Showing NP-Card for Cervimycin C (NP0005472)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:42:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:52:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cervimycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cervimycin C is found in Streptomyces and Streptomyces tendae. It was first documented in 2004 (PMID: 15326518). Based on a literature review very few articles have been published on Cervimycin C (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005472 (Cervimycin C)Mrv1652307012118023D 168177 0 0 0 0 999 V2000 -7.8105 2.9691 8.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 2.2295 7.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 2.2993 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 3.3688 5.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 3.4777 4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0478 4.5272 3.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 2.3915 3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.2683 3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 0.2173 2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 0.2609 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8358 1.3666 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 2.4482 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7376 3.5324 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 1.4557 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.5507 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.1590 -1.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9111 -0.5940 -1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 -0.0396 -1.8007 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6632 -1.0251 -2.7309 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7417 -1.7940 -1.9530 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8426 -0.8198 -1.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5987 -0.5969 -2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9095 -0.9537 -2.5561 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.8026 0.2811 -2.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1183 -0.1296 -2.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.2804 -1.6090 -1.9196 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.0193 -2.1090 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5867 -2.3948 -2.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.5244 -2.7382 -4.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4249 -1.8500 -3.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1916 0.4895 -1.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0078 1.1132 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9050 0.2519 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 0.4845 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 0.1761 -3.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.1560 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 1.5428 -4.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 1.2107 -5.2786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 2.1645 -4.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 1.4561 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 2.5402 -1.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 0.4395 -0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1963 -0.2196 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -0.2369 0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7731 -1.5742 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4269 -1.7573 -0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5219 -0.7010 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5734 -1.1755 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -0.7593 0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6390 -0.1020 1.6857 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6506 -1.1006 2.2207 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6255 -1.4251 1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5143 -0.3624 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -0.7598 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6820 -0.0407 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3678 1.1107 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3462 0.4093 1.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3079 -0.1483 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6016 0.2484 1.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5135 -0.8929 1.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2166 -1.3723 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6658 -0.2202 -0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0544 -0.2872 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6133 -0.1834 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7961 -0.0195 -2.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0553 -0.2536 -2.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3497 0.1368 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8077 0.6836 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5385 -1.6547 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0686 -2.2918 -2.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3678 -2.2028 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4059 1.1160 0.3497 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3089 1.3308 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0528 1.2438 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5624 -0.6608 2.6546 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9299 -2.0610 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 -0.4043 2.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.4481 -0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0421 -0.2300 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -1.7418 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 0.3973 1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5212 1.6630 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.7165 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 -0.5197 -0.6368 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8801 -0.9172 0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5717 1.1907 5.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1507 5.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8600 2.6917 8.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5564 2.8210 9.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 4.0596 8.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 4.2022 6.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -0.6548 3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0911 4.4039 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8430 0.9166 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1291 -0.4839 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9020 -1.7564 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2264 -2.1684 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0971 -2.6154 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4405 -1.2452 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0239 -1.3368 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 14.1872 -0.1331 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4375 0.1872 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9675 1.1625 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9521 -0.6106 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2080 1.5717 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7377 1.0650 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1644 0.1791 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0893 -2.6043 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6361 1.8895 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0548 0.5047 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7380 1.5630 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9708 2.2375 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7545 -0.5533 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -2.7104 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -2.3905 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 -2.2771 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 -2.3068 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -0.4500 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.2974 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 0.4341 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.0326 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 1.7981 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.6666 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 2.5243 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -1.4382 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 -1.7328 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -1.2525 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 16 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 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20 98 1 0 0 0 0 21 99 1 1 0 0 0 23100 1 1 0 0 0 24101 1 0 0 0 0 24102 1 0 0 0 0 25103 1 0 0 0 0 25104 1 0 0 0 0 26105 1 6 0 0 0 27106 1 0 0 0 0 28107 1 1 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 29110 1 0 0 0 0 31111 1 6 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 32114 1 0 0 0 0 35115 1 0 0 0 0 38116 1 0 0 0 0 38117 1 0 0 0 0 42118 1 1 0 0 0 44119 1 1 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 0 0 0 0 46123 1 0 0 0 0 47124 1 6 0 0 0 49125 1 6 0 0 0 50126 1 0 0 0 0 50127 1 0 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 52130 1 1 0 0 0 54131 1 1 0 0 0 55132 1 0 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 56135 1 0 0 0 0 57136 1 1 0 0 0 59137 1 1 0 0 0 60138 1 0 0 0 0 60139 1 0 0 0 0 61140 1 0 0 0 0 61141 1 0 0 0 0 62142 1 6 0 0 0 67143 1 0 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 71149 1 0 0 0 0 72150 1 6 0 0 0 73151 1 0 0 0 0 73152 1 0 0 0 0 73153 1 0 0 0 0 75154 1 1 0 0 0 76155 1 0 0 0 0 76156 1 0 0 0 0 76157 1 0 0 0 0 78158 1 6 0 0 0 79159 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 81162 1 1 0 0 0 82163 1 0 0 0 0 82164 1 0 0 0 0 82165 1 0 0 0 0 84166 1 6 0 0 0 85167 1 0 0 0 0 85168 1 0 0 0 0 M END 3D MOL for NP0005472 (Cervimycin C)RDKit 3D 168177 0 0 0 0 0 0 0 0999 V2000 -7.8105 2.9691 8.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 2.2295 7.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 2.2993 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 3.3688 5.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 3.4777 4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0478 4.5272 3.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 2.3915 3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.2683 3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 0.2173 2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 0.2609 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8358 1.3666 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 2.4482 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7376 3.5324 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 1.4557 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.5507 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.1590 -1.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9111 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0 0 0 0 0 -6.3532 1.7910 -5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 0.9314 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 0.1572 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -1.7157 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -2.3422 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -2.7801 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.6771 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -0.2130 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -0.0130 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 0.3730 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.7249 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.6514 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.9929 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -2.4056 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9816 -1.8357 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 -0.6591 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1296 0.4745 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 1.6255 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 1.7403 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7597 1.1135 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4834 0.8112 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2336 -0.7713 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9032 -1.7855 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5409 -2.0907 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0635 -2.0318 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1872 -0.1331 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4375 0.1872 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9675 1.1625 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9521 -0.6106 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2080 1.5717 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7377 1.0650 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1644 0.1791 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0893 -2.6043 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6361 1.8895 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0548 0.5047 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7380 1.5630 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9708 2.2375 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7545 -0.5533 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -2.7104 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -2.3905 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 -2.2771 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 -2.3068 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -0.4500 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.2974 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 0.4341 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.0326 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 1.7981 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.6666 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 2.5243 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -1.4382 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 -1.7328 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -1.2525 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 16 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 66 64 1 1 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 62 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 57 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 52 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 47 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 42 84 1 0 0 0 0 84 85 1 0 0 0 0 8 86 1 0 0 0 0 86 87 2 0 0 0 0 86 3 1 0 0 0 0 12 7 1 0 0 0 0 84 16 1 0 0 0 0 85 10 1 0 0 0 0 33 18 1 0 0 0 0 83 44 1 0 0 0 0 30 23 1 0 0 0 0 80 49 1 0 0 0 0 77 54 1 0 0 0 0 74 59 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 4 91 1 0 0 0 0 9 92 1 0 0 0 0 13 93 1 0 0 0 0 18 94 1 6 0 0 0 19 95 1 0 0 0 0 19 96 1 0 0 0 0 20 97 1 0 0 0 0 20 98 1 0 0 0 0 21 99 1 1 0 0 0 23100 1 1 0 0 0 24101 1 0 0 0 0 24102 1 0 0 0 0 25103 1 0 0 0 0 25104 1 0 0 0 0 26105 1 6 0 0 0 27106 1 0 0 0 0 28107 1 1 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 29110 1 0 0 0 0 31111 1 6 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 32114 1 0 0 0 0 35115 1 0 0 0 0 38116 1 0 0 0 0 38117 1 0 0 0 0 42118 1 1 0 0 0 44119 1 1 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 0 0 0 0 46123 1 0 0 0 0 47124 1 6 0 0 0 49125 1 6 0 0 0 50126 1 0 0 0 0 50127 1 0 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 52130 1 1 0 0 0 54131 1 1 0 0 0 55132 1 0 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 56135 1 0 0 0 0 57136 1 1 0 0 0 59137 1 1 0 0 0 60138 1 0 0 0 0 60139 1 0 0 0 0 61140 1 0 0 0 0 61141 1 0 0 0 0 62142 1 6 0 0 0 67143 1 0 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 71149 1 0 0 0 0 72150 1 6 0 0 0 73151 1 0 0 0 0 73152 1 0 0 0 0 73153 1 0 0 0 0 75154 1 1 0 0 0 76155 1 0 0 0 0 76156 1 0 0 0 0 76157 1 0 0 0 0 78158 1 6 0 0 0 79159 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 81162 1 1 0 0 0 82163 1 0 0 0 0 82164 1 0 0 0 0 82165 1 0 0 0 0 84166 1 6 0 0 0 85167 1 0 0 0 0 85168 1 0 0 0 0 M END > <DATABASE_ID> NP0005472 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)N([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C61H81NO25/c1-25-34(63)10-16-42(75-25)81-39-15-21-47(80-29(39)5)87-61-33(23-31-22-32-49(52(66)48(31)55(61)68)35(64)24-41(74-9)51(32)65)54(53(67)50(56(61)69)57(62)70)86-46-20-13-38(28(4)79-46)84-44-18-11-36(26(2)77-44)82-43-17-12-37(27(3)76-43)83-45-19-14-40(30(6)78-45)85-59(73)60(7,8)58(71)72/h22,24-30,33-34,36-40,42-47,54,63,66,69H,10-21,23H2,1-9H3,(H2,62,70)(H,71,72)/t25-,26+,27+,28-,29-,30+,33-,34+,36+,37+,38+,39+,40+,42+,43+,44+,45+,46+,47+,54-,61-/m1/s1 > <INCHI_KEY> CYKZTBKVWQAQLU-KSQSWLAPSA-N > <FORMULA> C61H81NO25 > <MOLECULAR_WEIGHT> 1228.301 > <EXACT_MASS> 1227.509767112 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 168 > <JCHEM_AVERAGE_POLARIZABILITY> 130.42737789324076 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid > <ALOGPS_LOGP> 2.78 > <JCHEM_LOGP> 5.8218420753333335 > <ALOGPS_LOGS> -5.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.883240046185236 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.1260399469944686 > <JCHEM_PKA_STRONGEST_BASIC> -1.4942422197499878 > <JCHEM_POLAR_SURFACE_AREA> 355.65000000000003 > <JCHEM_REFRACTIVITY> 299.8753 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.24e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005472 (Cervimycin C)RDKit 3D 168177 0 0 0 0 0 0 0 0999 V2000 -7.8105 2.9691 8.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 2.2295 7.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 2.2993 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 3.3688 5.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 3.4777 4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0478 4.5272 3.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 2.3915 3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.2683 3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 0.2173 2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 0.2609 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8358 1.3666 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 2.4482 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7376 3.5324 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 1.4557 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.5507 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.1590 -1.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9111 -0.5940 -1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 -0.0396 -1.8007 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6632 -1.0251 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7417 -1.7940 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8426 -0.8198 -1.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5987 -0.5969 -2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9095 -0.9537 -2.5561 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.8026 0.2811 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1183 -0.1296 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2804 -1.6090 -1.9196 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.0193 -2.1090 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5867 -2.3948 -2.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.5244 -2.7382 -4.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4249 -1.8500 -3.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1916 0.4895 -1.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0078 1.1132 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9050 0.2519 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 0.4845 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 0.1761 -3.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 1.1560 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 1.5428 -4.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 1.2107 -5.2786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 2.1645 -4.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 1.4561 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 2.5402 -1.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 0.4395 -0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1963 -0.2196 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -0.2369 0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7731 -1.5742 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -1.7573 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.7010 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5734 -1.1755 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -0.7593 0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6390 -0.1020 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -1.1006 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -1.4251 1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5143 -0.3624 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -0.7598 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6820 -0.0407 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 1.1107 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 0.4093 1.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3079 -0.1483 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6016 0.2484 1.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5135 -0.8929 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2166 -1.3723 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6658 -0.2202 -0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0544 -0.2872 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6133 -0.1834 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7961 -0.0195 -2.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0553 -0.2536 -2.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3497 0.1368 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8077 0.6836 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5385 -1.6547 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0686 -2.2918 -2.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3678 -2.2028 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4059 1.1160 0.3497 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3089 1.3308 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0528 1.2438 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5624 -0.6608 2.6546 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9299 -2.0610 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 -0.4043 2.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.4481 -0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0421 -0.2300 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -1.7418 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 0.3973 1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5212 1.6630 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.7165 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 -0.5197 -0.6368 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8801 -0.9172 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 1.1907 5.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1507 5.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8600 2.6917 8.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5564 2.8210 9.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 4.0596 8.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 4.2022 6.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -0.6548 3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0911 4.4039 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-0.5533 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -2.7104 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -2.3905 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 -2.2771 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 -2.3068 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -0.4500 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.2974 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 0.4341 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.0326 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 1.7981 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.6666 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 2.5243 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -1.4382 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 -1.7328 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -1.2525 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 6 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 21 31 1 0 31 32 1 0 31 33 1 0 16 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 36 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 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 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 66 64 1 1 66 67 1 0 66 68 1 0 66 69 1 0 69 70 2 0 69 71 1 0 62 72 1 0 72 73 1 0 72 74 1 0 57 75 1 0 75 76 1 0 75 77 1 0 52 78 1 0 78 79 1 0 78 80 1 0 47 81 1 0 81 82 1 0 81 83 1 0 42 84 1 0 84 85 1 0 8 86 1 0 86 87 2 0 86 3 1 0 12 7 1 0 84 16 1 0 85 10 1 0 33 18 1 0 83 44 1 0 30 23 1 0 80 49 1 0 77 54 1 0 74 59 1 0 1 88 1 0 1 89 1 0 1 90 1 0 4 91 1 0 9 92 1 0 13 93 1 0 18 94 1 6 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 1 23100 1 1 24101 1 0 24102 1 0 25103 1 0 25104 1 0 26105 1 6 27106 1 0 28107 1 1 29108 1 0 29109 1 0 29110 1 0 31111 1 6 32112 1 0 32113 1 0 32114 1 0 35115 1 0 38116 1 0 38117 1 0 42118 1 1 44119 1 1 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 6 49125 1 6 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 1 54131 1 1 55132 1 0 55133 1 0 56134 1 0 56135 1 0 57136 1 1 59137 1 1 60138 1 0 60139 1 0 61140 1 0 61141 1 0 62142 1 6 67143 1 0 67144 1 0 67145 1 0 68146 1 0 68147 1 0 68148 1 0 71149 1 0 72150 1 6 73151 1 0 73152 1 0 73153 1 0 75154 1 1 76155 1 0 76156 1 0 76157 1 0 78158 1 6 79159 1 0 79160 1 0 79161 1 0 81162 1 1 82163 1 0 82164 1 0 82165 1 0 84166 1 6 85167 1 0 85168 1 0 M END PDB for NP0005472 (Cervimycin C)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 -7.811 2.969 8.293 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.909 2.229 7.465 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.999 2.299 6.075 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.475 3.369 5.469 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.585 3.478 4.015 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.048 4.527 3.491 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.169 2.392 3.131 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.670 1.268 3.764 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.265 0.217 2.952 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.343 0.261 1.592 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.836 1.367 0.952 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.254 2.448 1.755 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.738 3.532 1.103 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.946 1.456 -0.502 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.163 2.551 -1.033 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.777 0.159 -1.254 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.911 -0.594 -1.219 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.036 -0.040 -1.801 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.663 -1.025 -2.731 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.742 -1.794 -1.953 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.843 -0.820 -1.618 0.00 0.00 C+0 HETATM 22 O UNK 0 -12.599 -0.597 -2.758 0.00 0.00 O+0 HETATM 23 C UNK 0 -13.909 -0.954 -2.556 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.803 0.281 -2.630 0.00 0.00 C+0 HETATM 25 C UNK 0 -16.118 -0.130 -2.003 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.280 -1.609 -1.920 0.00 0.00 C+0 HETATM 27 O UNK 0 -16.019 -2.109 -0.623 0.00 0.00 O+0 HETATM 28 C UNK 0 -15.587 -2.395 -2.982 0.00 0.00 C+0 HETATM 29 C UNK 0 -16.524 -2.738 -4.135 0.00 0.00 C+0 HETATM 30 O UNK 0 -14.425 -1.850 -3.474 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.192 0.490 -1.217 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.008 1.113 -0.117 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.905 0.252 -0.715 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.427 0.485 -2.681 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.163 0.176 -3.779 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.250 1.156 -2.850 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.771 1.543 -4.146 0.00 0.00 C+0 HETATM 38 N UNK 0 -5.544 1.211 -5.279 0.00 0.00 N+0 HETATM 39 O UNK 0 -3.691 2.164 -4.323 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.481 1.456 -1.651 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.899 2.540 -1.534 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.415 0.440 -0.585 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.196 -0.220 -0.782 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.364 -0.237 0.313 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.773 -1.574 0.602 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.427 -1.757 -0.084 0.00 0.00 C+0 HETATM 47 C UNK 0 0.522 -0.701 0.369 0.00 0.00 C+0 HETATM 48 O UNK 0 1.573 -1.176 1.115 0.00 0.00 O+0 HETATM 49 C UNK 0 2.819 -0.759 0.649 0.00 0.00 C+0 HETATM 50 C UNK 0 3.639 -0.102 1.686 0.00 0.00 C+0 HETATM 51 C UNK 0 4.651 -1.101 2.221 0.00 0.00 C+0 HETATM 52 C UNK 0 5.625 -1.425 1.084 0.00 0.00 C+0 HETATM 53 O UNK 0 6.514 -0.362 1.075 0.00 0.00 O+0 HETATM 54 C UNK 0 7.835 -0.760 1.209 0.00 0.00 C+0 HETATM 55 C UNK 0 8.682 -0.041 0.217 0.00 0.00 C+0 HETATM 56 C UNK 0 9.368 1.111 0.985 0.00 0.00 C+0 HETATM 57 C UNK 0 10.346 0.409 1.944 0.00 0.00 C+0 HETATM 58 O UNK 0 11.308 -0.148 1.139 0.00 0.00 O+0 HETATM 59 C UNK 0 12.602 0.248 1.506 0.00 0.00 C+0 HETATM 60 C UNK 0 13.514 -0.893 1.694 0.00 0.00 C+0 HETATM 61 C UNK 0 14.217 -1.372 0.439 0.00 0.00 C+0 HETATM 62 C UNK 0 14.666 -0.220 -0.375 0.00 0.00 C+0 HETATM 63 O UNK 0 16.054 -0.287 -0.598 0.00 0.00 O+0 HETATM 64 C UNK 0 16.613 -0.183 -1.868 0.00 0.00 C+0 HETATM 65 O UNK 0 15.796 -0.020 -2.813 0.00 0.00 O+0 HETATM 66 C UNK 0 18.055 -0.254 -2.148 0.00 0.00 C+0 HETATM 67 C UNK 0 18.350 0.137 -3.596 0.00 0.00 C+0 HETATM 68 C UNK 0 18.808 0.684 -1.255 0.00 0.00 C+0 HETATM 69 C UNK 0 18.538 -1.655 -1.943 0.00 0.00 C+0 HETATM 70 O UNK 0 19.069 -2.292 -2.872 0.00 0.00 O+0 HETATM 71 O UNK 0 18.368 -2.203 -0.680 0.00 0.00 O+0 HETATM 72 C UNK 0 14.406 1.116 0.350 0.00 0.00 C+0 HETATM 73 C UNK 0 15.309 1.331 1.516 0.00 0.00 C+0 HETATM 74 O UNK 0 13.053 1.244 0.629 0.00 0.00 O+0 HETATM 75 C UNK 0 9.562 -0.661 2.655 0.00 0.00 C+0 HETATM 76 C UNK 0 9.930 -2.061 2.322 0.00 0.00 C+0 HETATM 77 O UNK 0 8.192 -0.404 2.537 0.00 0.00 O+0 HETATM 78 C UNK 0 4.871 -1.448 -0.227 0.00 0.00 C+0 HETATM 79 C UNK 0 5.042 -0.230 -1.064 0.00 0.00 C+0 HETATM 80 O UNK 0 3.526 -1.742 -0.029 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.283 0.397 1.061 0.00 0.00 C+0 HETATM 82 C UNK 0 0.521 1.663 1.232 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.312 0.717 0.157 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.589 -0.520 -0.637 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.880 -0.917 0.808 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.572 1.191 5.224 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.112 0.151 5.757 0.00 0.00 O+0 HETATM 88 H UNK 0 -8.860 2.692 8.117 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.556 2.821 9.371 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.708 4.060 8.119 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.796 4.202 6.093 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.874 -0.655 3.501 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.091 4.404 1.327 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.843 0.917 -2.340 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.129 -0.484 -3.581 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.902 -1.756 -3.104 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.226 -2.168 -1.042 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.097 -2.615 -2.593 0.00 0.00 H+0 HETATM 99 H UNK 0 -12.441 -1.245 -0.789 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.024 -1.337 -1.520 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.276 1.074 -2.087 0.00 0.00 H+0 HETATM 102 H UNK 0 -14.945 0.585 -3.681 0.00 0.00 H+0 HETATM 103 H UNK 0 -16.959 0.322 -2.560 0.00 0.00 H+0 HETATM 104 H UNK 0 -16.077 0.253 -0.942 0.00 0.00 H+0 HETATM 105 H UNK 0 -17.387 -1.820 -2.051 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.938 -1.397 0.036 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.296 -3.383 -2.521 0.00 0.00 H+0 HETATM 108 H UNK 0 -17.372 -2.049 -4.100 0.00 0.00 H+0 HETATM 109 H UNK 0 -16.890 -3.778 -4.058 0.00 0.00 H+0 HETATM 110 H UNK 0 -16.020 -2.652 -5.109 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.082 1.194 -2.040 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.158 2.219 -0.290 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.526 1.045 0.870 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.011 0.610 -0.012 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.073 -0.723 -4.248 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.298 0.385 -5.844 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.353 1.791 -5.540 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.464 0.931 0.395 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.906 0.157 1.185 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.670 -1.716 1.688 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.467 -2.342 0.205 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.043 -2.780 0.078 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.626 -1.677 -1.190 0.00 0.00 H+0 HETATM 124 H UNK 0 0.987 -0.213 -0.542 0.00 0.00 H+0 HETATM 125 H UNK 0 2.570 -0.013 -0.164 0.00 0.00 H+0 HETATM 126 H UNK 0 3.061 0.373 2.509 0.00 0.00 H+0 HETATM 127 H UNK 0 4.229 0.725 1.215 0.00 0.00 H+0 HETATM 128 H UNK 0 5.144 -0.651 3.087 0.00 0.00 H+0 HETATM 129 H UNK 0 4.090 -1.993 2.546 0.00 0.00 H+0 HETATM 130 H UNK 0 6.064 -2.406 1.247 0.00 0.00 H+0 HETATM 131 H UNK 0 7.982 -1.836 1.163 0.00 0.00 H+0 HETATM 132 H UNK 0 9.451 -0.659 -0.285 0.00 0.00 H+0 HETATM 133 H UNK 0 8.130 0.475 -0.595 0.00 0.00 H+0 HETATM 134 H UNK 0 8.567 1.626 1.537 0.00 0.00 H+0 HETATM 135 H UNK 0 9.884 1.740 0.255 0.00 0.00 H+0 HETATM 136 H UNK 0 10.760 1.113 2.699 0.00 0.00 H+0 HETATM 137 H UNK 0 12.483 0.811 2.476 0.00 0.00 H+0 HETATM 138 H UNK 0 14.234 -0.771 2.560 0.00 0.00 H+0 HETATM 139 H UNK 0 12.903 -1.786 2.027 0.00 0.00 H+0 HETATM 140 H UNK 0 13.541 -2.091 -0.109 0.00 0.00 H+0 HETATM 141 H UNK 0 15.063 -2.032 0.800 0.00 0.00 H+0 HETATM 142 H UNK 0 14.187 -0.133 -1.380 0.00 0.00 H+0 HETATM 143 H UNK 0 19.438 0.187 -3.713 0.00 0.00 H+0 HETATM 144 H UNK 0 17.968 1.163 -3.766 0.00 0.00 H+0 HETATM 145 H UNK 0 17.952 -0.611 -4.302 0.00 0.00 H+0 HETATM 146 H UNK 0 18.208 1.572 -0.977 0.00 0.00 H+0 HETATM 147 H UNK 0 19.738 1.065 -1.745 0.00 0.00 H+0 HETATM 148 H UNK 0 19.164 0.179 -0.324 0.00 0.00 H+0 HETATM 149 H UNK 0 19.089 -2.604 -0.121 0.00 0.00 H+0 HETATM 150 H UNK 0 14.636 1.890 -0.420 0.00 0.00 H+0 HETATM 151 H UNK 0 16.055 0.505 1.677 0.00 0.00 H+0 HETATM 152 H UNK 0 14.738 1.563 2.443 0.00 0.00 H+0 HETATM 153 H UNK 0 15.971 2.237 1.380 0.00 0.00 H+0 HETATM 154 H UNK 0 9.755 -0.553 3.773 0.00 0.00 H+0 HETATM 155 H UNK 0 9.054 -2.710 2.629 0.00 0.00 H+0 HETATM 156 H UNK 0 10.813 -2.390 2.938 0.00 0.00 H+0 HETATM 157 H UNK 0 10.195 -2.277 1.291 0.00 0.00 H+0 HETATM 158 H UNK 0 5.275 -2.307 -0.822 0.00 0.00 H+0 HETATM 159 H UNK 0 5.508 -0.450 -2.063 0.00 0.00 H+0 HETATM 160 H UNK 0 4.106 0.297 -1.305 0.00 0.00 H+0 HETATM 161 H UNK 0 5.779 0.434 -0.561 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.734 0.033 1.974 0.00 0.00 H+0 HETATM 163 H UNK 0 1.157 1.798 0.335 0.00 0.00 H+0 HETATM 164 H UNK 0 1.070 1.667 2.182 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.193 2.524 1.200 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.380 -1.438 -1.188 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.630 -1.733 0.794 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.925 -1.252 1.229 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 CONECT 3 2 4 86 CONECT 4 3 5 91 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 CONECT 8 7 9 86 CONECT 9 8 10 92 CONECT 10 9 11 85 CONECT 11 10 12 14 CONECT 12 11 13 7 CONECT 13 12 93 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 34 84 CONECT 17 16 18 CONECT 18 17 19 33 94 CONECT 19 18 20 95 96 CONECT 20 19 21 97 98 CONECT 21 20 22 31 99 CONECT 22 21 23 CONECT 23 22 24 30 100 CONECT 24 23 25 101 102 CONECT 25 24 26 103 104 CONECT 26 25 27 28 105 CONECT 27 26 106 CONECT 28 26 29 30 107 CONECT 29 28 108 109 110 CONECT 30 28 23 CONECT 31 21 32 33 111 CONECT 32 31 112 113 114 CONECT 33 31 18 CONECT 34 16 35 36 CONECT 35 34 115 CONECT 36 34 37 40 CONECT 37 36 38 39 CONECT 38 37 116 117 CONECT 39 37 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 43 84 118 CONECT 43 42 44 CONECT 44 43 45 83 119 CONECT 45 44 46 120 121 CONECT 46 45 47 122 123 CONECT 47 46 48 81 124 CONECT 48 47 49 CONECT 49 48 50 80 125 CONECT 50 49 51 126 127 CONECT 51 50 52 128 129 CONECT 52 51 53 78 130 CONECT 53 52 54 CONECT 54 53 55 77 131 CONECT 55 54 56 132 133 CONECT 56 55 57 134 135 CONECT 57 56 58 75 136 CONECT 58 57 59 CONECT 59 58 60 74 137 CONECT 60 59 61 138 139 CONECT 61 60 62 140 141 CONECT 62 61 63 72 142 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 69 CONECT 67 66 143 144 145 CONECT 68 66 146 147 148 CONECT 69 66 70 71 CONECT 70 69 CONECT 71 69 149 CONECT 72 62 73 74 150 CONECT 73 72 151 152 153 CONECT 74 72 59 CONECT 75 57 76 77 154 CONECT 76 75 155 156 157 CONECT 77 75 54 CONECT 78 52 79 80 158 CONECT 79 78 159 160 161 CONECT 80 78 49 CONECT 81 47 82 83 162 CONECT 82 81 163 164 165 CONECT 83 81 44 CONECT 84 42 85 16 166 CONECT 85 84 10 167 168 CONECT 86 8 87 3 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 9 CONECT 93 13 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 29 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 32 CONECT 115 35 CONECT 116 38 CONECT 117 38 CONECT 118 42 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 56 CONECT 135 56 CONECT 136 57 CONECT 137 59 CONECT 138 60 CONECT 139 60 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 67 CONECT 144 67 CONECT 145 67 CONECT 146 68 CONECT 147 68 CONECT 148 68 CONECT 149 71 CONECT 150 72 CONECT 151 73 CONECT 152 73 CONECT 153 73 CONECT 154 75 CONECT 155 76 CONECT 156 76 CONECT 157 76 CONECT 158 78 CONECT 159 79 CONECT 160 79 CONECT 161 79 CONECT 162 81 CONECT 163 82 CONECT 164 82 CONECT 165 82 CONECT 166 84 CONECT 167 85 CONECT 168 85 MASTER 0 0 0 0 0 0 0 0 168 0 354 0 END SMILES for NP0005472 (Cervimycin C)[H]OC(=O)C(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)N([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005472 (Cervimycin C)InChI=1S/C61H81NO25/c1-25-34(63)10-16-42(75-25)81-39-15-21-47(80-29(39)5)87-61-33(23-31-22-32-49(52(66)48(31)55(61)68)35(64)24-41(74-9)51(32)65)54(53(67)50(56(61)69)57(62)70)86-46-20-13-38(28(4)79-46)84-44-18-11-36(26(2)77-44)82-43-17-12-37(27(3)76-43)83-45-19-14-40(30(6)78-45)85-59(73)60(7,8)58(71)72/h22,24-30,33-34,36-40,42-47,54,63,66,69H,10-21,23H2,1-9H3,(H2,62,70)(H,71,72)/t25-,26+,27+,28-,29-,30+,33-,34+,36+,37+,38+,39+,40+,42+,43+,44+,45+,46+,47+,54-,61-/m1/s1 3D Structure for NP0005472 (Cervimycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C61H81NO25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1228.3010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1227.50977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(=O)C2=C(O)C3=C(C[C@@H]4[C@@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(=O)C(C)(C)C(O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(N)=O)=C(O)[C@]4(O[C@H]4CC[C@H](O[C@H]5CC[C@H](O)[C@@H](C)O5)[C@@H](C)O4)C3=O)C=C2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H81NO25/c1-25-34(63)10-16-42(75-25)81-39-15-21-47(80-29(39)5)87-61-33(23-31-22-32-49(52(66)48(31)55(61)68)35(64)24-41(74-9)51(32)65)54(53(67)50(56(61)69)57(62)70)86-46-20-13-38(28(4)79-46)84-44-18-11-36(26(2)77-44)82-43-17-12-37(27(3)76-43)83-45-19-14-40(30(6)78-45)85-59(73)60(7,8)58(71)72/h22,24-30,33-34,36-40,42-47,54,63,66,69H,10-21,23H2,1-9H3,(H2,62,70)(H,71,72)/t25-,26+,27+,28-,29-,30+,33-,34+,36+,37+,38+,39+,40+,42+,43+,44+,45+,46+,47+,54-,61-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CYKZTBKVWQAQLU-KSQSWLAPSA-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 | NPA018279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438461 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54687465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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