40+,41+,42-,43-,44-,45-,46+,54+,55-,56-,57+/m0/s1 3D Structure for NP0019216 (Cadaside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H99N13O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1558.6140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1557.67225 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S)-1-{[(6R,9S,15R,16S,19R,22S,25S,30aS)-19-[(2R)-butan-2-yl]-25-[(R)-carboxy(hydroxy)methyl]-9-[(2R)-2-carboxy-2-hydroxyethyl]-6-(2-carboxyethyl)-22-(carboxymethyl)-11,15-dimethyl-1,4,7,10,13,17,20,23,26-nonaoxo-octacosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-16-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2R)-2-methyl-3-[(2Z,4E,8S)-8-methyldeca-2,4-dienamido]propanamido]acetamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S)-1-{[(6R,9S,15R,16S,19R,22S,25S,30aS)-19-[(2R)-butan-2-yl]-25-[(R)-carboxy(hydroxy)methyl]-9-[(2R)-2-carboxy-2-hydroxyethyl]-6-(2-carboxyethyl)-22-(carboxymethyl)-11,15-dimethyl-1,4,7,10,13,17,20,23,26-nonaoxo-octadecahydro-2H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-16-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2R)-2-methyl-3-[(2Z,4E,8S)-8-methyldeca-2,4-dienamido]propanamido]acetamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC\C=C\C=C/C(=O)NC[C@@H](C)C(=O)NCC(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)CN(C)C(=O)[C@H](C[C@@H](O)C(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC1=O)[C@H](C)CC)[C@@H](O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109)/b11-10+,17-13-/t34?,35-,36-,37-,40-,41-,42+,43+,44+,45+,46-,54-,55+,56+,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HKTPJHSXELPTFT-UBMKZYSCSA-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 | NPA025602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
