Showing NP-Card for Chloropeptin I (NP0023399)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:28:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chloropeptin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chloropeptin I is found in Streptomyces and Streptomyces sp. WK-3419. It was first documented in 1997 (PMID: 9066767). Based on a literature review very few articles have been published on 2-({[21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-19,22,25,37-tetrahydroxy-29-methyl-28-oxo-2-oxa-14,20,23,26,29-pentaazahexacyclo[30.2.2.1³,⁷.0⁵,²⁴.0⁸,¹³.0¹²,¹⁶]Heptatriaconta-1(34),3,5,7(37),8,10,12,15,19,22,25,32,35-tridecaen-30-yl](hydroxy)methylidene}amino)-2-(4-hydroxyphenyl)acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023399 (Chloropeptin I)Mrv1652307042108183D 134143 0 0 0 0 999 V2000 -5.1957 -1.2762 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -1.3836 0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.4050 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -3.6113 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -2.4234 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9281 -2.0207 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -2.9072 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.6172 -3.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -3.7377 -5.2772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.3577 -4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.0082 -5.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.4793 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 1.0887 -3.9215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.7798 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.9592 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.2324 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.4137 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.0087 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4772 -1.4675 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.6135 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -2.8517 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.7738 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8686 -0.4768 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.2040 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.6064 4.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.5227 5.3357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.3494 5.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.7418 7.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.3432 5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -0.6542 6.5758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.7430 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.1533 1.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.7939 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -1.6845 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.1600 0.8889 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5331 -0.0166 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -1.2940 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 -2.1415 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1238 -1.4761 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -0.4622 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5025 -2.7948 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 -2.9394 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 -4.1179 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2764 -4.1917 -4.6701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -5.2042 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 -6.4360 -4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0279 -5.0873 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -6.5364 -2.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 -3.9210 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 1.5391 1.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4123 2.3226 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 2.1872 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 2.4596 1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 2.7775 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 3.1633 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.5831 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 3.5812 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 3.1510 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 2.7183 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 2.3371 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.9518 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.4385 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 1.3447 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 2.6825 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 3.2131 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 4.5661 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.7196 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.1452 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 2.9540 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.3094 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 1.8768 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 2.0986 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 2.7449 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.9581 0.8906 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9694 -0.4194 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3922 -0.9400 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -1.9224 1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 -0.2283 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7546 -0.5648 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1455 -1.3016 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3631 -1.7020 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5505 -1.5252 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 0.6064 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 1.7246 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2957 2.8272 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3296 2.8193 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1983 3.9166 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5186 1.7094 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6702 0.5936 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -2.2226 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.0435 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -0.4582 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -3.5665 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.9247 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.1115 -5.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.0849 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.3879 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7502 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.8469 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2415 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.4308 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.2459 7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -1.2768 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -2.2211 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.4231 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.7108 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2351 -2.0922 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1020 -6.5826 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -3.9104 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.1443 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 1.5552 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.9274 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 2.5010 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 3.9311 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.9228 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 3.2030 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2353 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.9113 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 5.2256 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 3.2334 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 2.3305 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.8745 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.8751 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 1.4296 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 0.6839 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.2994 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 0.6018 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 -1.3199 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -0.6679 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 1.7422 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 3.7296 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1288 4.7662 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3237 1.6805 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8902 -0.2364 1.3579 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 2 0 0 0 0 75 2 1 0 0 0 0 89 83 1 0 0 0 0 14 6 1 0 0 0 0 62 18 1 0 0 0 0 73 68 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 59 51 1 0 0 0 0 65 60 1 0 0 0 0 59 54 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 5 93 1 6 0 0 0 7 94 1 0 0 0 0 11 95 1 0 0 0 0 14 96 1 0 0 0 0 15 97 1 0 0 0 0 18 98 1 6 0 0 0 19 99 1 0 0 0 0 22100 1 6 0 0 0 24101 1 0 0 0 0 28102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 35105 1 1 0 0 0 36106 1 0 0 0 0 42107 1 0 0 0 0 46108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 61117 1 0 0 0 0 63118 1 0 0 0 0 66119 1 0 0 0 0 69120 1 0 0 0 0 70121 1 0 0 0 0 72122 1 0 0 0 0 73123 1 0 0 0 0 74124 1 0 0 0 0 74125 1 0 0 0 0 75126 1 6 0 0 0 78127 1 0 0 0 0 79128 1 1 0 0 0 82129 1 0 0 0 0 84130 1 0 0 0 0 85131 1 0 0 0 0 87132 1 0 0 0 0 88133 1 0 0 0 0 89134 1 0 0 0 0 M END 3D MOL for NP0023399 (Chloropeptin I)RDKit 3D 134143 0 0 0 0 0 0 0 0999 V2000 -5.1957 -1.2762 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -1.3836 0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.4050 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -3.6113 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -2.4234 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9281 -2.0207 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -2.9072 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.6172 -3.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -3.7377 -5.2772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.3577 -4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.0082 -5.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.4793 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 1.0887 -3.9215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.7798 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.9592 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.2324 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.4137 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.0087 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4772 -1.4675 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.6135 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -2.8517 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.7738 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8686 -0.4768 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.2040 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.6064 4.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.5227 5.3357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.3494 5.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.7418 7.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.3432 5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -0.6542 6.5758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.7430 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.1533 1.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.7939 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -1.6845 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.1600 0.8889 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5331 -0.0166 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -1.2940 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 -2.1415 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1238 -1.4761 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -0.4622 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5025 -2.7948 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 -2.9394 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 -4.1179 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2764 -4.1917 -4.6701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -5.2042 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 -6.4360 -4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0279 -5.0873 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -6.5364 -2.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 -3.9210 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 1.5391 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 2.3226 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 2.1872 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 2.4596 1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 2.7775 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 3.1633 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.5831 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 3.5812 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 3.1510 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 2.7183 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 2.3371 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.9518 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.4385 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 1.3447 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 2.6825 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 3.2131 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 4.5661 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.7196 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.1452 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 2.9540 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.3094 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 1.8768 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 2.0986 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 2.7449 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.9581 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -0.4194 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3922 -0.9400 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -1.9224 1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 -0.2283 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7546 -0.5648 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1455 -1.3016 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3631 -1.7020 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5505 -1.5252 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 0.6064 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 1.7246 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2957 2.8272 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3296 2.8193 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1983 3.9166 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5186 1.7094 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6702 0.5936 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -2.2226 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.0435 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -0.4582 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -3.5665 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.9247 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.1115 -5.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.0849 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.3879 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7502 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.8469 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2415 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.4308 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.2459 7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -1.2768 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -2.2211 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.4231 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.7108 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2351 -2.0922 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1020 -6.5826 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -3.9104 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.1443 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 1.5552 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.9274 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 2.5010 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 3.9311 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.9228 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 3.2030 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2353 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.9113 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 5.2256 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 3.2334 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 2.3305 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.8745 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.8751 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 1.4296 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 0.6839 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.2994 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 0.6018 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 -1.3199 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -0.6679 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 1.7422 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 3.7296 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1288 4.7662 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3237 1.6805 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8902 -0.2364 1.3579 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 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 55 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 71 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 79 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 86 88 1 0 88 89 2 0 75 2 1 0 89 83 1 0 14 6 1 0 62 18 1 0 73 68 1 0 31 23 1 0 49 41 1 0 59 51 1 0 65 60 1 0 59 54 1 0 1 90 1 0 1 91 1 0 1 92 1 0 5 93 1 6 7 94 1 0 11 95 1 0 14 96 1 0 15 97 1 0 18 98 1 6 19 99 1 0 22100 1 6 24101 1 0 28102 1 0 31103 1 0 32104 1 0 35105 1 1 36106 1 0 42107 1 0 46108 1 0 49109 1 0 50110 1 0 50111 1 0 52112 1 0 53113 1 0 56114 1 0 57115 1 0 58116 1 0 61117 1 0 63118 1 0 66119 1 0 69120 1 0 70121 1 0 72122 1 0 73123 1 0 74124 1 0 74125 1 0 75126 1 6 78127 1 0 79128 1 1 82129 1 0 84130 1 0 85131 1 0 87132 1 0 88133 1 0 89134 1 0 M END 3D SDF for NP0023399 (Chloropeptin I)Mrv1652307042108183D 134143 0 0 0 0 999 V2000 -5.1957 -1.2762 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -1.3836 0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.4050 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -3.6113 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -2.4234 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9281 -2.0207 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -2.9072 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.6172 -3.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -3.7377 -5.2772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.3577 -4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.0082 -5.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.4793 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 1.0887 -3.9215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.7798 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.9592 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.2324 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.4137 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.0087 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4772 -1.4675 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.6135 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -2.8517 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.7738 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8686 -0.4768 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.2040 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.6064 4.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.5227 5.3357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.3494 5.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.7418 7.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.3432 5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -0.6542 6.5758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.7430 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.1533 1.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.7939 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -1.6845 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.1600 0.8889 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5331 -0.0166 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -1.2940 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 -2.1415 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1238 -1.4761 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -0.4622 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5025 -2.7948 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 -2.9394 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 -4.1179 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2764 -4.1917 -4.6701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -5.2042 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 -6.4360 -4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0279 -5.0873 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -6.5364 -2.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 -3.9210 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 1.5391 1.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4123 2.3226 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 2.1872 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 2.4596 1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 2.7775 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 3.1633 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.5831 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 3.5812 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 3.1510 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 2.7183 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 2.3371 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.9518 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.4385 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 1.3447 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 2.6825 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 3.2131 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 4.5661 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.7196 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.1452 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 2.9540 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.3094 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 1.8768 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 2.0986 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 2.7449 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.9581 0.8906 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9694 -0.4194 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3922 -0.9400 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -1.9224 1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 -0.2283 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7546 -0.5648 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1455 -1.3016 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3631 -1.7020 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5505 -1.5252 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 0.6064 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 1.7246 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2957 2.8272 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3296 2.8193 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1983 3.9166 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5186 1.7094 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6702 0.5936 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -2.2226 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.0435 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -0.4582 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -3.5665 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.9247 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.1115 -5.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.0849 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.3879 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7502 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.8469 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2415 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.4308 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.2459 7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -1.2768 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -2.2211 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.4231 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.7108 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2351 -2.0922 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1020 -6.5826 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -3.9104 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.1443 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 1.5552 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.9274 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 2.5010 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 3.9311 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.9228 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 3.2030 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2353 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.9113 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 5.2256 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 3.2334 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 2.3305 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.8745 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.8751 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 1.4296 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 0.6839 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.2994 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 0.6018 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 -1.3199 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -0.6679 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 1.7422 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 3.7296 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1288 4.7662 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3237 1.6805 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8902 -0.2364 1.3579 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 2 0 0 0 0 75 2 1 0 0 0 0 89 83 1 0 0 0 0 14 6 1 0 0 0 0 62 18 1 0 0 0 0 73 68 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 59 51 1 0 0 0 0 65 60 1 0 0 0 0 59 54 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 5 93 1 6 0 0 0 7 94 1 0 0 0 0 11 95 1 0 0 0 0 14 96 1 0 0 0 0 15 97 1 0 0 0 0 18 98 1 6 0 0 0 19 99 1 0 0 0 0 22100 1 6 0 0 0 24101 1 0 0 0 0 28102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 35105 1 1 0 0 0 36106 1 0 0 0 0 42107 1 0 0 0 0 46108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 61117 1 0 0 0 0 63118 1 0 0 0 0 66119 1 0 0 0 0 69120 1 0 0 0 0 70121 1 0 0 0 0 72122 1 0 0 0 0 73123 1 0 0 0 0 74124 1 0 0 0 0 74125 1 0 0 0 0 75126 1 6 0 0 0 78127 1 0 0 0 0 79128 1 1 0 0 0 82129 1 0 0 0 0 84130 1 0 0 0 0 85131 1 0 0 0 0 87132 1 0 0 0 0 88133 1 0 0 0 0 89134 1 0 0 0 0 M END > <DATABASE_ID> NP0023399 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])C3=C([H])N([H])C4=C(C([H])=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45+,46+,47+,48-/m0/s1 > <INCHI_KEY> FRRCHJPQSWYJSH-UHFFFAOYSA-N > <FORMULA> C61H45Cl6N7O15 > <MOLECULAR_WEIGHT> 1328.77 > <EXACT_MASS> 1325.11048 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 134 > <JCHEM_AVERAGE_POLARIZABILITY> 129.1067186239867 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{[(21R,24R,27R,30R)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentaazahexacyclo[30.2.2.1^{3,7}.0^{5,24}.0^{8,13}.0^{12,16}]heptatriaconta-1(34),3(37),4,6,8(13),9,11,15,32,35-decaen-30-yl]formamido}-2-(4-hydroxyphenyl)acetic acid > <ALOGPS_LOGP> 5.82 > <JCHEM_LOGP> 8.684587303 > <ALOGPS_LOGS> -6.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 4.591968927207202 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3568304835878604 > <JCHEM_PKA_STRONGEST_BASIC> -5.9592408439320765 > <JCHEM_POLAR_SURFACE_AREA> 346.34999999999997 > <JCHEM_REFRACTIVITY> 324.7116 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.15e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (S)-{[(21R,24R,27R,30R)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentaazahexacyclo[30.2.2.1^{3,7}.0^{5,24}.0^{8,13}.0^{12,16}]heptatriaconta-1(34),3(37),4,6,8(13),9,11,15,32,35-decaen-30-yl]formamido}(4-hydroxyphenyl)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023399 (Chloropeptin I)RDKit 3D 134143 0 0 0 0 0 0 0 0999 V2000 -5.1957 -1.2762 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -1.3836 0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.4050 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -3.6113 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -2.4234 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9281 -2.0207 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -2.9072 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.6172 -3.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -3.7377 -5.2772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.3577 -4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.0082 -5.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.4793 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 1.0887 -3.9215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.7798 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.9592 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.2324 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.4137 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.0087 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4772 -1.4675 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.6135 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -2.8517 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.7738 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8686 -0.4768 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.2040 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.6064 4.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.5227 5.3357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.3494 5.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.7418 7.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.3432 5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -0.6542 6.5758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.7430 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.1533 1.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.7939 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -1.6845 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.1600 0.8889 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5331 -0.0166 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -1.2940 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 -2.1415 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1238 -1.4761 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -0.4622 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5025 -2.7948 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 -2.9394 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 -4.1179 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2764 -4.1917 -4.6701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -5.2042 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 -6.4360 -4.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0279 -5.0873 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -6.5364 -2.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 -3.9210 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 1.5391 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 2.3226 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 2.1872 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 2.4596 1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 2.7775 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 3.1633 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.5831 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 3.5812 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 3.1510 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 2.7183 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 2.3371 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.9518 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.4385 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 1.3447 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 2.6825 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 3.2131 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 4.5661 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.7196 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.1452 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 2.9540 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.3094 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 1.8768 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 2.0986 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 2.7449 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.9581 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -0.4194 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3922 -0.9400 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -1.9224 1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 -0.2283 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7546 -0.5648 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1455 -1.3016 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3631 -1.7020 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5505 -1.5252 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 0.6064 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 1.7246 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2957 2.8272 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3296 2.8193 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1983 3.9166 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5186 1.7094 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6702 0.5936 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -2.2226 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.0435 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -0.4582 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -3.5665 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.9247 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -0.1115 -5.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.0849 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.3879 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7502 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.8469 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2415 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.4308 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.2459 7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -1.2768 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -2.2211 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.4231 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.7108 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2351 -2.0922 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1020 -6.5826 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -3.9104 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.1443 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 1.5552 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.9274 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 2.5010 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 3.9311 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.9228 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 3.2030 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2353 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.9113 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 5.2256 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 3.2334 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 2.3305 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.8745 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.8751 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 1.4296 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 0.6839 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.2994 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 0.6018 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 -1.3199 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -0.6679 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6408 1.7422 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 3.7296 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1288 4.7662 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3237 1.6805 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8902 -0.2364 1.3579 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 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 55 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 71 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 79 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 86 88 1 0 88 89 2 0 75 2 1 0 89 83 1 0 14 6 1 0 62 18 1 0 73 68 1 0 31 23 1 0 49 41 1 0 59 51 1 0 65 60 1 0 59 54 1 0 1 90 1 0 1 91 1 0 1 92 1 0 5 93 1 6 7 94 1 0 11 95 1 0 14 96 1 0 15 97 1 0 18 98 1 6 19 99 1 0 22100 1 6 24101 1 0 28102 1 0 31103 1 0 32104 1 0 35105 1 1 36106 1 0 42107 1 0 46108 1 0 49109 1 0 50110 1 0 50111 1 0 52112 1 0 53113 1 0 56114 1 0 57115 1 0 58116 1 0 61117 1 0 63118 1 0 66119 1 0 69120 1 0 70121 1 0 72122 1 0 73123 1 0 74124 1 0 74125 1 0 75126 1 6 78127 1 0 79128 1 1 82129 1 0 84130 1 0 85131 1 0 87132 1 0 88133 1 0 89134 1 0 M END PDB for NP0023399 (Chloropeptin I)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 -5.196 -1.276 2.333 0.00 0.00 C+0 HETATM 2 N UNK 0 -5.107 -1.384 0.855 0.00 0.00 N+0 HETATM 3 C UNK 0 -4.338 -2.405 0.269 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.830 -3.611 0.075 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.886 -2.423 -0.243 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.928 -2.021 -1.606 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.617 -2.907 -2.658 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.725 -2.617 -3.973 0.00 0.00 C+0 HETATM 9 Cl UNK 0 -2.324 -3.738 -5.277 0.00 0.00 Cl+0 HETATM 10 C UNK 0 -3.180 -1.358 -4.365 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.312 -1.008 -5.695 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.489 -0.479 -3.338 0.00 0.00 C+0 HETATM 13 Cl UNK 0 -4.103 1.089 -3.922 0.00 0.00 Cl+0 HETATM 14 C UNK 0 -3.372 -0.780 -2.025 0.00 0.00 C+0 HETATM 15 N UNK 0 -1.910 -1.959 0.698 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.789 -1.232 0.793 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.721 -0.414 1.832 0.00 0.00 O+0 HETATM 18 C UNK 0 0.518 -1.009 0.065 0.00 0.00 C+0 HETATM 19 N UNK 0 1.477 -1.468 1.062 0.00 0.00 N+0 HETATM 20 C UNK 0 2.849 -1.613 1.231 0.00 0.00 C+0 HETATM 21 O UNK 0 3.293 -2.852 0.977 0.00 0.00 O+0 HETATM 22 C UNK 0 3.989 -0.774 1.632 0.00 0.00 C+0 HETATM 23 C UNK 0 3.869 -0.477 3.129 0.00 0.00 C+0 HETATM 24 C UNK 0 2.723 0.204 3.523 0.00 0.00 C+0 HETATM 25 C UNK 0 2.530 0.606 4.790 0.00 0.00 C+0 HETATM 26 Cl UNK 0 1.108 1.523 5.336 0.00 0.00 Cl+0 HETATM 27 C UNK 0 3.481 0.349 5.794 0.00 0.00 C+0 HETATM 28 O UNK 0 3.322 0.742 7.105 0.00 0.00 O+0 HETATM 29 C UNK 0 4.617 -0.343 5.352 0.00 0.00 C+0 HETATM 30 Cl UNK 0 5.857 -0.654 6.576 0.00 0.00 Cl+0 HETATM 31 C UNK 0 4.803 -0.743 4.052 0.00 0.00 C+0 HETATM 32 N UNK 0 5.317 -1.153 1.364 0.00 0.00 N+0 HETATM 33 C UNK 0 6.517 -0.794 0.815 0.00 0.00 C+0 HETATM 34 O UNK 0 6.732 -1.685 -0.216 0.00 0.00 O+0 HETATM 35 C UNK 0 7.624 0.160 0.889 0.00 0.00 C+0 HETATM 36 N UNK 0 8.533 -0.017 -0.278 0.00 0.00 N+0 HETATM 37 C UNK 0 9.250 -1.294 -0.482 0.00 0.00 C+0 HETATM 38 O UNK 0 8.986 -2.142 0.372 0.00 0.00 O+0 HETATM 39 C UNK 0 10.124 -1.476 -1.580 0.00 0.00 C+0 HETATM 40 O UNK 0 10.607 -0.462 -2.162 0.00 0.00 O+0 HETATM 41 C UNK 0 10.502 -2.795 -2.088 0.00 0.00 C+0 HETATM 42 C UNK 0 11.568 -2.939 -2.954 0.00 0.00 C+0 HETATM 43 C UNK 0 11.861 -4.118 -3.595 0.00 0.00 C+0 HETATM 44 Cl UNK 0 13.276 -4.192 -4.670 0.00 0.00 Cl+0 HETATM 45 C UNK 0 11.097 -5.204 -3.397 0.00 0.00 C+0 HETATM 46 O UNK 0 11.339 -6.436 -4.030 0.00 0.00 O+0 HETATM 47 C UNK 0 10.028 -5.087 -2.533 0.00 0.00 C+0 HETATM 48 Cl UNK 0 9.018 -6.536 -2.331 0.00 0.00 Cl+0 HETATM 49 C UNK 0 9.731 -3.921 -1.892 0.00 0.00 C+0 HETATM 50 C UNK 0 7.732 1.539 1.381 0.00 0.00 C+0 HETATM 51 C UNK 0 6.412 2.323 1.154 0.00 0.00 C+0 HETATM 52 C UNK 0 5.520 2.187 2.204 0.00 0.00 C+0 HETATM 53 N UNK 0 4.312 2.460 1.786 0.00 0.00 N+0 HETATM 54 C UNK 0 4.389 2.777 0.437 0.00 0.00 C+0 HETATM 55 C UNK 0 3.503 3.163 -0.542 0.00 0.00 C+0 HETATM 56 C UNK 0 3.755 3.583 -1.833 0.00 0.00 C+0 HETATM 57 C UNK 0 5.094 3.581 -2.206 0.00 0.00 C+0 HETATM 58 C UNK 0 6.016 3.151 -1.279 0.00 0.00 C+0 HETATM 59 C UNK 0 5.761 2.718 0.050 0.00 0.00 C+0 HETATM 60 C UNK 0 2.126 2.337 -0.710 0.00 0.00 C+0 HETATM 61 C UNK 0 1.949 0.952 -0.555 0.00 0.00 C+0 HETATM 62 C UNK 0 0.677 0.439 -0.443 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.405 1.345 -0.525 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.198 2.683 -0.675 0.00 0.00 C+0 HETATM 65 C UNK 0 1.061 3.213 -0.779 0.00 0.00 C+0 HETATM 66 O UNK 0 1.279 4.566 -0.956 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.260 3.720 -0.705 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.532 3.145 -0.212 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.528 2.954 -1.098 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.772 2.309 -0.709 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.951 1.877 0.584 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.939 2.099 1.487 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.728 2.745 1.054 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.108 0.958 0.891 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.969 -0.419 0.204 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.392 -0.940 0.349 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.615 -1.922 1.042 0.00 0.00 O+0 HETATM 78 N UNK 0 -8.377 -0.228 -0.353 0.00 0.00 N+0 HETATM 79 C UNK 0 -9.755 -0.565 -0.327 0.00 0.00 C+0 HETATM 80 C UNK 0 -10.146 -1.302 -1.574 0.00 0.00 C+0 HETATM 81 O UNK 0 -9.363 -1.702 -2.425 0.00 0.00 O+0 HETATM 82 O UNK 0 -11.550 -1.525 -1.761 0.00 0.00 O+0 HETATM 83 C UNK 0 -10.632 0.606 -0.177 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.454 1.725 -0.943 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.296 2.827 -0.833 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.330 2.819 0.057 0.00 0.00 C+0 HETATM 87 O UNK 0 -13.198 3.917 0.194 0.00 0.00 O+0 HETATM 88 C UNK 0 -12.519 1.709 0.831 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.670 0.594 0.719 0.00 0.00 C+0 HETATM 90 H UNK 0 -4.970 -2.223 2.860 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.232 -1.044 2.652 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.567 -0.458 2.715 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.654 -3.567 -0.262 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.254 -3.925 -2.389 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.631 -0.112 -5.952 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.600 -0.085 -1.264 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.270 -2.388 1.681 0.00 0.00 H+0 HETATM 98 H UNK 0 0.396 -1.750 -0.768 0.00 0.00 H+0 HETATM 99 H UNK 0 0.919 -1.847 1.970 0.00 0.00 H+0 HETATM 100 H UNK 0 3.902 0.242 1.201 0.00 0.00 H+0 HETATM 101 H UNK 0 1.934 0.431 2.778 0.00 0.00 H+0 HETATM 102 H UNK 0 2.445 1.246 7.323 0.00 0.00 H+0 HETATM 103 H UNK 0 5.702 -1.277 3.759 0.00 0.00 H+0 HETATM 104 H UNK 0 5.425 -2.221 1.801 0.00 0.00 H+0 HETATM 105 H UNK 0 8.319 -0.423 1.674 0.00 0.00 H+0 HETATM 106 H UNK 0 8.663 0.711 -0.931 0.00 0.00 H+0 HETATM 107 H UNK 0 12.235 -2.092 -3.166 0.00 0.00 H+0 HETATM 108 H UNK 0 12.102 -6.583 -4.675 0.00 0.00 H+0 HETATM 109 H UNK 0 8.882 -3.910 -1.239 0.00 0.00 H+0 HETATM 110 H UNK 0 8.523 2.144 0.903 0.00 0.00 H+0 HETATM 111 H UNK 0 8.039 1.555 2.428 0.00 0.00 H+0 HETATM 112 H UNK 0 5.689 1.927 3.266 0.00 0.00 H+0 HETATM 113 H UNK 0 3.436 2.501 2.398 0.00 0.00 H+0 HETATM 114 H UNK 0 3.064 3.931 -2.551 0.00 0.00 H+0 HETATM 115 H UNK 0 5.408 3.923 -3.195 0.00 0.00 H+0 HETATM 116 H UNK 0 7.044 3.203 -1.672 0.00 0.00 H+0 HETATM 117 H UNK 0 2.855 0.235 -0.734 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.474 0.911 -0.648 0.00 0.00 H+0 HETATM 119 H UNK 0 0.537 5.226 -1.021 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.605 3.233 -2.176 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.409 2.330 -1.634 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.819 1.875 2.576 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.082 2.875 1.980 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.113 1.430 0.587 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.351 0.684 1.891 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.847 -0.299 -0.868 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.095 0.602 -0.938 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.925 -1.320 0.493 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.100 -0.668 -1.839 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.641 1.742 -1.633 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.160 3.730 -1.426 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.129 4.766 -0.339 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.324 1.681 1.558 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.890 -0.236 1.358 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 15 93 CONECT 6 5 7 14 CONECT 7 6 8 94 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 95 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 6 96 CONECT 15 5 16 97 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 62 98 CONECT 19 18 20 99 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 32 100 CONECT 23 22 24 31 CONECT 24 23 25 101 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 102 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 23 103 CONECT 32 22 33 104 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 50 105 CONECT 36 35 37 106 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 49 CONECT 42 41 43 107 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 108 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 41 109 CONECT 50 35 51 110 111 CONECT 51 50 52 59 CONECT 52 51 53 112 CONECT 53 52 54 113 CONECT 54 53 55 59 CONECT 55 54 56 60 CONECT 56 55 57 114 CONECT 57 56 58 115 CONECT 58 57 59 116 CONECT 59 58 51 54 CONECT 60 55 61 65 CONECT 61 60 62 117 CONECT 62 61 63 18 CONECT 63 62 64 118 CONECT 64 63 65 67 CONECT 65 64 66 60 CONECT 66 65 119 CONECT 67 64 68 CONECT 68 67 69 73 CONECT 69 68 70 120 CONECT 70 69 71 121 CONECT 71 70 72 74 CONECT 72 71 73 122 CONECT 73 72 68 123 CONECT 74 71 75 124 125 CONECT 75 74 76 2 126 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 127 CONECT 79 78 80 83 128 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 129 CONECT 83 79 84 89 CONECT 84 83 85 130 CONECT 85 84 86 131 CONECT 86 85 87 88 CONECT 87 86 132 CONECT 88 86 89 133 CONECT 89 88 83 134 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 5 CONECT 94 7 CONECT 95 11 CONECT 96 14 CONECT 97 15 CONECT 98 18 CONECT 99 19 CONECT 100 22 CONECT 101 24 CONECT 102 28 CONECT 103 31 CONECT 104 32 CONECT 105 35 CONECT 106 36 CONECT 107 42 CONECT 108 46 CONECT 109 49 CONECT 110 50 CONECT 111 50 CONECT 112 52 CONECT 113 53 CONECT 114 56 CONECT 115 57 CONECT 116 58 CONECT 117 61 CONECT 118 63 CONECT 119 66 CONECT 120 69 CONECT 121 70 CONECT 122 72 CONECT 123 73 CONECT 124 74 CONECT 125 74 CONECT 126 75 CONECT 127 78 CONECT 128 79 CONECT 129 82 CONECT 130 84 CONECT 131 85 CONECT 132 87 CONECT 133 88 CONECT 134 89 MASTER 0 0 0 0 0 0 0 0 134 0 286 0 END SMILES for NP0023399 (Chloropeptin I)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])C3=C([H])N([H])C4=C(C([H])=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0023399 (Chloropeptin I)InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45+,46+,47+,48-/m0/s1 3D Structure for NP0023399 (Chloropeptin I) | 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Synonyms |
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Chemical Formula | C61H45Cl6N7O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1328.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1325.11048 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{[(21R,24R,27R,30R)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentaazahexacyclo[30.2.2.1^{3,7}.0^{5,24}.0^{8,13}.0^{12,16}]heptatriaconta-1(34),3(37),4,6,8(13),9,11,15,32,35-decaen-30-yl]formamido}-2-(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (S)-{[(21R,24R,27R,30R)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentaazahexacyclo[30.2.2.1^{3,7}.0^{5,24}.0^{8,13}.0^{12,16}]heptatriaconta-1(34),3(37),4,6,8(13),9,11,15,32,35-decaen-30-yl]formamido}(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN1C(CC2=CC=C(OC3=CC4=CC(=C3O)C3=CC=CC5=C3NC=C5CC(NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)NC(C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)NC4C(=O)NC(C3=CC(Cl)=C(O)C(Cl)=C3)C1=O)C=C2)C(=O)NC(C(O)=O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FRRCHJPQSWYJSH-UHFFFAOYSA-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 | NPA005532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 17287147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16197565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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