Showing NP-Card for Safracin A (NP0021915)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:09:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Safracin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Safracin A is found in Pseudomonas fluorescens. It was first documented in 1983 (PMID: 6643278). Based on a literature review very few articles have been published on (2S)-2-amino-N-{[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl}propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021915 (Safracin A)Mrv1652306242105193D 74 78 0 0 0 0 999 V2000 -5.1487 3.8662 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 3.5565 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 2.9712 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 3.5822 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.9169 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.9562 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 3.5852 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.6411 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.0051 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.6464 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 1.1354 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2819 0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4643 -1.0371 0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5762 -1.4592 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -2.1814 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -2.4540 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.6267 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9740 -4.1095 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -2.2356 -1.5709 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1833 -0.2099 1.0696 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1272 -1.4724 1.6993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5648 -1.4550 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4749 -2.3024 1.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4435 -1.5603 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.2490 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -1.5670 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -2.2853 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.2124 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4946 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 1.1088 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.4706 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.8287 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -0.2057 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.4498 0.9662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 0.0694 0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6822 1.0712 -0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 -0.1183 2.3063 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3574 0.7017 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 4.5733 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 4.2065 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 2.9502 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 5.3569 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 4.8056 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 5.6101 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9496 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.5614 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.0206 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -1.2635 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -2.1256 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -4.5439 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -4.5399 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -4.2851 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -1.2039 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -2.5779 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -1.6713 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.2605 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.8840 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -3.0348 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.9555 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.3167 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 -1.7334 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -3.3426 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -2.3410 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 0.9022 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 0.6487 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 2.1927 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 2.3822 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.5428 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.9344 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.6041 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.9305 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 0.6080 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.4188 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.7782 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 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 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 12 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 10 3 1 0 0 0 0 35 20 1 0 0 0 0 36 8 1 0 0 0 0 37 22 1 0 0 0 0 33 24 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 12 45 1 6 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 17 49 1 1 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 1 0 0 0 35 69 1 6 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END 3D MOL for NP0021915 (Safracin A)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -5.1487 3.8662 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 3.5565 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 2.9712 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 3.5822 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.9169 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.9562 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 3.5852 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.6411 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.0051 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.6464 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 1.1354 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2819 0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4643 -1.0371 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -1.4592 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -2.1814 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -2.4540 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.6267 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9740 -4.1095 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -2.2356 -1.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.2099 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.4724 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -1.4550 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4749 -2.3024 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -1.5603 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.2490 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -1.5670 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -2.2853 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.2124 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4946 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 1.1088 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.4706 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.8287 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -0.2057 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.4498 0.9662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 0.0694 0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6822 1.0712 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -0.1183 2.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.7017 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 4.5733 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 4.2065 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 2.9502 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 5.3569 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 4.8056 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 5.6101 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9496 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.5614 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.0206 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -1.2635 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -2.1256 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -4.5439 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -4.5399 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -4.2851 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -1.2039 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -2.5779 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -1.6713 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.2605 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.8840 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -3.0348 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.9555 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.3167 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 -1.7334 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -3.3426 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -2.3410 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 0.9022 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 0.6487 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 2.1927 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 2.3822 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.5428 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.9344 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.6041 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.9305 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 0.6080 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.4188 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.7782 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 12 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 10 3 1 0 35 20 1 0 36 8 1 0 37 22 1 0 33 24 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 0 5 43 1 0 5 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 17 49 1 1 18 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 21 55 1 0 21 56 1 0 22 57 1 1 23 58 1 0 23 59 1 0 25 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 32 67 1 0 34 68 1 1 35 69 1 6 36 70 1 0 36 71 1 0 38 72 1 0 38 73 1 0 38 74 1 0 M END 3D SDF for NP0021915 (Safracin A)Mrv1652306242105193D 74 78 0 0 0 0 999 V2000 -5.1487 3.8662 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 3.5565 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 2.9712 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 3.5822 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.9169 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.9562 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 3.5852 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.6411 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.0051 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.6464 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 1.1354 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2819 0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4643 -1.0371 0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5762 -1.4592 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -2.1814 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -2.4540 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.6267 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9740 -4.1095 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -2.2356 -1.5709 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1833 -0.2099 1.0696 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1272 -1.4724 1.6993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5648 -1.4550 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4749 -2.3024 1.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4435 -1.5603 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.2490 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -1.5670 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -2.2853 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.2124 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4946 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 1.1088 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.4706 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.8287 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -0.2057 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.4498 0.9662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 0.0694 0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6822 1.0712 -0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 -0.1183 2.3063 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3574 0.7017 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 4.5733 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 4.2065 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 2.9502 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 5.3569 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 4.8056 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 5.6101 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9496 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.5614 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.0206 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -1.2635 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -2.1256 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -4.5439 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -4.5399 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -4.2851 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -1.2039 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -2.5779 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -1.6713 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.2605 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.8840 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -3.0348 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.9555 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.3167 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 -1.7334 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -3.3426 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -2.3410 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 0.9022 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 0.6487 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 2.1927 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 2.3822 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.5428 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.9344 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.6041 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.9305 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 0.6080 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.4188 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.7782 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 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 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 12 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 10 3 1 0 0 0 0 35 20 1 0 0 0 0 36 8 1 0 0 0 0 37 22 1 0 0 0 0 33 24 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 12 45 1 6 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 17 49 1 1 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 1 0 0 0 35 69 1 6 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > <DATABASE_ID> NP0021915 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=C([H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])[C@]2([H])[C@@]2([H])N(C1([H])[H])[C@]([H])(C1=C(C(=O)C(=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C2([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16+,18-,19-,22+/m0/s1 > <INCHI_KEY> AZDDAJXLYMVMAW-BVFBRMCBSA-N > <FORMULA> C28H36N4O6 > <MOLECULAR_WEIGHT> 524.618 > <EXACT_MASS> 524.263484895 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 57.52820847468286 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-N-{[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide > <ALOGPS_LOGP> 0.90 > <JCHEM_LOGP> 1.1284236516605666 > <ALOGPS_LOGS> -2.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 15.15673086238294 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.366939393663639 > <JCHEM_PKA_STRONGEST_BASIC> 7.983981578995517 > <JCHEM_POLAR_SURFACE_AREA> 134.43 > <JCHEM_REFRACTIVITY> 143.97419999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.53e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-amino-N-{[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021915 (Safracin A)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -5.1487 3.8662 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 3.5565 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 2.9712 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 3.5822 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.9169 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.9562 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 3.5852 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.6411 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.0051 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.6464 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 1.1354 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2819 0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4643 -1.0371 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -1.4592 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -2.1814 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -2.4540 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.6267 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9740 -4.1095 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -2.2356 -1.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.2099 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.4724 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -1.4550 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4749 -2.3024 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -1.5603 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.2490 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -1.5670 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -2.2853 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.2124 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4946 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 1.1088 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.4706 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.8287 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -0.2057 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.4498 0.9662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 0.0694 0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6822 1.0712 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -0.1183 2.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.7017 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 4.5733 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 4.2065 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 2.9502 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 5.3569 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 4.8056 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 5.6101 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9496 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.5614 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.0206 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -1.2635 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -2.1256 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -4.5439 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -4.5399 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -4.2851 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -1.2039 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -2.5779 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -1.6713 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.2605 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.8840 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -3.0348 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.9555 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.3167 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 -1.7334 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -3.3426 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -2.3410 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 0.9022 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 0.6487 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 2.1927 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 2.3822 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.5428 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.9344 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.6041 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.9305 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 0.6080 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.4188 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.7782 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 12 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 10 3 1 0 35 20 1 0 36 8 1 0 37 22 1 0 33 24 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 0 5 43 1 0 5 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 17 49 1 1 18 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 21 55 1 0 21 56 1 0 22 57 1 1 23 58 1 0 23 59 1 0 25 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 32 67 1 0 34 68 1 1 35 69 1 6 36 70 1 0 36 71 1 0 38 72 1 0 38 73 1 0 38 74 1 0 M END PDB for NP0021915 (Safracin A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.149 3.866 0.195 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.447 3.557 -0.981 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.172 2.971 -0.980 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.160 3.582 -1.531 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.398 4.917 -2.159 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.853 2.956 -1.515 0.00 0.00 C+0 HETATM 7 O UNK 0 0.096 3.585 -2.059 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.652 1.641 -0.888 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.686 1.005 -0.323 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.959 1.646 -0.352 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.964 1.135 0.150 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.421 -0.282 0.294 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.464 -1.037 0.960 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.576 -1.459 0.110 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.679 -2.181 0.632 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.681 -2.454 1.854 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.823 -2.627 -0.192 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.974 -4.109 -0.018 0.00 0.00 C+0 HETATM 19 N UNK 0 -5.674 -2.236 -1.571 0.00 0.00 N+0 HETATM 20 N UNK 0 -0.183 -0.210 1.070 0.00 0.00 N+0 HETATM 21 C UNK 0 0.127 -1.472 1.699 0.00 0.00 C+0 HETATM 22 C UNK 0 1.565 -1.455 2.199 0.00 0.00 C+0 HETATM 23 C UNK 0 2.475 -2.302 1.351 0.00 0.00 C+0 HETATM 24 C UNK 0 3.443 -1.560 0.545 0.00 0.00 C+0 HETATM 25 C UNK 0 4.508 -2.249 -0.004 0.00 0.00 C+0 HETATM 26 C UNK 0 5.423 -1.567 -0.752 0.00 0.00 C+0 HETATM 27 C UNK 0 6.575 -2.285 -1.353 0.00 0.00 C+0 HETATM 28 C UNK 0 5.313 -0.212 -0.974 0.00 0.00 C+0 HETATM 29 O UNK 0 6.228 0.495 -1.727 0.00 0.00 O+0 HETATM 30 C UNK 0 7.381 1.109 -1.209 0.00 0.00 C+0 HETATM 31 C UNK 0 4.243 0.471 -0.420 0.00 0.00 C+0 HETATM 32 O UNK 0 4.130 1.829 -0.638 0.00 0.00 O+0 HETATM 33 C UNK 0 3.316 -0.206 0.335 0.00 0.00 C+0 HETATM 34 C UNK 0 2.137 0.450 0.966 0.00 0.00 C+0 HETATM 35 C UNK 0 0.918 0.069 0.153 0.00 0.00 C+0 HETATM 36 C UNK 0 0.682 1.071 -0.889 0.00 0.00 C+0 HETATM 37 N UNK 0 2.068 -0.118 2.306 0.00 0.00 N+0 HETATM 38 C UNK 0 1.357 0.702 3.234 0.00 0.00 C+0 HETATM 39 H UNK 0 -4.626 4.573 0.845 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.161 4.207 -0.113 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.339 2.950 0.828 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.454 5.357 -2.501 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.128 4.806 -2.993 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.883 5.610 -1.427 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.083 -0.950 -0.598 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.867 -0.561 1.906 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.063 -2.021 1.357 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.598 -1.264 -0.914 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.734 -2.126 0.248 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.945 -4.544 0.019 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.580 -4.540 -0.843 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.481 -4.285 0.968 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.802 -1.204 -1.652 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.779 -2.578 -1.934 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.501 -1.671 2.590 0.00 0.00 H+0 HETATM 56 H UNK 0 0.064 -2.260 0.930 0.00 0.00 H+0 HETATM 57 H UNK 0 1.626 -1.884 3.244 0.00 0.00 H+0 HETATM 58 H UNK 0 3.057 -3.035 1.957 0.00 0.00 H+0 HETATM 59 H UNK 0 1.815 -2.955 0.710 0.00 0.00 H+0 HETATM 60 H UNK 0 4.591 -3.317 0.172 0.00 0.00 H+0 HETATM 61 H UNK 0 6.946 -1.733 -2.224 0.00 0.00 H+0 HETATM 62 H UNK 0 6.322 -3.343 -1.592 0.00 0.00 H+0 HETATM 63 H UNK 0 7.383 -2.341 -0.580 0.00 0.00 H+0 HETATM 64 H UNK 0 8.206 0.902 -1.942 0.00 0.00 H+0 HETATM 65 H UNK 0 7.694 0.649 -0.261 0.00 0.00 H+0 HETATM 66 H UNK 0 7.170 2.193 -1.131 0.00 0.00 H+0 HETATM 67 H UNK 0 4.758 2.382 -1.169 0.00 0.00 H+0 HETATM 68 H UNK 0 2.252 1.543 1.077 0.00 0.00 H+0 HETATM 69 H UNK 0 1.104 -0.934 -0.346 0.00 0.00 H+0 HETATM 70 H UNK 0 0.872 0.604 -1.896 0.00 0.00 H+0 HETATM 71 H UNK 0 1.427 1.931 -0.846 0.00 0.00 H+0 HETATM 72 H UNK 0 1.875 0.608 4.234 0.00 0.00 H+0 HETATM 73 H UNK 0 0.318 0.419 3.409 0.00 0.00 H+0 HETATM 74 H UNK 0 1.477 1.778 2.951 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 10 CONECT 4 3 5 6 CONECT 5 4 42 43 44 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 36 CONECT 9 8 10 12 CONECT 10 9 11 3 CONECT 11 10 CONECT 12 9 13 20 45 CONECT 13 12 14 46 47 CONECT 14 13 15 48 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 49 CONECT 18 17 50 51 52 CONECT 19 17 53 54 CONECT 20 12 21 35 CONECT 21 20 22 55 56 CONECT 22 21 23 37 57 CONECT 23 22 24 58 59 CONECT 24 23 25 33 CONECT 25 24 26 60 CONECT 26 25 27 28 CONECT 27 26 61 62 63 CONECT 28 26 29 31 CONECT 29 28 30 CONECT 30 29 64 65 66 CONECT 31 28 32 33 CONECT 32 31 67 CONECT 33 31 34 24 CONECT 34 33 35 37 68 CONECT 35 34 36 20 69 CONECT 36 35 8 70 71 CONECT 37 34 38 22 CONECT 38 37 72 73 74 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 5 CONECT 44 5 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 17 CONECT 50 18 CONECT 51 18 CONECT 52 18 CONECT 53 19 CONECT 54 19 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 23 CONECT 60 25 CONECT 61 27 CONECT 62 27 CONECT 63 27 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 32 CONECT 68 34 CONECT 69 35 CONECT 70 36 CONECT 71 36 CONECT 72 38 CONECT 73 38 CONECT 74 38 MASTER 0 0 0 0 0 0 0 0 74 0 156 0 END SMILES for NP0021915 (Safracin A)[H]OC1=C2C(=C([H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])[C@]2([H])[C@@]2([H])N(C1([H])[H])[C@]([H])(C1=C(C(=O)C(=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C2([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H] INCHI for NP0021915 (Safracin A)InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16+,18-,19-,22+/m0/s1 3D Structure for NP0021915 (Safracin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H36N4O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 524.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 524.26348 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-amino-N-{[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-amino-N-{[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(C)C=C2C[C@@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(OC)=C(C)C5=O)[C@@H](N3C)C2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16+,18-,19-,22+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AZDDAJXLYMVMAW-BVFBRMCBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA020411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 140880 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 160293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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