Showing NP-Card for Apramide A (NP0003411)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003411 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Apramide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Apramide A is found in Lyngbya majuscula and Symploca.sp.. It was first documented in 2000 (PMID: 10978206). Based on a literature review very few articles have been published on (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N,2-dimethyloct-7-ynamide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003411 (Apramide A)Mrv1652307012117093D 149151 0 0 0 0 999 V2000 14.0679 1.0980 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2192 -0.0911 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4482 -1.4947 -0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7471 -2.0089 0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2473 -2.0034 0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5950 -0.7080 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0619 -0.8704 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6914 -1.8623 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -1.1320 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4481 -1.2812 2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -1.2354 1.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 -1.5217 3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -1.0420 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3644 -2.3518 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.0980 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 0.5348 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 0.6900 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.1490 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.8079 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1569 1.6339 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 2.6468 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.5040 0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -0.7087 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5751 -0.8605 2.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4268 -0.1142 1.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0257 0.1400 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4331 0.9263 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.2686 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 1.4238 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 2.1778 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.3239 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9790 0.3714 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8145 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 0.3597 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 1.5212 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -0.8092 -1.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8244 -2.0765 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -2.8608 -1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.6465 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -4.0096 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -2.0882 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2139 -1.0109 1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2596 -0.3264 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 0.8849 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 1.5954 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2832 1.0870 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2864 1.8102 4.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8428 1.2874 5.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8194 -0.1211 4.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 -0.8035 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9416 -1.9244 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 -1.2722 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4551 -2.2804 -1.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7173 -2.9950 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8265 -1.9497 -1.6314 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8772 -0.5997 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0260 0.5572 -1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0549 1.6584 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9266 1.5725 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7707 -0.1199 -3.9292 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -0.9383 -3.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1872 -1.0423 -3.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 0.0120 -4.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 2.6071 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7675 3.7809 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 2.5444 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 3.0802 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2833 4.2779 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 3.1242 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 2.1328 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0700 -2.0769 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5576 -1.6814 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0342 -1.3646 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1073 -3.0668 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8391 -2.5492 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 -2.7224 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 0.1055 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7946 -0.3824 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 0.1366 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 -2.8082 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -1.4654 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -2.0935 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -2.4725 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.6011 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 -0.6743 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.8262 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -2.0962 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 -2.9470 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -2.8827 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 -0.9268 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 0.2210 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 0.6470 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 1.9634 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -1.5523 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.5939 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.4744 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -1.9424 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.7758 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.8748 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.9094 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 3.2656 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.0227 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 1.8848 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.7405 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 2.0410 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 2.2448 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 1.2405 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -0.5308 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -3.9584 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -4.7153 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -4.3679 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 -2.9385 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.4798 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -0.2788 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3105 1.2793 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1140 2.5345 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3430 0.2975 5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6294 2.0034 5.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0821 1.2207 6.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2667 -0.4993 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 -1.7580 3.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -3.7223 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 -3.6354 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -2.2861 -2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2504 -2.6805 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4767 -1.8703 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1797 2.6513 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9302 2.4044 -4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -1.9710 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -1.9711 -3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -0.1201 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -1.1198 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -0.5124 -4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 0.7372 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 0.5281 -4.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.9650 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 4.2472 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 4.6321 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 3.5585 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 1.5594 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 2.7522 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 3.2917 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 3.2804 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 4.6542 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 4.0380 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 5.1394 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 2.9606 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 4.1857 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 2.4780 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 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 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 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 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 41 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 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 59 60 1 0 0 0 0 36 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 31 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 19 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 26 22 1 0 0 0 0 50 43 1 0 0 0 0 60 56 1 0 0 0 0 1 70 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 5 75 1 0 0 0 0 5 76 1 0 0 0 0 6 77 1 0 0 0 0 6 78 1 0 0 0 0 7 79 1 6 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 8 82 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 6 0 0 0 14 87 1 0 0 0 0 14 88 1 0 0 0 0 14 89 1 0 0 0 0 18 90 1 0 0 0 0 18 91 1 0 0 0 0 18 92 1 0 0 0 0 19 93 1 1 0 0 0 23 94 1 0 0 0 0 23 95 1 0 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 25 98 1 0 0 0 0 25 99 1 0 0 0 0 26100 1 6 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 30103 1 0 0 0 0 31104 1 1 0 0 0 35105 1 0 0 0 0 35106 1 0 0 0 0 35107 1 0 0 0 0 36108 1 6 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 1 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 44115 1 0 0 0 0 45116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 49120 1 0 0 0 0 50121 1 0 0 0 0 54122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 58127 1 0 0 0 0 59128 1 0 0 0 0 61129 1 6 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 63135 1 0 0 0 0 64136 1 1 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 66140 1 0 0 0 0 66141 1 0 0 0 0 66142 1 0 0 0 0 67143 1 1 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 69148 1 0 0 0 0 69149 1 0 0 0 0 M END 3D MOL for NP0003411 (Apramide A)RDKit 3D 149151 0 0 0 0 0 0 0 0999 V2000 14.0679 1.0980 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2192 -0.0911 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4482 -1.4947 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7471 -2.0089 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2473 -2.0034 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5950 -0.7080 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 -0.8704 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6914 -1.8623 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -1.1320 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4481 -1.2812 2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -1.2354 1.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 -1.5217 3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -1.0420 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3644 -2.3518 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.0980 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 0.5348 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 0.6900 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.1490 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.8079 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1569 1.6339 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 2.6468 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.5040 0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -0.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -0.8605 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -0.1142 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 0.1400 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4331 0.9263 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.2686 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 1.4238 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 2.1778 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.3239 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9790 0.3714 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8145 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 0.3597 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 1.5212 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -0.8092 -1.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8244 -2.0765 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -2.8608 -1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.6465 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -4.0096 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -2.0882 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2139 -1.0109 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 -0.3264 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 0.8849 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 1.5954 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2832 1.0870 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2864 1.8102 4.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8428 1.2874 5.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8194 -0.1211 4.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 -0.8035 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9416 -1.9244 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 -1.2722 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4551 -2.2804 -1.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7173 -2.9950 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8265 -1.9497 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8772 -0.5997 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0260 0.5572 -1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0549 1.6584 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9266 1.5725 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7707 -0.1199 -3.9292 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -0.9383 -3.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1872 -1.0423 -3.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 0.0120 -4.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 2.6071 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7675 3.7809 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 2.5444 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 3.0802 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2833 4.2779 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 3.1242 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 2.1328 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0700 -2.0769 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5576 -1.6814 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0342 -1.3646 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1073 -3.0668 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8391 -2.5492 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 -2.7224 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 0.1055 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7946 -0.3824 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 0.1366 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 -2.8082 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -1.4654 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -2.0935 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -2.4725 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.6011 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 -0.6743 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.8262 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0 0 0 0 0 0 5.0609 4.1857 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 2.4780 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 2 0 41 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 36 61 1 0 61 62 1 0 61 63 1 0 31 64 1 0 64 65 1 0 64 66 1 0 19 67 1 0 67 68 1 0 67 69 1 0 26 22 1 0 50 43 1 0 60 56 1 0 1 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 6 8 80 1 0 8 81 1 0 8 82 1 0 12 83 1 0 12 84 1 0 12 85 1 0 13 86 1 6 14 87 1 0 14 88 1 0 14 89 1 0 18 90 1 0 18 91 1 0 18 92 1 0 19 93 1 1 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 6 30101 1 0 30102 1 0 30103 1 0 31104 1 1 35105 1 0 35106 1 0 35107 1 0 36108 1 6 40109 1 0 40110 1 0 40111 1 0 41112 1 1 42113 1 0 42114 1 0 44115 1 0 45116 1 0 48117 1 0 48118 1 0 48119 1 0 49120 1 0 50121 1 0 54122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 58127 1 0 59128 1 0 61129 1 6 62130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 63135 1 0 64136 1 1 65137 1 0 65138 1 0 65139 1 0 66140 1 0 66141 1 0 66142 1 0 67143 1 1 68144 1 0 68145 1 0 68146 1 0 69147 1 0 69148 1 0 69149 1 0 M END 3D SDF for NP0003411 (Apramide A)Mrv1652307012117093D 149151 0 0 0 0 999 V2000 14.0679 1.0980 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2192 -0.0911 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4482 -1.4947 -0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7471 -2.0089 0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2473 -2.0034 0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5950 -0.7080 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0619 -0.8704 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6914 -1.8623 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -1.1320 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4481 -1.2812 2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -1.2354 1.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 -1.5217 3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -1.0420 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3644 -2.3518 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.0980 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 0.5348 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 0.6900 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.1490 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.8079 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1569 1.6339 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 2.6468 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.5040 0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -0.7087 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5751 -0.8605 2.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4268 -0.1142 1.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0257 0.1400 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4331 0.9263 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.2686 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 1.4238 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 2.1778 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.3239 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9790 0.3714 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8145 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 0.3597 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 1.5212 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -0.8092 -1.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8244 -2.0765 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -2.8608 -1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.6465 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -4.0096 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -2.0882 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2139 -1.0109 1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2596 -0.3264 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 0.8849 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 1.5954 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2832 1.0870 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2864 1.8102 4.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8428 1.2874 5.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 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-1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 2.1328 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0700 -2.0769 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5576 -1.6814 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0342 -1.3646 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1073 -3.0668 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8391 -2.5492 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 -2.7224 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 0.1055 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7946 -0.3824 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 0.1366 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 -2.8082 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -1.4654 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -2.0935 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -2.4725 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.6011 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 -0.6743 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.8262 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -2.0962 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 -2.9470 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -2.8827 0.0305 H 0 0 0 0 0 0 0 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1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 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 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 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 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 41 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 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 59 60 1 0 0 0 0 36 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 31 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 19 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 26 22 1 0 0 0 0 50 43 1 0 0 0 0 60 56 1 0 0 0 0 1 70 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 5 75 1 0 0 0 0 5 76 1 0 0 0 0 6 77 1 0 0 0 0 6 78 1 0 0 0 0 7 79 1 6 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 8 82 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 6 0 0 0 14 87 1 0 0 0 0 14 88 1 0 0 0 0 14 89 1 0 0 0 0 18 90 1 0 0 0 0 18 91 1 0 0 0 0 18 92 1 0 0 0 0 19 93 1 1 0 0 0 23 94 1 0 0 0 0 23 95 1 0 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 25 98 1 0 0 0 0 25 99 1 0 0 0 0 26100 1 6 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 30103 1 0 0 0 0 31104 1 1 0 0 0 35105 1 0 0 0 0 35106 1 0 0 0 0 35107 1 0 0 0 0 36108 1 6 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 1 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 44115 1 0 0 0 0 45116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 49120 1 0 0 0 0 50121 1 0 0 0 0 54122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 58127 1 0 0 0 0 59128 1 0 0 0 0 61129 1 6 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 63135 1 0 0 0 0 64136 1 1 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 66140 1 0 0 0 0 66141 1 0 0 0 0 66142 1 0 0 0 0 67143 1 1 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 69148 1 0 0 0 0 69149 1 0 0 0 0 M END > <DATABASE_ID> NP0003411 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1 > <INCHI_KEY> DFHDGRZCTHONRC-RBFNLMEMSA-N > <FORMULA> C52H80N8O8S > <MOLECULAR_WEIGHT> 977.32 > <EXACT_MASS> 976.581982742 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 149 > <JCHEM_AVERAGE_POLARIZABILITY> 109.47370682195277 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-[(1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N,2-dimethyloct-7-ynamide > <ALOGPS_LOGP> 5.09 > <JCHEM_LOGP> 4.8657795276666675 > <ALOGPS_LOGS> -5.50 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 2.188143824354263 > <JCHEM_POLAR_SURFACE_AREA> 164.29000000000002 > <JCHEM_REFRACTIVITY> 268.1012999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.09e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-[(1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N,2-dimethyloct-7-ynamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003411 (Apramide A)RDKit 3D 149151 0 0 0 0 0 0 0 0999 V2000 14.0679 1.0980 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2192 -0.0911 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4482 -1.4947 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7471 -2.0089 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2473 -2.0034 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5950 -0.7080 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 -0.8704 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6914 -1.8623 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -1.1320 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4481 -1.2812 2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -1.2354 1.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 -1.5217 3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -1.0420 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3644 -2.3518 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.0980 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 0.5348 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 0.6900 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.1490 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.8079 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1569 1.6339 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 2.6468 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.5040 0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -0.7087 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -0.8605 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -0.1142 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 0.1400 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4331 0.9263 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.2686 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 1.4238 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 2.1778 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.3239 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9790 0.3714 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8145 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 0.3597 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 1.5212 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -0.8092 -1.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8244 -2.0765 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -2.8608 -1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.6465 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -4.0096 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -2.0882 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2139 -1.0109 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 -0.3264 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 0.8849 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 1.5954 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2832 1.0870 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2864 1.8102 4.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8428 1.2874 5.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8194 -0.1211 4.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 -0.8035 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9416 -1.9244 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 -1.2722 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4551 -2.2804 -1.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7173 -2.9950 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8265 -1.9497 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8772 -0.5997 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0260 0.5572 -1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0549 1.6584 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9266 1.5725 -3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7707 -0.1199 -3.9292 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -0.9383 -3.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1872 -1.0423 -3.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 0.0120 -4.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 2.6071 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7675 3.7809 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 2.5444 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 3.0802 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2833 4.2779 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 3.1242 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 2.1328 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0700 -2.0769 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5576 -1.6814 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0342 -1.3646 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1073 -3.0668 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8391 -2.5492 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 -2.7224 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 0.1055 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7946 -0.3824 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6452 0.1366 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 -2.8082 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -1.4654 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -2.0935 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -2.4725 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.6011 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 -0.6743 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.8262 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -2.0962 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 -2.9470 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -2.8827 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 -0.9268 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 0.2210 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 0.6470 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 1.9634 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -1.5523 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.5939 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.4744 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -1.9424 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.7758 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.8748 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.9094 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 3.2656 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.0227 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 1.8848 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.7405 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 2.0410 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 2.2448 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 1.2405 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -0.5308 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -3.9584 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -4.7153 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -4.3679 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 -2.9385 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.4798 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -0.2788 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3105 1.2793 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1140 2.5345 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3430 0.2975 5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6294 2.0034 5.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0821 1.2207 6.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2667 -0.4993 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 -1.7580 3.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -3.7223 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 -3.6354 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -2.2861 -2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2504 -2.6805 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4767 -1.8703 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1797 2.6513 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9302 2.4044 -4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -1.9710 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -1.9711 -3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -0.1201 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -1.1198 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -0.5124 -4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 0.7372 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 0.5281 -4.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.9650 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 4.2472 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 4.6321 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 3.5585 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 1.5594 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 2.7522 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 3.2917 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 3.2804 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 4.6542 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 4.0380 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 5.1394 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 2.9606 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 4.1857 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 2.4780 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 2 0 41 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 36 61 1 0 61 62 1 0 61 63 1 0 31 64 1 0 64 65 1 0 64 66 1 0 19 67 1 0 67 68 1 0 67 69 1 0 26 22 1 0 50 43 1 0 60 56 1 0 1 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 6 8 80 1 0 8 81 1 0 8 82 1 0 12 83 1 0 12 84 1 0 12 85 1 0 13 86 1 6 14 87 1 0 14 88 1 0 14 89 1 0 18 90 1 0 18 91 1 0 18 92 1 0 19 93 1 1 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 6 30101 1 0 30102 1 0 30103 1 0 31104 1 1 35105 1 0 35106 1 0 35107 1 0 36108 1 6 40109 1 0 40110 1 0 40111 1 0 41112 1 1 42113 1 0 42114 1 0 44115 1 0 45116 1 0 48117 1 0 48118 1 0 48119 1 0 49120 1 0 50121 1 0 54122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 58127 1 0 59128 1 0 61129 1 6 62130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 63135 1 0 64136 1 1 65137 1 0 65138 1 0 65139 1 0 66140 1 0 66141 1 0 66142 1 0 67143 1 1 68144 1 0 68145 1 0 68146 1 0 69147 1 0 69148 1 0 69149 1 0 M END PDB for NP0003411 (Apramide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.068 1.098 -1.151 0.00 0.00 C+0 HETATM 2 C UNK 0 14.219 -0.091 -0.939 0.00 0.00 C+0 HETATM 3 C UNK 0 14.448 -1.495 -0.685 0.00 0.00 C+0 HETATM 4 C UNK 0 13.747 -2.009 0.517 0.00 0.00 C+0 HETATM 5 C UNK 0 12.247 -2.003 0.409 0.00 0.00 C+0 HETATM 6 C UNK 0 11.595 -0.708 0.142 0.00 0.00 C+0 HETATM 7 C UNK 0 10.062 -0.870 0.160 0.00 0.00 C+0 HETATM 8 C UNK 0 9.691 -1.862 -0.886 0.00 0.00 C+0 HETATM 9 C UNK 0 9.579 -1.132 1.517 0.00 0.00 C+0 HETATM 10 O UNK 0 10.448 -1.281 2.443 0.00 0.00 O+0 HETATM 11 N UNK 0 8.242 -1.235 1.905 0.00 0.00 N+0 HETATM 12 C UNK 0 7.899 -1.522 3.288 0.00 0.00 C+0 HETATM 13 C UNK 0 7.162 -1.042 0.953 0.00 0.00 C+0 HETATM 14 C UNK 0 6.364 -2.352 0.949 0.00 0.00 C+0 HETATM 15 C UNK 0 6.307 0.098 1.349 0.00 0.00 C+0 HETATM 16 O UNK 0 6.384 0.535 2.517 0.00 0.00 O+0 HETATM 17 N UNK 0 5.419 0.690 0.418 0.00 0.00 N+0 HETATM 18 C UNK 0 5.355 0.149 -0.918 0.00 0.00 C+0 HETATM 19 C UNK 0 4.570 1.808 0.758 0.00 0.00 C+0 HETATM 20 C UNK 0 3.157 1.634 0.411 0.00 0.00 C+0 HETATM 21 O UNK 0 2.606 2.647 -0.146 0.00 0.00 O+0 HETATM 22 N UNK 0 2.403 0.504 0.632 0.00 0.00 N+0 HETATM 23 C UNK 0 2.796 -0.709 1.353 0.00 0.00 C+0 HETATM 24 C UNK 0 1.575 -0.861 2.279 0.00 0.00 C+0 HETATM 25 C UNK 0 0.427 -0.114 1.552 0.00 0.00 C+0 HETATM 26 C UNK 0 1.026 0.140 0.242 0.00 0.00 C+0 HETATM 27 C UNK 0 0.433 0.926 -0.791 0.00 0.00 C+0 HETATM 28 O UNK 0 1.320 1.269 -1.720 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.826 1.424 -1.074 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.024 2.178 -2.328 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.051 1.324 -0.254 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.979 0.371 -0.804 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.403 -0.815 -0.971 0.00 0.00 O+0 HETATM 34 N UNK 0 -4.309 0.360 -1.206 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.158 1.521 -1.113 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.945 -0.809 -1.819 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.824 -2.076 -1.161 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.872 -2.861 -1.596 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.572 -2.647 -0.101 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.134 -4.010 0.308 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.673 -2.088 0.613 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.214 -1.011 1.547 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.260 -0.326 2.309 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.743 0.885 1.836 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.732 1.595 2.467 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.283 1.087 3.637 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.286 1.810 4.273 0.00 0.00 O+0 HETATM 48 C UNK 0 -10.843 1.287 5.461 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.819 -0.121 4.132 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.822 -0.804 3.466 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.942 -1.924 -0.057 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.819 -1.272 0.698 0.00 0.00 O+0 HETATM 53 N UNK 0 -8.455 -2.280 -1.276 0.00 0.00 N+0 HETATM 54 C UNK 0 -7.717 -2.995 -2.277 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.826 -1.950 -1.631 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.877 -0.600 -2.297 0.00 0.00 C+0 HETATM 57 N UNK 0 -10.026 0.557 -1.670 0.00 0.00 N+0 HETATM 58 C UNK 0 -10.055 1.658 -2.343 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.927 1.573 -3.709 0.00 0.00 C+0 HETATM 60 S UNK 0 -9.771 -0.120 -3.929 0.00 0.00 S+0 HETATM 61 C UNK 0 -4.620 -0.938 -3.298 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.187 -1.042 -3.668 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.403 0.012 -4.157 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.414 2.607 0.345 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.768 3.781 -0.463 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.199 2.544 1.634 0.00 0.00 C+0 HETATM 67 C UNK 0 5.168 3.080 0.176 0.00 0.00 C+0 HETATM 68 C UNK 0 4.283 4.278 0.578 0.00 0.00 C+0 HETATM 69 C UNK 0 5.274 3.124 -1.302 0.00 0.00 C+0 HETATM 70 H UNK 0 13.925 2.133 -1.317 0.00 0.00 H+0 HETATM 71 H UNK 0 14.070 -2.077 -1.590 0.00 0.00 H+0 HETATM 72 H UNK 0 15.558 -1.681 -0.633 0.00 0.00 H+0 HETATM 73 H UNK 0 14.034 -1.365 1.413 0.00 0.00 H+0 HETATM 74 H UNK 0 14.107 -3.067 0.730 0.00 0.00 H+0 HETATM 75 H UNK 0 11.839 -2.549 1.316 0.00 0.00 H+0 HETATM 76 H UNK 0 11.957 -2.722 -0.419 0.00 0.00 H+0 HETATM 77 H UNK 0 11.871 0.106 0.819 0.00 0.00 H+0 HETATM 78 H UNK 0 11.795 -0.382 -0.928 0.00 0.00 H+0 HETATM 79 H UNK 0 9.645 0.137 -0.156 0.00 0.00 H+0 HETATM 80 H UNK 0 9.338 -2.808 -0.430 0.00 0.00 H+0 HETATM 81 H UNK 0 8.954 -1.465 -1.641 0.00 0.00 H+0 HETATM 82 H UNK 0 10.579 -2.094 -1.548 0.00 0.00 H+0 HETATM 83 H UNK 0 8.332 -2.473 3.647 0.00 0.00 H+0 HETATM 84 H UNK 0 6.803 -1.601 3.433 0.00 0.00 H+0 HETATM 85 H UNK 0 8.293 -0.674 3.889 0.00 0.00 H+0 HETATM 86 H UNK 0 7.529 -0.826 -0.043 0.00 0.00 H+0 HETATM 87 H UNK 0 5.300 -2.096 1.072 0.00 0.00 H+0 HETATM 88 H UNK 0 6.660 -2.947 1.867 0.00 0.00 H+0 HETATM 89 H UNK 0 6.630 -2.883 0.031 0.00 0.00 H+0 HETATM 90 H UNK 0 5.678 -0.927 -0.914 0.00 0.00 H+0 HETATM 91 H UNK 0 4.307 0.221 -1.321 0.00 0.00 H+0 HETATM 92 H UNK 0 6.087 0.647 -1.579 0.00 0.00 H+0 HETATM 93 H UNK 0 4.746 1.963 1.871 0.00 0.00 H+0 HETATM 94 H UNK 0 2.858 -1.552 0.645 0.00 0.00 H+0 HETATM 95 H UNK 0 3.698 -0.594 1.947 0.00 0.00 H+0 HETATM 96 H UNK 0 1.751 -0.474 3.278 0.00 0.00 H+0 HETATM 97 H UNK 0 1.378 -1.942 2.336 0.00 0.00 H+0 HETATM 98 H UNK 0 0.255 0.776 2.156 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.396 -0.875 1.590 0.00 0.00 H+0 HETATM 100 H UNK 0 1.183 -0.909 -0.253 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.870 3.266 -2.186 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.998 2.023 -2.779 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.185 1.885 -3.035 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.617 0.741 0.672 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.021 2.041 -0.195 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.987 2.245 -1.967 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.245 1.240 -1.280 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.072 -0.531 -1.890 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.053 -3.958 0.564 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.253 -4.715 -0.530 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.711 -4.368 1.170 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.965 -2.938 1.409 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.537 -1.480 2.346 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.541 -0.279 1.075 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.311 1.279 0.926 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.114 2.535 2.108 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.343 0.298 5.292 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.629 2.003 5.850 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.082 1.221 6.279 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.267 -0.499 5.051 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.486 -1.758 3.893 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.024 -3.722 -1.830 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.411 -3.635 -2.910 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.261 -2.286 -2.997 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.250 -2.680 -2.349 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.477 -1.870 -0.735 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.180 2.651 -1.860 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.930 2.404 -4.439 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.051 -1.971 -3.556 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.671 -1.971 -3.356 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.598 -0.120 -3.479 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.095 -1.120 -4.823 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.126 -0.512 -4.826 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.020 0.737 -3.591 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.698 0.528 -4.855 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.341 2.965 0.798 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.688 4.247 0.026 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.043 4.632 -0.451 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.117 3.559 -1.480 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.732 1.559 1.766 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.643 2.752 2.542 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.042 3.292 1.604 0.00 0.00 H+0 HETATM 143 H UNK 0 6.159 3.280 0.628 0.00 0.00 H+0 HETATM 144 H UNK 0 3.735 4.654 -0.292 0.00 0.00 H+0 HETATM 145 H UNK 0 3.601 4.038 1.398 0.00 0.00 H+0 HETATM 146 H UNK 0 4.921 5.139 0.922 0.00 0.00 H+0 HETATM 147 H UNK 0 6.329 2.961 -1.678 0.00 0.00 H+0 HETATM 148 H UNK 0 5.061 4.186 -1.660 0.00 0.00 H+0 HETATM 149 H UNK 0 4.618 2.478 -1.876 0.00 0.00 H+0 CONECT 1 2 70 CONECT 2 1 3 CONECT 3 2 4 71 72 CONECT 4 3 5 73 74 CONECT 5 4 6 75 76 CONECT 6 5 7 77 78 CONECT 7 6 8 9 79 CONECT 8 7 80 81 82 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 83 84 85 CONECT 13 11 14 15 86 CONECT 14 13 87 88 89 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 90 91 92 CONECT 19 17 20 67 93 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 26 CONECT 23 22 24 94 95 CONECT 24 23 25 96 97 CONECT 25 24 26 98 99 CONECT 26 25 27 22 100 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 101 102 103 CONECT 31 29 32 64 104 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 105 106 107 CONECT 36 34 37 61 108 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 109 110 111 CONECT 41 39 42 51 112 CONECT 42 41 43 113 114 CONECT 43 42 44 50 CONECT 44 43 45 115 CONECT 45 44 46 116 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 117 118 119 CONECT 49 46 50 120 CONECT 50 49 43 121 CONECT 51 41 52 53 CONECT 52 51 CONECT 53 51 54 55 CONECT 54 53 122 123 124 CONECT 55 53 56 125 126 CONECT 56 55 57 60 CONECT 57 56 58 CONECT 58 57 59 127 CONECT 59 58 60 128 CONECT 60 59 56 CONECT 61 36 62 63 129 CONECT 62 61 130 131 132 CONECT 63 61 133 134 135 CONECT 64 31 65 66 136 CONECT 65 64 137 138 139 CONECT 66 64 140 141 142 CONECT 67 19 68 69 143 CONECT 68 67 144 145 146 CONECT 69 67 147 148 149 CONECT 70 1 CONECT 71 3 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 5 CONECT 76 5 CONECT 77 6 CONECT 78 6 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 8 CONECT 83 12 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 14 CONECT 90 18 CONECT 91 18 CONECT 92 18 CONECT 93 19 CONECT 94 23 CONECT 95 23 CONECT 96 24 CONECT 97 24 CONECT 98 25 CONECT 99 25 CONECT 100 26 CONECT 101 30 CONECT 102 30 CONECT 103 30 CONECT 104 31 CONECT 105 35 CONECT 106 35 CONECT 107 35 CONECT 108 36 CONECT 109 40 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 44 CONECT 116 45 CONECT 117 48 CONECT 118 48 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 54 CONECT 123 54 CONECT 124 54 CONECT 125 55 CONECT 126 55 CONECT 127 58 CONECT 128 59 CONECT 129 61 CONECT 130 62 CONECT 131 62 CONECT 132 62 CONECT 133 63 CONECT 134 63 CONECT 135 63 CONECT 136 64 CONECT 137 65 CONECT 138 65 CONECT 139 65 CONECT 140 66 CONECT 141 66 CONECT 142 66 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 68 CONECT 147 69 CONECT 148 69 CONECT 149 69 MASTER 0 0 0 0 0 0 0 0 149 0 302 0 END SMILES for NP0003411 (Apramide A)[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003411 (Apramide A)InChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1 3D Structure for NP0003411 (Apramide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C52H80N8O8S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 977.3200 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 976.58198 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-[(1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N,2-dimethyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-[(1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N,2-dimethyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC=C(C[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)CCCCC#C)C(=O)N(C)CC2=NC=CS2)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DFHDGRZCTHONRC-RBFNLMEMSA-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 | NPA019502 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8828872 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10653516 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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