Showing NP-Card for SB-203208 (NP0003325)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:33:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | SB-203208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | SB-203208 is found in Streptomyces and Streptomyces sp. NCIMB 40513. It was first documented in 2000 (PMID: 10866218). Based on a literature review very few articles have been published on (4aR,6S,7R,7aS)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003325 (SB-203208)Mrv1652307012117083D 87 89 0 0 0 0 999 V2000 7.9475 2.6177 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 3.2116 1.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2923 2.8129 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3042 3.4723 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 1.3250 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5743 1.0467 -1.6427 N 0 0 2 0 0 0 0 0 0 0 0 0 6.1314 0.6093 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 0.6901 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.1329 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.9212 0.1941 S 0 0 2 0 0 6 0 0 0 0 0 0 3.9670 -0.7636 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.3920 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.2742 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2459 -1.0300 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.9650 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7180 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.4838 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9022 -1.2787 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5633 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.9346 3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.1056 0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5776 -0.1069 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 1.1252 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 1.2637 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 2.2441 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7076 1.9442 -2.4779 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.6734 2.7719 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6056 1.7429 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 3.5137 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 2.9269 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 3.6442 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 4.9647 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 5.5878 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 4.8637 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -2.3699 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4826 -3.4680 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6795 -4.8028 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -5.5821 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -6.8597 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -5.1307 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -5.3191 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -4.5790 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -5.1565 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -3.1540 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0602 -2.9579 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3572 2.2405 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 3.4101 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 1.8110 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 2.9632 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 4.3300 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 3.2219 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.2550 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 3.0580 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 4.5668 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 0.9248 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 1.0575 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 0.1107 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.2425 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.4531 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7837 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.0553 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.5042 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -0.7467 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 3.0840 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 0.9698 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.3021 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 3.5585 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 2.2018 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.4095 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 0.8338 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 1.8957 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 3.1693 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 5.5427 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 6.6449 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.3908 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.3634 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.4913 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -3.5136 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -7.7014 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -6.9579 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -6.3008 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.0620 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -6.2322 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -4.6413 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.6726 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.7320 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -3.5054 1.0690 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 37 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 17 1 0 0 0 0 34 29 1 0 0 0 0 45 36 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 6 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 1 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 9 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 1 0 0 0 25 64 1 1 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 1 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 41 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 1 0 0 0 M END 3D MOL for NP0003325 (SB-203208)RDKit 3D 87 89 0 0 0 0 0 0 0 0999 V2000 7.9475 2.6177 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 3.2116 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 2.8129 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3042 3.4723 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 1.3250 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5743 1.0467 -1.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 0.6093 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 0.6901 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.1329 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.9212 0.1941 S 0 0 2 0 0 6 0 0 0 0 0 0 3.9670 -0.7636 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.3920 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.2742 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.0300 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.9650 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7180 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.4838 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9022 -1.2787 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5633 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.9346 3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.1056 0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5776 -0.1069 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 1.1252 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 1.2637 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 2.2441 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7076 1.9442 -2.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 2.7719 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6056 1.7429 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 3.5137 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 2.9269 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 3.6442 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 4.9647 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 5.5878 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 4.8637 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -2.3699 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -3.4680 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6795 -4.8028 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -5.5821 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -6.8597 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -5.1307 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -5.3191 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -4.5790 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -5.1565 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -3.1540 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -2.9579 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3572 2.2405 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 3.4101 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 1.8110 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 2.9632 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 4.3300 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 3.2219 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.2550 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 3.0580 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 4.5668 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 0.9248 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 1.0575 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 0.1107 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.2425 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.4531 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7837 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.0553 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.5042 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -0.7467 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 3.0840 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 0.9698 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.3021 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 3.5585 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 2.2018 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.4095 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 0.8338 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 1.8957 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 3.1693 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 5.5427 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 6.6449 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.3908 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.3634 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.4913 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -3.5136 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -7.7014 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -6.9579 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -6.3008 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.0620 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -6.2322 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -4.6413 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.6726 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.7320 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -3.5054 1.0690 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 1 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 2 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 17 1 0 34 29 1 0 45 36 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 6 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 1 6 56 1 0 6 57 1 0 9 58 1 0 13 59 1 0 13 60 1 0 16 61 1 0 20 62 1 0 21 63 1 1 25 64 1 1 26 65 1 0 26 66 1 0 27 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 30 71 1 0 31 72 1 0 32 73 1 0 33 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 36 78 1 1 39 79 1 0 39 80 1 0 41 81 1 0 43 82 1 0 43 83 1 0 43 84 1 0 44 85 1 0 44 86 1 0 45 87 1 1 M END 3D SDF for NP0003325 (SB-203208)Mrv1652307012117083D 87 89 0 0 0 0 999 V2000 7.9475 2.6177 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 3.2116 1.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2923 2.8129 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3042 3.4723 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 1.3250 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5743 1.0467 -1.6427 N 0 0 2 0 0 0 0 0 0 0 0 0 6.1314 0.6093 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 0.6901 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.1329 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.9212 0.1941 S 0 0 2 0 0 6 0 0 0 0 0 0 3.9670 -0.7636 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.3920 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.2742 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2459 -1.0300 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.9650 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7180 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.4838 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9022 -1.2787 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5633 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.9346 3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.1056 0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5776 -0.1069 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 1.1252 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 1.2637 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 2.2441 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7076 1.9442 -2.4779 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.6734 2.7719 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6056 1.7429 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 3.5137 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 2.9269 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 3.6442 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 4.9647 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 5.5878 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 4.8637 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -2.3699 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4826 -3.4680 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6795 -4.8028 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -5.5821 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -6.8597 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -5.1307 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -5.3191 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -4.5790 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -5.1565 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -3.1540 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0602 -2.9579 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3572 2.2405 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 3.4101 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 1.8110 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 2.9632 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 4.3300 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 3.2219 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.2550 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 3.0580 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 4.5668 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 0.9248 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 1.0575 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 0.1107 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.2425 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.4531 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7837 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.0553 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.5042 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -0.7467 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 3.0840 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 0.9698 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.3021 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 3.5585 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 2.2018 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.4095 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 0.8338 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 1.8957 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 3.1693 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 5.5427 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 6.6449 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.3908 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.3634 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.4913 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -3.5136 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -7.7014 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -6.9579 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -6.3008 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.0620 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -6.2322 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -4.6413 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.6726 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.7320 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -3.5054 1.0690 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 37 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 17 1 0 0 0 0 34 29 1 0 0 0 0 45 36 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 6 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 1 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 9 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 1 0 0 0 25 64 1 1 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 1 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 41 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 1 0 0 0 M END > <DATABASE_ID> NP0003325 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1(N([H])C(=O)C([H])([H])[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=C([H])N(C([H])([H])[H])C([H])([H])[C@@]12[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1 > <INCHI_KEY> UEPCEXDSBHEBAB-DLKTYGRBSA-N > <FORMULA> C29H42N6O9S > <MOLECULAR_WEIGHT> 650.75 > <EXACT_MASS> 650.27339813 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 66.78834599637979 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid > <ALOGPS_LOGP> -0.77 > <JCHEM_LOGP> -5.374499784556858 > <ALOGPS_LOGS> -3.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.67595821834268 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8608824639881156 > <JCHEM_PKA_STRONGEST_BASIC> 7.295178353650809 > <JCHEM_POLAR_SURFACE_AREA> 254.30999999999997 > <JCHEM_REFRACTIVITY> 161.01250000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.34e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003325 (SB-203208)RDKit 3D 87 89 0 0 0 0 0 0 0 0999 V2000 7.9475 2.6177 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 3.2116 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 2.8129 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3042 3.4723 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 1.3250 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5743 1.0467 -1.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 0.6093 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 0.6901 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.1329 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.9212 0.1941 S 0 0 2 0 0 6 0 0 0 0 0 0 3.9670 -0.7636 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.3920 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.2742 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.0300 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.9650 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.7180 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.4838 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9022 -1.2787 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5633 2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.9346 3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.1056 0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5776 -0.1069 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 1.1252 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 1.2637 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 2.2441 -1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7076 1.9442 -2.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 2.7719 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6056 1.7429 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 3.5137 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 2.9269 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 3.6442 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 4.9647 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 5.5878 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 4.8637 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -2.3699 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -3.4680 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6795 -4.8028 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -5.5821 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -6.8597 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -5.1307 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -5.3191 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -4.5790 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -5.1565 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -3.1540 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -2.9579 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3572 2.2405 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 3.4101 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 1.8110 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 2.9632 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 4.3300 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 3.2219 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.2550 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 3.0580 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 4.5668 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 0.9248 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 1.0575 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 0.1107 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.2425 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.4531 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7837 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.0553 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.5042 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -0.7467 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 3.0840 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 0.9698 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.3021 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 3.5585 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 2.2018 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.4095 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 0.8338 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 1.8957 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 3.1693 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 5.5427 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 6.6449 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.3908 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.3634 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.4913 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -3.5136 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -7.7014 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -6.9579 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -6.3008 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.0620 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -6.2322 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -4.6413 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.6726 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.7320 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -3.5054 1.0690 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 1 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 2 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 17 1 0 34 29 1 0 45 36 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 6 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 1 6 56 1 0 6 57 1 0 9 58 1 0 13 59 1 0 13 60 1 0 16 61 1 0 20 62 1 0 21 63 1 1 25 64 1 1 26 65 1 0 26 66 1 0 27 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 30 71 1 0 31 72 1 0 32 73 1 0 33 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 36 78 1 1 39 79 1 0 39 80 1 0 41 81 1 0 43 82 1 0 43 83 1 0 43 84 1 0 44 85 1 0 44 86 1 0 45 87 1 1 M END PDB for NP0003325 (SB-203208)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.947 2.618 2.426 0.00 0.00 C+0 HETATM 2 C UNK 0 7.019 3.212 1.418 0.00 0.00 C+0 HETATM 3 C UNK 0 7.292 2.813 0.010 0.00 0.00 C+0 HETATM 4 C UNK 0 6.304 3.472 -0.959 0.00 0.00 C+0 HETATM 5 C UNK 0 7.312 1.325 -0.230 0.00 0.00 C+0 HETATM 6 N UNK 0 7.574 1.047 -1.643 0.00 0.00 N+0 HETATM 7 C UNK 0 6.131 0.609 0.283 0.00 0.00 C+0 HETATM 8 O UNK 0 5.932 0.690 1.547 0.00 0.00 O+0 HETATM 9 N UNK 0 5.244 -0.133 -0.530 0.00 0.00 N+0 HETATM 10 S UNK 0 3.905 -0.921 0.194 0.00 0.00 S+0 HETATM 11 O UNK 0 3.967 -0.764 1.684 0.00 0.00 O+0 HETATM 12 O UNK 0 3.948 -2.392 -0.093 0.00 0.00 O+0 HETATM 13 C UNK 0 2.341 -0.274 -0.339 0.00 0.00 C+0 HETATM 14 C UNK 0 1.246 -1.030 0.348 0.00 0.00 C+0 HETATM 15 O UNK 0 1.553 -1.965 1.153 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.123 -0.718 0.115 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.135 -1.484 0.814 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.902 -1.279 2.266 0.00 0.00 C+0 HETATM 19 O UNK 0 0.005 -0.563 2.728 0.00 0.00 O+0 HETATM 20 O UNK 0 -1.763 -1.935 3.147 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.540 -1.106 0.416 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.578 -0.107 -0.563 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.151 1.125 -0.238 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.599 1.264 0.920 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.254 2.244 -1.166 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.708 1.944 -2.478 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.673 2.772 -1.364 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.606 1.743 -1.906 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.171 3.514 -0.196 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.930 2.927 0.791 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.375 3.644 1.892 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.078 4.965 2.042 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.317 5.588 1.071 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.882 4.864 -0.018 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.272 -2.370 0.033 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.483 -3.468 0.666 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.680 -4.803 0.048 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.839 -5.582 0.434 0.00 0.00 C+0 HETATM 39 N UNK 0 -4.064 -6.860 -0.125 0.00 0.00 N+0 HETATM 40 O UNK 0 -4.680 -5.131 1.286 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.845 -5.319 -0.839 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.703 -4.579 -1.230 0.00 0.00 N+0 HETATM 43 C UNK 0 0.474 -5.157 -1.838 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.726 -3.154 -1.004 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.060 -2.958 0.475 0.00 0.00 C+0 HETATM 46 H UNK 0 7.357 2.240 3.306 0.00 0.00 H+0 HETATM 47 H UNK 0 8.671 3.410 2.791 0.00 0.00 H+0 HETATM 48 H UNK 0 8.563 1.811 1.994 0.00 0.00 H+0 HETATM 49 H UNK 0 5.968 2.963 1.711 0.00 0.00 H+0 HETATM 50 H UNK 0 7.082 4.330 1.533 0.00 0.00 H+0 HETATM 51 H UNK 0 8.295 3.222 -0.300 0.00 0.00 H+0 HETATM 52 H UNK 0 5.291 3.255 -0.573 0.00 0.00 H+0 HETATM 53 H UNK 0 6.458 3.058 -1.978 0.00 0.00 H+0 HETATM 54 H UNK 0 6.500 4.567 -1.027 0.00 0.00 H+0 HETATM 55 H UNK 0 8.234 0.925 0.286 0.00 0.00 H+0 HETATM 56 H UNK 0 6.714 1.058 -2.227 0.00 0.00 H+0 HETATM 57 H UNK 0 8.019 0.111 -1.749 0.00 0.00 H+0 HETATM 58 H UNK 0 5.340 -0.243 -1.563 0.00 0.00 H+0 HETATM 59 H UNK 0 2.287 -0.453 -1.440 0.00 0.00 H+0 HETATM 60 H UNK 0 2.239 0.784 -0.058 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.357 0.055 -0.553 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.623 -1.504 3.483 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.029 -0.747 1.371 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.660 3.084 -0.744 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.879 0.970 -2.768 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.753 2.302 -2.602 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.531 3.559 -2.176 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.579 2.202 -2.139 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.179 1.410 -2.893 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.678 0.834 -1.287 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.223 1.896 0.760 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.981 3.169 2.677 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.415 5.543 2.895 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.081 6.645 1.193 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.289 5.391 -0.756 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.305 -2.363 0.473 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.409 -2.491 -1.060 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.734 -3.514 1.751 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.575 -7.701 0.226 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.733 -6.958 -0.907 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.998 -6.301 -1.284 0.00 0.00 H+0 HETATM 82 H UNK 0 0.478 -5.062 -2.949 0.00 0.00 H+0 HETATM 83 H UNK 0 0.619 -6.232 -1.535 0.00 0.00 H+0 HETATM 84 H UNK 0 1.409 -4.641 -1.485 0.00 0.00 H+0 HETATM 85 H UNK 0 0.243 -2.673 -1.254 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.495 -2.732 -1.661 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.323 -3.505 1.069 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 49 50 CONECT 3 2 4 5 51 CONECT 4 3 52 53 54 CONECT 5 3 6 7 55 CONECT 6 5 56 57 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 58 CONECT 10 9 11 12 13 CONECT 11 10 CONECT 12 10 CONECT 13 10 14 59 60 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 61 CONECT 17 16 18 21 45 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 62 CONECT 21 17 22 35 63 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 64 CONECT 26 25 65 66 CONECT 27 25 28 29 67 CONECT 28 27 68 69 70 CONECT 29 27 30 34 CONECT 30 29 31 71 CONECT 31 30 32 72 CONECT 32 31 33 73 CONECT 33 32 34 74 CONECT 34 33 29 75 CONECT 35 21 36 76 77 CONECT 36 35 37 45 78 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 79 80 CONECT 40 38 CONECT 41 37 42 81 CONECT 42 41 43 44 CONECT 43 42 82 83 84 CONECT 44 42 45 85 86 CONECT 45 44 17 36 87 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 2 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 9 CONECT 59 13 CONECT 60 13 CONECT 61 16 CONECT 62 20 CONECT 63 21 CONECT 64 25 CONECT 65 26 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 34 CONECT 76 35 CONECT 77 35 CONECT 78 36 CONECT 79 39 CONECT 80 39 CONECT 81 41 CONECT 82 43 CONECT 83 43 CONECT 84 43 CONECT 85 44 CONECT 86 44 CONECT 87 45 MASTER 0 0 0 0 0 0 0 0 87 0 178 0 END SMILES for NP0003325 (SB-203208)[H]OC(=O)[C@]1(N([H])C(=O)C([H])([H])[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=C([H])N(C([H])([H])[H])C([H])([H])[C@@]12[H])C(=O)N([H])[H] INCHI for NP0003325 (SB-203208)InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1 3D Structure for NP0003325 (SB-203208) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)[C@@H](N)[C@@H](C)C1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UEPCEXDSBHEBAB-DLKTYGRBSA-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 | NPA017408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8803394 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10628031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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