Showing NP-Card for Pamamycin-621B (NP0022209)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:25:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022209 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pamamycin-621B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pamamycin-621B is found in Streptomyces and Streptomyces alboniger. It was first documented in 1995 (PMID: 7490225). Based on a literature review very few articles have been published on Pamamycin-621B (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022209 (Pamamycin-621B)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 8.1255 0.4472 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.4748 -1.4541 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5258 1.4931 -0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1541 1.6992 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6749 0.5804 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.0031 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.4022 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.4006 2.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5525 -1.9551 1.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7790 -1.1491 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.3284 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2351 -2.2955 3.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8743 -2.1202 2.4622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2236 -2.7496 1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1865 -2.6859 0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0688 -1.9085 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2701 -2.8601 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3640 -3.3574 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.2693 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5469 -1.9407 2.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 -0.5489 2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9194 -0.5631 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2912 0.8316 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0693 1.0346 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3726 2.5202 -0.8956 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1691 3.1054 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4870 4.5757 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 0.3629 -1.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.0260 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 1.1092 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.1087 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.8084 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.4506 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 1.5018 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 0.7641 -1.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 2.1672 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.5818 -1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8884 -0.0954 -2.6743 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3219 0.2867 -2.3707 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1506 1.1742 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8969 1.7850 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.1434 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6690 3.5406 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -2.1021 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 -0.3181 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 0.1394 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4511 1.4316 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 0.8050 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.5457 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 1.3694 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 2.4914 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 2.6179 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.3645 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -3.0155 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -1.9920 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.6508 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -1.0663 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -0.1504 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -3.3581 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -1.5151 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.2702 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.7022 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.0492 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.8091 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.3062 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -3.7381 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.8190 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -3.7377 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -2.9517 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -4.4724 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -3.1196 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.0024 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.8887 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.6478 2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.4361 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.2554 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -1.2500 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 1.3026 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.4560 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 0.6165 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.6318 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 3.0807 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 2.5916 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 3.1041 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 5.0563 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 5.1209 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 4.6399 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.4506 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 -1.2984 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -1.5923 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 2.0656 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 1.2335 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.5033 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.0848 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 2.2871 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.9350 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.2978 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.0510 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.3926 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.1804 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7775 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.6534 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 0.4817 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 2.2498 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.4999 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 3.9092 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.2186 -0.4001 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 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 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 31 1 0 0 0 0 16 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 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 14 44 1 0 0 0 0 42 4 1 0 0 0 0 44 11 1 0 0 0 0 31 19 1 0 0 0 0 41 37 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 1 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 1 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 1 0 0 0 17 68 1 1 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 1 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 1 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 1 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 35 94 1 6 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 1 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 40103 1 1 0 0 0 42104 1 6 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 43107 1 0 0 0 0 M END 3D MOL for NP0022209 (Pamamycin-621B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 8.1255 0.4472 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.4748 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 1.4931 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.6992 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6749 0.5804 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.0031 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.4022 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.4006 2.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5525 -1.9551 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -1.1491 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.3284 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2351 -2.2955 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.1202 2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -2.7496 1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1865 -2.6859 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -1.9085 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2701 -2.8601 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3640 -3.3574 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.2693 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5469 -1.9407 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -0.5489 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 -0.5631 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2912 0.8316 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 1.0346 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3726 2.5202 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1691 3.1054 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4870 4.5757 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 0.3629 -1.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.0260 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 1.1092 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.1087 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.8084 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.4506 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 1.5018 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 0.7641 -1.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 2.1672 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.5818 -1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8884 -0.0954 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.2867 -2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 1.1742 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8969 1.7850 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.1434 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6690 3.5406 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -2.1021 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 -0.3181 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 0.1394 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4511 1.4316 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 0.8050 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.5457 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 1.3694 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 2.4914 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 2.6179 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.3645 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -3.0155 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -1.9920 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.6508 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -1.0663 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -0.1504 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -3.3581 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -1.5151 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.2702 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.7022 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.0492 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.8091 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.3062 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -3.7381 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.8190 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -3.7377 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -2.9517 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -4.4724 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -3.1196 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.0024 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.8887 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.6478 2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.4361 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.2554 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -1.2500 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 1.3026 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.4560 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 0.6165 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.6318 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 3.0807 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 2.5916 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 3.1041 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 5.0563 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 5.1209 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 4.6399 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.4506 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 -1.2984 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -1.5923 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 2.0656 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 1.2335 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.5033 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.0848 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 2.2871 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.9350 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.2978 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.0510 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.3926 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.1804 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7775 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.6534 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 0.4817 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 2.2498 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.4999 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 3.9092 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.2186 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 22 31 1 0 16 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 14 44 1 0 42 4 1 0 44 11 1 0 31 19 1 0 41 37 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 1 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 6 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 1 15 65 1 0 15 66 1 0 16 67 1 1 17 68 1 1 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 1 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 1 23 78 1 0 23 79 1 0 24 80 1 1 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 27 87 1 0 29 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 35 94 1 6 36 95 1 0 36 96 1 0 36 97 1 0 37 98 1 1 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 1 42104 1 6 43105 1 0 43106 1 0 43107 1 0 M END 3D SDF for NP0022209 (Pamamycin-621B)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 8.1255 0.4472 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.4748 -1.4541 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5258 1.4931 -0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1541 1.6992 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6749 0.5804 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.0031 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.4022 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.4006 2.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5525 -1.9551 1.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7790 -1.1491 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.3284 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2351 -2.2955 3.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8743 -2.1202 2.4622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2236 -2.7496 1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1865 -2.6859 0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0688 -1.9085 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2701 -2.8601 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3640 -3.3574 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.2693 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5469 -1.9407 2.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 -0.5489 2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9194 -0.5631 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2912 0.8316 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0693 1.0346 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3726 2.5202 -0.8956 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1691 3.1054 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4870 4.5757 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 0.3629 -1.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.0260 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 1.1092 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.1087 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.8084 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.4506 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 1.5018 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 0.7641 -1.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 2.1672 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.5818 -1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8884 -0.0954 -2.6743 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3219 0.2867 -2.3707 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1506 1.1742 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8969 1.7850 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.1434 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6690 3.5406 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -2.1021 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 -0.3181 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 0.1394 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4511 1.4316 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 0.8050 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.5457 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 1.3694 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 2.4914 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 2.6179 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.3645 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -3.0155 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -1.9920 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.6508 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -1.0663 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -0.1504 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -3.3581 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -1.5151 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.2702 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.7022 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.0492 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.8091 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.3062 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -3.7381 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.8190 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -3.7377 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -2.9517 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -4.4724 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -3.1196 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.0024 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.8887 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.6478 2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.4361 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.2554 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -1.2500 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 1.3026 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.4560 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 0.6165 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.6318 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 3.0807 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 2.5916 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 3.1041 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 5.0563 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 5.1209 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 4.6399 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.4506 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 -1.2984 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -1.5923 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 2.0656 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 1.2335 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.5033 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.0848 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 2.2871 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.9350 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.2978 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.0510 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.3926 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.1804 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7775 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.6534 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 0.4817 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 2.2498 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.4999 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 3.9092 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.2186 -0.4001 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 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 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 31 1 0 0 0 0 16 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 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 14 44 1 0 0 0 0 42 4 1 0 0 0 0 44 11 1 0 0 0 0 31 19 1 0 0 0 0 41 37 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 1 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 1 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 1 0 0 0 17 68 1 1 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 1 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 1 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 1 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 35 94 1 6 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 1 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 40103 1 1 0 0 0 42104 1 6 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 43107 1 0 0 0 0 M END > <DATABASE_ID> NP0022209 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-26-14-16-30(40-26)23(5)34-21-27-15-17-33(41-27)28(11-3)36(39)43-29(13-10-2)22(4)31-18-19-32(42-31)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32+,33+,34+/m0/s1 > <INCHI_KEY> MWWWOGLKNLXVDE-SAONEBKISA-N > <FORMULA> C36H63NO7 > <MOLECULAR_WEIGHT> 621.9 > <EXACT_MASS> 621.460453373 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 73.09794102202875 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <ALOGPS_LOGP> 5.99 > <JCHEM_LOGP> 6.731619554333333 > <ALOGPS_LOGS> -6.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 10.000910404141727 > <JCHEM_POLAR_SURFACE_AREA> 83.53 > <JCHEM_REFRACTIVITY> 171.7022 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.00e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022209 (Pamamycin-621B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 8.1255 0.4472 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.4748 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 1.4931 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.6992 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6749 0.5804 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.0031 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.4022 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.4006 2.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5525 -1.9551 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -1.1491 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.3284 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2351 -2.2955 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.1202 2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -2.7496 1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1865 -2.6859 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -1.9085 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2701 -2.8601 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3640 -3.3574 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.2693 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5469 -1.9407 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -0.5489 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 -0.5631 0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2912 0.8316 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 1.0346 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3726 2.5202 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1691 3.1054 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4870 4.5757 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 0.3629 -1.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.0260 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 1.1092 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.1087 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.8084 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.4506 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 1.5018 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 0.7641 -1.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 2.1672 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.5818 -1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8884 -0.0954 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.2867 -2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 1.1742 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8969 1.7850 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.1434 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6690 3.5406 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -2.1021 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 -0.3181 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 0.1394 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4511 1.4316 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 0.8050 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.5457 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 1.3694 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 2.4914 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 2.6179 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.3645 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -3.0155 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -1.9920 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.6508 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -1.0663 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -0.1504 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -3.3581 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -1.5151 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.2702 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.7022 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.0492 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.8091 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.3062 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -3.7381 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.8190 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -3.7377 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -2.9517 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -4.4724 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -3.1196 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.0024 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.8887 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.6478 2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.4361 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.2554 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -1.2500 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 1.3026 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.4560 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 0.6165 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.6318 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 3.0807 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1322 2.5916 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 3.1041 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7591 5.0563 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 5.1209 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 4.6399 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.4506 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 -1.2984 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -1.5923 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 2.0656 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 1.2335 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.5033 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.0848 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 2.2871 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.9350 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.2978 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.0510 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.3926 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.1804 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7775 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.6534 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 0.4817 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 2.2498 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.4999 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 3.9092 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.2186 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 22 31 1 0 16 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 14 44 1 0 42 4 1 0 44 11 1 0 31 19 1 0 41 37 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 1 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 6 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 1 15 65 1 0 15 66 1 0 16 67 1 1 17 68 1 1 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 1 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 1 23 78 1 0 23 79 1 0 24 80 1 1 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 27 87 1 0 29 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 35 94 1 6 36 95 1 0 36 96 1 0 36 97 1 0 37 98 1 1 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 1 42104 1 6 43105 1 0 43106 1 0 43107 1 0 M END PDB for NP0022209 (Pamamycin-621B)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 8.126 0.447 -1.867 0.00 0.00 C+0 HETATM 2 C UNK 0 6.640 0.475 -1.454 0.00 0.00 C+0 HETATM 3 C UNK 0 6.526 1.493 -0.386 0.00 0.00 C+0 HETATM 4 C UNK 0 5.154 1.699 0.204 0.00 0.00 C+0 HETATM 5 O UNK 0 4.675 0.580 0.784 0.00 0.00 O+0 HETATM 6 C UNK 0 3.997 -0.003 1.726 0.00 0.00 C+0 HETATM 7 O UNK 0 3.010 0.402 2.459 0.00 0.00 O+0 HETATM 8 C UNK 0 4.333 -1.401 2.114 0.00 0.00 C+0 HETATM 9 C UNK 0 5.553 -1.955 1.448 0.00 0.00 C+0 HETATM 10 C UNK 0 6.779 -1.149 1.757 0.00 0.00 C+0 HETATM 11 C UNK 0 3.159 -2.328 1.979 0.00 0.00 C+0 HETATM 12 C UNK 0 2.235 -2.296 3.158 0.00 0.00 C+0 HETATM 13 C UNK 0 0.874 -2.120 2.462 0.00 0.00 C+0 HETATM 14 C UNK 0 1.224 -2.750 1.140 0.00 0.00 C+0 HETATM 15 C UNK 0 0.187 -2.686 0.086 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.069 -1.909 0.461 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.270 -2.860 0.291 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.364 -3.357 -1.130 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.553 -2.269 0.805 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.547 -1.941 2.246 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.141 -0.549 2.292 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.919 -0.563 0.931 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.291 0.832 0.590 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.069 1.035 -0.640 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.373 2.520 -0.896 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.169 3.105 0.233 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.487 4.576 -0.023 0.00 0.00 C+0 HETATM 28 N UNK 0 -5.712 0.363 -1.804 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.841 -1.026 -1.952 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.898 1.109 -3.037 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.908 -1.109 0.145 0.00 0.00 O+0 HETATM 32 O UNK 0 -1.363 -0.808 -0.253 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.042 0.451 -0.510 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.299 1.502 0.184 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.280 0.764 -1.758 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.532 2.167 -2.248 0.00 0.00 C+0 HETATM 37 C UNK 0 1.157 0.582 -1.513 0.00 0.00 C+0 HETATM 38 C UNK 0 1.888 -0.095 -2.674 0.00 0.00 C+0 HETATM 39 C UNK 0 3.322 0.287 -2.371 0.00 0.00 C+0 HETATM 40 C UNK 0 3.151 1.174 -1.155 0.00 0.00 C+0 HETATM 41 O UNK 0 1.897 1.785 -1.439 0.00 0.00 O+0 HETATM 42 C UNK 0 4.229 2.143 -0.913 0.00 0.00 C+0 HETATM 43 C UNK 0 3.669 3.541 -0.673 0.00 0.00 C+0 HETATM 44 O UNK 0 2.415 -2.102 0.827 0.00 0.00 O+0 HETATM 45 H UNK 0 8.309 -0.318 -2.643 0.00 0.00 H+0 HETATM 46 H UNK 0 8.747 0.139 -0.980 0.00 0.00 H+0 HETATM 47 H UNK 0 8.451 1.432 -2.212 0.00 0.00 H+0 HETATM 48 H UNK 0 6.130 0.805 -2.407 0.00 0.00 H+0 HETATM 49 H UNK 0 6.378 -0.546 -1.222 0.00 0.00 H+0 HETATM 50 H UNK 0 7.269 1.369 0.431 0.00 0.00 H+0 HETATM 51 H UNK 0 6.788 2.491 -0.857 0.00 0.00 H+0 HETATM 52 H UNK 0 5.282 2.618 0.837 0.00 0.00 H+0 HETATM 53 H UNK 0 4.573 -1.365 3.216 0.00 0.00 H+0 HETATM 54 H UNK 0 5.688 -3.015 1.769 0.00 0.00 H+0 HETATM 55 H UNK 0 5.417 -1.992 0.349 0.00 0.00 H+0 HETATM 56 H UNK 0 7.351 -1.651 2.571 0.00 0.00 H+0 HETATM 57 H UNK 0 7.421 -1.066 0.869 0.00 0.00 H+0 HETATM 58 H UNK 0 6.455 -0.150 2.102 0.00 0.00 H+0 HETATM 59 H UNK 0 3.568 -3.358 1.891 0.00 0.00 H+0 HETATM 60 H UNK 0 2.439 -1.515 3.887 0.00 0.00 H+0 HETATM 61 H UNK 0 2.253 -3.270 3.719 0.00 0.00 H+0 HETATM 62 H UNK 0 0.147 -2.702 3.050 0.00 0.00 H+0 HETATM 63 H UNK 0 0.682 -1.049 2.433 0.00 0.00 H+0 HETATM 64 H UNK 0 1.539 -3.809 1.385 0.00 0.00 H+0 HETATM 65 H UNK 0 0.595 -2.306 -0.900 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.099 -3.738 -0.153 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.991 -1.819 1.580 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.019 -3.738 0.928 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.180 -2.952 -1.717 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.423 -4.472 -1.164 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.378 -3.120 -1.615 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.373 -3.002 0.609 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.591 -1.889 2.758 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.206 -2.648 2.824 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.829 -0.436 3.126 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.411 0.255 2.251 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.746 -1.250 1.127 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.840 1.303 1.482 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.351 1.456 0.490 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.140 0.617 -0.384 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.975 2.632 -1.818 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.429 3.081 -1.054 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.132 2.592 0.378 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.608 3.104 1.191 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.759 5.056 -0.699 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.560 5.121 0.930 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.504 4.640 -0.495 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.872 -1.451 -2.320 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.548 -1.298 -2.811 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.220 -1.592 -1.110 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.357 2.066 -2.933 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.971 1.234 -3.300 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.445 0.503 -3.870 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.589 0.085 -2.607 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.618 2.287 -2.444 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.211 2.935 -1.515 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.004 2.298 -3.194 0.00 0.00 H+0 HETATM 98 H UNK 0 1.352 -0.051 -0.623 0.00 0.00 H+0 HETATM 99 H UNK 0 1.617 0.393 -3.626 0.00 0.00 H+0 HETATM 100 H UNK 0 1.731 -1.180 -2.677 0.00 0.00 H+0 HETATM 101 H UNK 0 3.834 0.778 -3.206 0.00 0.00 H+0 HETATM 102 H UNK 0 3.829 -0.653 -2.049 0.00 0.00 H+0 HETATM 103 H UNK 0 2.901 0.482 -0.330 0.00 0.00 H+0 HETATM 104 H UNK 0 4.800 2.250 -1.885 0.00 0.00 H+0 HETATM 105 H UNK 0 2.955 3.500 0.150 0.00 0.00 H+0 HETATM 106 H UNK 0 3.279 3.909 -1.623 0.00 0.00 H+0 HETATM 107 H UNK 0 4.529 4.219 -0.400 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 50 51 CONECT 4 3 5 42 52 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 11 53 CONECT 9 8 10 54 55 CONECT 10 9 56 57 58 CONECT 11 8 12 44 59 CONECT 12 11 13 60 61 CONECT 13 12 14 62 63 CONECT 14 13 15 44 64 CONECT 15 14 16 65 66 CONECT 16 15 17 32 67 CONECT 17 16 18 19 68 CONECT 18 17 69 70 71 CONECT 19 17 20 31 72 CONECT 20 19 21 73 74 CONECT 21 20 22 75 76 CONECT 22 21 23 31 77 CONECT 23 22 24 78 79 CONECT 24 23 25 28 80 CONECT 25 24 26 81 82 CONECT 26 25 27 83 84 CONECT 27 26 85 86 87 CONECT 28 24 29 30 CONECT 29 28 88 89 90 CONECT 30 28 91 92 93 CONECT 31 22 19 CONECT 32 16 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 94 CONECT 36 35 95 96 97 CONECT 37 35 38 41 98 CONECT 38 37 39 99 100 CONECT 39 38 40 101 102 CONECT 40 39 41 42 103 CONECT 41 40 37 CONECT 42 40 43 4 104 CONECT 43 42 105 106 107 CONECT 44 14 11 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 12 CONECT 61 12 CONECT 62 13 CONECT 63 13 CONECT 64 14 CONECT 65 15 CONECT 66 15 CONECT 67 16 CONECT 68 17 CONECT 69 18 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 20 CONECT 74 20 CONECT 75 21 CONECT 76 21 CONECT 77 22 CONECT 78 23 CONECT 79 23 CONECT 80 24 CONECT 81 25 CONECT 82 25 CONECT 83 26 CONECT 84 26 CONECT 85 27 CONECT 86 27 CONECT 87 27 CONECT 88 29 CONECT 89 29 CONECT 90 29 CONECT 91 30 CONECT 92 30 CONECT 93 30 CONECT 94 35 CONECT 95 36 CONECT 96 36 CONECT 97 36 CONECT 98 37 CONECT 99 38 CONECT 100 38 CONECT 101 39 CONECT 102 39 CONECT 103 40 CONECT 104 42 CONECT 105 43 CONECT 106 43 CONECT 107 43 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0022209 (Pamamycin-621B)[H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0022209 (Pamamycin-621B)InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-26-14-16-30(40-26)23(5)34-21-27-15-17-33(41-27)28(11-3)36(39)43-29(13-10-2)22(4)31-18-19-32(42-31)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32+,33+,34+/m0/s1 3D Structure for NP0022209 (Pamamycin-621B) | 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Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H63NO7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.9000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 621.46045 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC[C@H](C[C@@H]1CC[C@@H](O1)[C@@H](C)[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](CC)C(=O)O[C@@H](CCC)[C@H](C)[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O1)N(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-26-14-16-30(40-26)23(5)34-21-27-15-17-33(41-27)28(11-3)36(39)43-29(13-10-2)22(4)31-18-19-32(42-31)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32+,33+,34+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MWWWOGLKNLXVDE-SAONEBKISA-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 | NPA003474 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442508 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10651539 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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