Showing NP-Card for Boydine C (NP0013405)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:46:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Boydine C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Boydine C is found in Pseudallescheria. It was first documented in 2014 (PMID: 25319640). Based on a literature review very few articles have been published on (1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-15-yl (2R,3S,4S)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013405 (Boydine C)Mrv1652307042106563D 81 85 0 0 0 0 999 V2000 8.9283 3.4204 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 3.3244 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.1178 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.9475 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.1257 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 3.2910 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.9881 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5780 0.0370 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3500 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.1117 1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.8542 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9240 -1.4786 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.5074 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.6772 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -1.4809 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1293 -1.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4663 -1.5818 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.7703 -3.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.9748 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -4.0300 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.0462 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.1460 -0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1707 -1.9097 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1331 -2.4320 -2.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -3.5912 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2712 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.9428 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.1375 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.1173 1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7407 2.2526 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 2.9038 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 2.5363 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 1.5449 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.7439 2.5693 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9348 0.8553 3.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 2.3012 -0.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8706 0.8284 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2254 0.5244 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 1.2052 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 0.3326 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.0323 -2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -0.9643 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.6510 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 3.3336 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 2.6418 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 4.3932 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 4.2358 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 0.7223 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 1.1593 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 0.0249 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.3758 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 0.5242 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.9180 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.2029 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.0989 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.4488 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.6008 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.7056 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -2.2089 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.0562 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.0065 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.7532 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -2.8739 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -4.9602 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.0047 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -4.0571 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -3.0390 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.2368 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 -4.2803 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 1.5289 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 3.7364 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 3.0756 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.2947 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -0.3649 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 0.9327 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 2.9440 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 2.6106 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5742 0.8423 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 0.8315 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 2.3146 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.6380 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 16 1 0 0 0 0 43 21 1 0 0 0 0 42 23 1 0 0 0 0 37 28 1 0 0 0 0 34 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 7 51 1 6 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 1 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 16 61 1 6 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 29 70 1 1 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 43 81 1 1 0 0 0 M END 3D MOL for NP0013405 (Boydine C)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 8.9283 3.4204 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 3.3244 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.1178 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.9475 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.1257 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 3.2910 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.9881 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5780 0.0370 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3500 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.1117 1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.8542 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9240 -1.4786 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.5074 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.6772 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -1.4809 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1293 -1.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4663 -1.5818 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.7703 -3.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.9748 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -4.0300 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.0462 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.1460 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -1.9097 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1331 -2.4320 -2.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -3.5912 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2712 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.9428 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.1375 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.1173 1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7407 2.2526 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 2.9038 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 2.5363 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 1.5449 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.7439 2.5693 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9348 0.8553 3.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 2.3012 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 0.8284 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2254 0.5244 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 1.2052 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 0.3326 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.0323 -2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -0.9643 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.6510 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 3.3336 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 2.6418 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 4.3932 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 4.2358 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 0.7223 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 1.1593 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 0.0249 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.3758 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 0.5242 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.9180 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.2029 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.0989 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.4488 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.6008 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.7056 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -2.2089 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.0562 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.0065 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.7532 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -2.8739 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -4.9602 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.0047 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -4.0571 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -3.0390 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.2368 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 -4.2803 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 1.5289 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 3.7364 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 3.0756 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.2947 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -0.3649 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 0.9327 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 2.9440 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 2.6106 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5742 0.8423 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 0.8315 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 2.3146 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.6380 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 30 36 1 0 36 37 1 0 37 38 1 6 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 16 1 0 43 21 1 0 42 23 1 0 37 28 1 0 34 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 4 48 1 0 4 49 1 0 4 50 1 0 7 51 1 6 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 1 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 12 60 1 0 16 61 1 6 17 62 1 0 18 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 29 70 1 1 31 71 1 0 32 72 1 0 33 73 1 0 34 74 1 6 35 75 1 0 36 76 1 0 36 77 1 0 39 78 1 0 39 79 1 0 39 80 1 0 43 81 1 1 M END 3D SDF for NP0013405 (Boydine C)Mrv1652307042106563D 81 85 0 0 0 0 999 V2000 8.9283 3.4204 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 3.3244 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.1178 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.9475 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.1257 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 3.2910 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.9881 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5780 0.0370 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3500 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.1117 1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.8542 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9240 -1.4786 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.5074 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.6772 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -1.4809 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1293 -1.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4663 -1.5818 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.7703 -3.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.9748 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -4.0300 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.0462 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.1460 -0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1707 -1.9097 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1331 -2.4320 -2.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -3.5912 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2712 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.9428 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.1375 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.1173 1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7407 2.2526 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 2.9038 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 2.5363 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 1.5449 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.7439 2.5693 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9348 0.8553 3.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 2.3012 -0.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8706 0.8284 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2254 0.5244 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 1.2052 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 0.3326 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.0323 -2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -0.9643 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.6510 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 3.3336 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 2.6418 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 4.3932 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 4.2358 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 0.7223 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 1.1593 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 0.0249 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.3758 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 0.5242 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.9180 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.2029 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.0989 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.4488 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.6008 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.7056 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -2.2089 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.0562 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.0065 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.7532 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -2.8739 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -4.9602 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.0047 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -4.0571 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -3.0390 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.2368 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 -4.2803 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 1.5289 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 3.7364 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 3.0756 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.2947 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -0.3649 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 0.9327 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 2.9440 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 2.6106 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5742 0.8423 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 0.8315 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 2.3146 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.6380 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 16 1 0 0 0 0 43 21 1 0 0 0 0 42 23 1 0 0 0 0 37 28 1 0 0 0 0 34 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 7 51 1 6 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 1 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 16 61 1 6 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 29 70 1 1 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 43 81 1 1 0 0 0 M END > <DATABASE_ID> NP0013405 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])([C@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/b16-7+/t17-,18-,21+,22+,23+,24+,26+,30-,31-/m1/s1 > <INCHI_KEY> ZNNFEUYWUHMNHD-VYKKJUJXSA-N > <FORMULA> C31H38N2O8S2 > <MOLECULAR_WEIGHT> 630.77 > <EXACT_MASS> 630.20695854 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 65.80791598615548 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate > <ALOGPS_LOGP> 2.22 > <JCHEM_LOGP> 3.2438882726666662 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.501267667798295 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.88815852047134 > <JCHEM_PKA_STRONGEST_BASIC> -3.1198159560030057 > <JCHEM_POLAR_SURFACE_AREA> 133.68 > <JCHEM_REFRACTIVITY> 166.9434 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013405 (Boydine C)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 8.9283 3.4204 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 3.3244 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.1178 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.9475 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.1257 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 3.2910 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.9881 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5780 0.0370 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3500 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.1117 1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.8542 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9240 -1.4786 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.5074 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.6772 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -1.4809 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1293 -1.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4663 -1.5818 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.7703 -3.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.9748 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -4.0300 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.0462 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.1460 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -1.9097 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1331 -2.4320 -2.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -3.5912 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2712 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.9428 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.1375 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.1173 1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7407 2.2526 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 2.9038 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 2.5363 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 1.5449 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.7439 2.5693 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9348 0.8553 3.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 2.3012 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 0.8284 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2254 0.5244 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 1.2052 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 0.3326 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.0323 -2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -0.9643 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.6510 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 3.3336 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 2.6418 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 4.3932 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 4.2358 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 0.7223 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 1.1593 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 0.0249 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.3758 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 0.5242 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.9180 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.2029 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.0989 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.4488 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.6008 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.7056 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -2.2089 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.0562 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 0.0065 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.7532 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -2.8739 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -4.9602 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.0047 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -4.0571 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -3.0390 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.2368 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 -4.2803 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 1.5289 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 3.7364 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 3.0756 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.2947 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -0.3649 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 0.9327 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 2.9440 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 2.6106 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5742 0.8423 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 0.8315 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 2.3146 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.6380 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 30 36 1 0 36 37 1 0 37 38 1 6 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 16 1 0 43 21 1 0 42 23 1 0 37 28 1 0 34 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 4 48 1 0 4 49 1 0 4 50 1 0 7 51 1 6 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 1 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 12 60 1 0 16 61 1 6 17 62 1 0 18 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 29 70 1 1 31 71 1 0 32 72 1 0 33 73 1 0 34 74 1 6 35 75 1 0 36 76 1 0 36 77 1 0 39 78 1 0 39 79 1 0 39 80 1 0 43 81 1 1 M END PDB for NP0013405 (Boydine C)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 8.928 3.420 1.328 0.00 0.00 C+0 HETATM 2 C UNK 0 7.587 3.324 0.750 0.00 0.00 C+0 HETATM 3 C UNK 0 7.001 2.118 0.508 0.00 0.00 C+0 HETATM 4 C UNK 0 7.786 0.948 0.858 0.00 0.00 C+0 HETATM 5 C UNK 0 5.700 2.126 -0.072 0.00 0.00 C+0 HETATM 6 O UNK 0 5.190 3.291 -0.333 0.00 0.00 O+0 HETATM 7 C UNK 0 4.837 0.988 -0.422 0.00 0.00 C+0 HETATM 8 C UNK 0 5.578 0.037 -1.317 0.00 0.00 C+0 HETATM 9 C UNK 0 4.271 0.350 0.809 0.00 0.00 C+0 HETATM 10 O UNK 0 5.294 -0.112 1.615 0.00 0.00 O+0 HETATM 11 C UNK 0 3.442 -0.854 0.437 0.00 0.00 C+0 HETATM 12 C UNK 0 2.924 -1.479 1.730 0.00 0.00 C+0 HETATM 13 C UNK 0 2.236 -0.507 -0.383 0.00 0.00 C+0 HETATM 14 O UNK 0 1.864 0.677 -0.548 0.00 0.00 O+0 HETATM 15 O UNK 0 1.473 -1.481 -0.996 0.00 0.00 O+0 HETATM 16 C UNK 0 0.300 -1.129 -1.787 0.00 0.00 C+0 HETATM 17 C UNK 0 0.466 -1.582 -3.161 0.00 0.00 C+0 HETATM 18 C UNK 0 0.436 -2.770 -3.696 0.00 0.00 C+0 HETATM 19 O UNK 0 0.209 -3.975 -2.970 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.874 -4.030 -2.014 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.272 -3.046 -1.252 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.404 -3.146 -0.278 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.171 -1.910 -0.788 0.00 0.00 C+0 HETATM 24 S UNK 0 -4.133 -2.432 -2.214 0.00 0.00 S+0 HETATM 25 C UNK 0 -5.399 -3.591 -1.702 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.982 -1.271 0.279 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.596 -1.943 1.106 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.021 0.138 0.302 0.00 0.00 N+0 HETATM 29 C UNK 0 -4.153 1.117 1.346 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.741 2.253 0.568 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.797 2.904 0.969 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.463 2.536 2.207 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.039 1.545 2.949 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.869 0.744 2.569 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.935 0.855 3.647 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.847 2.301 -0.638 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.871 0.828 -1.001 0.00 0.00 C+0 HETATM 38 S UNK 0 -5.225 0.524 -2.117 0.00 0.00 S+0 HETATM 39 C UNK 0 -6.786 1.205 -1.569 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.567 0.333 -1.528 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.855 1.032 -2.286 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.104 -0.964 -1.171 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.845 -1.651 -1.052 0.00 0.00 C+0 HETATM 44 H UNK 0 9.741 3.334 0.561 0.00 0.00 H+0 HETATM 45 H UNK 0 9.022 2.642 2.109 0.00 0.00 H+0 HETATM 46 H UNK 0 9.065 4.393 1.826 0.00 0.00 H+0 HETATM 47 H UNK 0 7.057 4.236 0.513 0.00 0.00 H+0 HETATM 48 H UNK 0 7.804 0.722 1.969 0.00 0.00 H+0 HETATM 49 H UNK 0 8.892 1.159 0.663 0.00 0.00 H+0 HETATM 50 H UNK 0 7.609 0.025 0.302 0.00 0.00 H+0 HETATM 51 H UNK 0 3.938 1.376 -1.027 0.00 0.00 H+0 HETATM 52 H UNK 0 6.495 0.524 -1.695 0.00 0.00 H+0 HETATM 53 H UNK 0 5.794 -0.918 -0.818 0.00 0.00 H+0 HETATM 54 H UNK 0 4.985 -0.203 -2.242 0.00 0.00 H+0 HETATM 55 H UNK 0 3.647 1.099 1.366 0.00 0.00 H+0 HETATM 56 H UNK 0 5.009 -0.449 2.484 0.00 0.00 H+0 HETATM 57 H UNK 0 4.013 -1.601 -0.116 0.00 0.00 H+0 HETATM 58 H UNK 0 2.697 -0.706 2.471 0.00 0.00 H+0 HETATM 59 H UNK 0 3.693 -2.209 2.046 0.00 0.00 H+0 HETATM 60 H UNK 0 2.015 -2.056 1.477 0.00 0.00 H+0 HETATM 61 H UNK 0 0.226 0.007 -1.736 0.00 0.00 H+0 HETATM 62 H UNK 0 0.651 -0.753 -3.866 0.00 0.00 H+0 HETATM 63 H UNK 0 0.593 -2.874 -4.755 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.381 -4.960 -1.935 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.069 -3.005 0.766 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.987 -4.057 -0.392 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.326 -3.039 -1.369 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.108 -4.237 -0.860 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.656 -4.280 -2.553 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.097 1.529 1.595 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.229 3.736 0.418 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.348 3.076 2.567 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.572 1.295 3.892 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.119 -0.365 2.605 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.431 0.933 4.506 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.287 2.944 -1.405 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.838 2.611 -0.329 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.574 0.842 -2.295 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.083 0.832 -0.586 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.832 2.315 -1.668 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.580 -1.638 0.094 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 47 CONECT 3 2 4 5 CONECT 4 3 48 49 50 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 51 CONECT 8 7 52 53 54 CONECT 9 7 10 11 55 CONECT 10 9 56 CONECT 11 9 12 13 57 CONECT 12 11 58 59 60 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 43 61 CONECT 17 16 18 62 CONECT 18 17 19 63 CONECT 19 18 20 CONECT 20 19 21 64 CONECT 21 20 22 43 CONECT 22 21 23 65 66 CONECT 23 22 24 26 42 CONECT 24 23 25 CONECT 25 24 67 68 69 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 37 CONECT 29 28 30 34 70 CONECT 30 29 31 36 CONECT 31 30 32 71 CONECT 32 31 33 72 CONECT 33 32 34 73 CONECT 34 33 35 29 74 CONECT 35 34 75 CONECT 36 30 37 76 77 CONECT 37 36 38 40 28 CONECT 38 37 39 CONECT 39 38 78 79 80 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 43 23 CONECT 43 42 16 21 81 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 4 CONECT 49 4 CONECT 50 4 CONECT 51 7 CONECT 52 8 CONECT 53 8 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 12 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 20 CONECT 65 22 CONECT 66 22 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 29 CONECT 71 31 CONECT 72 32 CONECT 73 33 CONECT 74 34 CONECT 75 35 CONECT 76 36 CONECT 77 36 CONECT 78 39 CONECT 79 39 CONECT 80 39 CONECT 81 43 MASTER 0 0 0 0 0 0 0 0 81 0 170 0 END SMILES for NP0013405 (Boydine C)[H]O[C@]([H])([C@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0013405 (Boydine C)InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/b16-7+/t17-,18-,21+,22+,23+,24+,26+,30-,31-/m1/s1 3D Structure for NP0013405 (Boydine C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H38N2O8S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 630.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 630.20696 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@]1(CC3=COC=C[C@H](OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)=CC)[C@H]3N1C2=O)SC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/t17-,18-,21+,22+,23+,24+,26+,30-,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZNNFEUYWUHMNHD-VYKKJUJXSA-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 | NPA016157 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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