Showing NP-Card for JBIR-73 (NP0009704)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:17:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | JBIR-73 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | JBIR-73 is found in Streptomyces sp. RI18. It was first documented in 2011 (PMID: 21224859). Based on a literature review very few articles have been published on [1-carboxy-2-(2-{[(2R)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulfanyl}-1H-imidazol-5-yl)ethyl]trimethylazanium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009704 (JBIR-73)Mrv1652307012120343D 79 81 0 0 0 0 999 V2000 -5.3644 -0.5085 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.8069 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.0029 0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7252 -0.2075 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4592 -1.4349 -1.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4187 -2.7375 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8452 -3.2035 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -4.0011 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -2.7352 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 -2.2448 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -3.8813 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 0.8722 -1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.2397 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 3.2794 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.5923 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 4.8775 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 6.2583 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 7.2196 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 6.5574 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 3.8355 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.5457 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.4892 0.9662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4356 0.1235 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1157 -0.0705 -0.8049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 0.1722 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.5244 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.5742 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 0.2388 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.0863 -0.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1458 -0.0113 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9614 -1.2038 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0145 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.5282 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -0.0695 -0.2275 N 0 3 1 0 0 4 0 0 0 0 0 0 7.3464 -1.1414 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 1.1939 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 -0.2372 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.0008 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.6337 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.2526 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 0.5052 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.0514 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.1018 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -1.5393 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.3121 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.8314 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.5219 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -5.1148 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.8864 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -3.6696 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -3.0054 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -1.8988 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.3085 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -3.9329 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -3.1803 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -4.6863 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.6581 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 2.9968 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 5.3830 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 6.6939 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1347 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 1.6004 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.7745 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.5995 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.8585 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.9480 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.8455 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 0.9183 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -2.1472 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.9720 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -0.7837 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.6004 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 1.5793 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 1.0459 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.9662 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 -0.0790 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -1.2594 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 0.4842 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2800 -1.8583 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 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 3 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 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 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 28 38 1 0 0 0 0 23 4 1 0 0 0 0 38 25 1 0 0 0 0 21 13 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 3 42 1 0 0 0 0 3 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 1 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 M CHG 1 34 1 M END 3D MOL for NP0009704 (JBIR-73)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 -5.3644 -0.5085 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.8069 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.0029 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 -0.2075 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4592 -1.4349 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.7375 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 -3.2035 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -4.0011 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -2.7352 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 -2.2448 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -3.8813 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 0.8722 -1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.2397 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 3.2794 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.5923 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 4.8775 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 6.2583 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 7.2196 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 6.5574 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 3.8355 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.5457 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.4892 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 0.1235 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1157 -0.0705 -0.8049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 0.1722 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.5244 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.5742 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 0.2388 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.0863 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -0.0113 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9614 -1.2038 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0145 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.5282 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -0.0695 -0.2275 N 0 0 1 0 0 4 0 0 0 0 0 0 7.3464 -1.1414 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 1.1939 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 -0.2372 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.0008 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.6337 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.2526 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 0.5052 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.0514 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.1018 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -1.5393 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.3121 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.8314 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.5219 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -5.1148 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.8864 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -3.6696 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -3.0054 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -1.8988 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.3085 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -3.9329 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -3.1803 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -4.6863 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.6581 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 2.9968 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 5.3830 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 6.6939 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1347 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 1.6004 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.7745 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.5995 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.8585 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.9480 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.8455 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 0.9183 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -2.1472 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.9720 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -0.7837 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.6004 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 1.5793 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 1.0459 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.9662 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 -0.0790 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -1.2594 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 0.4842 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2800 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 9 11 1 0 4 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 34 35 1 6 34 36 1 0 34 37 1 0 28 38 1 0 23 4 1 0 38 25 1 0 21 13 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 3 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 10 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 14 58 1 0 15 59 1 0 19 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 23 64 1 1 27 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 33 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 M CHG 1 34 1 M END 3D SDF for NP0009704 (JBIR-73)Mrv1652307012120343D 79 81 0 0 0 0 999 V2000 -5.3644 -0.5085 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.8069 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.0029 0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7252 -0.2075 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4592 -1.4349 -1.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4187 -2.7375 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8452 -3.2035 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -4.0011 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -2.7352 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 -2.2448 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -3.8813 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 0.8722 -1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.2397 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 3.2794 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.5923 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 4.8775 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 6.2583 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 7.2196 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 6.5574 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 3.8355 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.5457 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.4892 0.9662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4356 0.1235 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1157 -0.0705 -0.8049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 0.1722 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.5244 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.5742 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 0.2388 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.0863 -0.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1458 -0.0113 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9614 -1.2038 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0145 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.5282 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -0.0695 -0.2275 N 0 3 1 0 0 4 0 0 0 0 0 0 7.3464 -1.1414 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 1.1939 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 -0.2372 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.0008 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.6337 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.2526 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 0.5052 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.0514 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.1018 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -1.5393 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.3121 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.8314 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.5219 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -5.1148 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.8864 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -3.6696 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -3.0054 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -1.8988 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.3085 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -3.9329 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -3.1803 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -4.6863 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.6581 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 2.9968 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 5.3830 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 6.6939 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1347 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 1.6004 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.7745 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.5995 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.8585 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.9480 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.8455 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 0.9183 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -2.1472 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.9720 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -0.7837 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.6004 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 1.5793 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 1.0459 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.9662 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 -0.0790 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -1.2594 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 0.4842 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2800 -1.8583 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 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 3 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 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 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 28 38 1 0 0 0 0 23 4 1 0 0 0 0 38 25 1 0 0 0 0 21 13 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 3 42 1 0 0 0 0 3 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 1 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 M CHG 1 34 1 M END > <DATABASE_ID> NP0009704 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])C([H])=C2N([H])[C@@](C([H])([H])OC([H])([H])[H])(C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3=NC([H])=C(N3[H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23-,24-,28+/m0/s1 > <INCHI_KEY> YOBJSABMZUGORZ-IGSWUVHTSA-O > <FORMULA> C28H41N4O5S > <MOLECULAR_WEIGHT> 545.72 > <EXACT_MASS> 545.27921803 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 62.4370832658016 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulfanyl}-1H-imidazol-5-yl)ethyl]trimethylazanium > <ALOGPS_LOGP> 1.89 > <JCHEM_LOGP> -0.7483803765280405 > <ALOGPS_LOGS> -5.84 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 4.567109655801257 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.34174474567625 > <JCHEM_PKA_STRONGEST_BASIC> 5.250366073696032 > <JCHEM_POLAR_SURFACE_AREA> 124.54000000000002 > <JCHEM_REFRACTIVITY> 164.32779999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.37e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-3,4-dihydro-1H-quinolin-3-yl]sulfanyl}-3H-imidazol-4-yl)ethyl]trimethylazanium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009704 (JBIR-73)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 -5.3644 -0.5085 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.8069 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.0029 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 -0.2075 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4592 -1.4349 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.7375 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 -3.2035 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -4.0011 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -2.7352 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 -2.2448 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -3.8813 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 0.8722 -1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.2397 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 3.2794 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.5923 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 4.8775 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 6.2583 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 7.2196 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 6.5574 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 3.8355 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.5457 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.4892 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 0.1235 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1157 -0.0705 -0.8049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 0.1722 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.5244 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.5742 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 0.2388 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.0863 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -0.0113 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9614 -1.2038 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0145 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.5282 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -0.0695 -0.2275 N 0 0 1 0 0 4 0 0 0 0 0 0 7.3464 -1.1414 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 1.1939 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 -0.2372 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.0008 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.6337 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.2526 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 0.5052 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.0514 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.1018 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -1.5393 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.3121 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.8314 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.5219 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -5.1148 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.8864 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -3.6696 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -3.0054 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -1.8988 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.3085 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6552 -3.9329 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -3.1803 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -4.6863 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.6581 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 2.9968 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 5.3830 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 6.6939 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 4.1347 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 1.6004 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.7745 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.5995 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.8585 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.9480 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.8455 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 0.9183 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -2.1472 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.9720 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -0.7837 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.6004 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 1.5793 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 1.0459 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.9662 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 -0.0790 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -1.2594 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 0.4842 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2800 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 9 11 1 0 4 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 34 35 1 6 34 36 1 0 34 37 1 0 28 38 1 0 23 4 1 0 38 25 1 0 21 13 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 3 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 10 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 14 58 1 0 15 59 1 0 19 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 23 64 1 1 27 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 33 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 38 79 1 0 M CHG 1 34 1 M END PDB for NP0009704 (JBIR-73)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 -5.364 -0.508 2.123 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.166 -0.807 1.486 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.931 -0.003 0.393 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.725 -0.208 -0.389 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.459 -1.435 -1.155 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.419 -2.737 -0.488 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.845 -3.204 -0.023 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.862 -4.001 1.175 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.774 -2.735 -0.808 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.761 -2.245 -1.633 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.989 -3.881 -0.020 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.753 0.872 -1.432 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.636 2.240 -1.054 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.146 3.279 -1.810 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.007 4.592 -1.406 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.348 4.878 -0.225 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.211 6.258 0.191 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.654 7.220 -0.454 0.00 0.00 O+0 HETATM 19 O UNK 0 -1.543 6.557 1.387 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.845 3.836 0.518 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.986 2.546 0.112 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.422 1.489 0.966 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.436 0.124 0.413 0.00 0.00 C+0 HETATM 24 S UNK 0 -0.116 -0.071 -0.805 0.00 0.00 S+0 HETATM 25 C UNK 0 1.509 0.172 -0.122 0.00 0.00 C+0 HETATM 26 N UNK 0 1.877 0.524 1.104 0.00 0.00 N+0 HETATM 27 C UNK 0 3.239 0.574 1.151 0.00 0.00 C+0 HETATM 28 C UNK 0 3.724 0.239 -0.093 0.00 0.00 C+0 HETATM 29 C UNK 0 5.114 0.086 -0.592 0.00 0.00 C+0 HETATM 30 C UNK 0 6.146 -0.011 0.468 0.00 0.00 C+0 HETATM 31 C UNK 0 5.961 -1.204 1.299 0.00 0.00 C+0 HETATM 32 O UNK 0 6.943 -2.014 1.441 0.00 0.00 O+0 HETATM 33 O UNK 0 4.809 -1.528 1.944 0.00 0.00 O+0 HETATM 34 N UNK 0 7.445 -0.070 -0.228 0.00 0.00 N+1 HETATM 35 C UNK 0 7.346 -1.141 -1.195 0.00 0.00 C+0 HETATM 36 C UNK 0 7.524 1.194 -0.972 0.00 0.00 C+0 HETATM 37 C UNK 0 8.528 -0.237 0.681 0.00 0.00 C+0 HETATM 38 N UNK 0 2.604 0.001 -0.843 0.00 0.00 N+0 HETATM 39 H UNK 0 -6.238 -0.634 1.449 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.486 -1.253 2.944 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.357 0.505 2.578 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.862 1.051 0.840 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.811 0.102 -0.284 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.161 -1.539 -2.043 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.460 -1.312 -1.683 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.718 -2.831 0.352 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.149 -3.522 -1.223 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.715 -5.115 1.025 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.766 -3.886 1.792 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.028 -3.670 1.900 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.110 -3.005 -2.408 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.723 -1.899 -1.136 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.479 -1.309 -2.245 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.655 -3.933 -0.863 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.170 -3.180 0.743 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.334 -4.686 0.084 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.861 0.658 -2.439 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.657 2.997 -2.732 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.422 5.383 -2.019 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.053 6.694 2.261 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.332 4.135 1.446 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.902 1.600 1.960 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.339 1.775 1.126 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.360 -0.600 1.262 0.00 0.00 H+0 HETATM 65 H UNK 0 3.808 0.859 2.025 0.00 0.00 H+0 HETATM 66 H UNK 0 5.279 0.948 -1.282 0.00 0.00 H+0 HETATM 67 H UNK 0 5.074 -0.846 -1.238 0.00 0.00 H+0 HETATM 68 H UNK 0 6.157 0.918 1.119 0.00 0.00 H+0 HETATM 69 H UNK 0 4.725 -2.147 2.736 0.00 0.00 H+0 HETATM 70 H UNK 0 6.680 -1.972 -0.868 0.00 0.00 H+0 HETATM 71 H UNK 0 6.914 -0.784 -2.176 0.00 0.00 H+0 HETATM 72 H UNK 0 8.343 -1.600 -1.369 0.00 0.00 H+0 HETATM 73 H UNK 0 8.560 1.579 -0.954 0.00 0.00 H+0 HETATM 74 H UNK 0 7.193 1.046 -2.038 0.00 0.00 H+0 HETATM 75 H UNK 0 6.858 1.966 -0.534 0.00 0.00 H+0 HETATM 76 H UNK 0 8.212 -0.079 1.730 0.00 0.00 H+0 HETATM 77 H UNK 0 8.961 -1.259 0.503 0.00 0.00 H+0 HETATM 78 H UNK 0 9.340 0.484 0.411 0.00 0.00 H+0 HETATM 79 H UNK 0 2.674 -0.280 -1.858 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 42 43 CONECT 4 3 5 12 23 CONECT 5 4 6 44 45 CONECT 6 5 7 46 47 CONECT 7 6 8 9 CONECT 8 7 48 49 50 CONECT 9 7 10 11 CONECT 10 9 51 52 53 CONECT 11 9 54 55 56 CONECT 12 4 13 57 CONECT 13 12 14 21 CONECT 14 13 15 58 CONECT 15 14 16 59 CONECT 16 15 17 20 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 60 CONECT 20 16 21 61 CONECT 21 20 22 13 CONECT 22 21 23 62 63 CONECT 23 22 24 4 64 CONECT 24 23 25 CONECT 25 24 26 38 CONECT 26 25 27 CONECT 27 26 28 65 CONECT 28 27 29 38 CONECT 29 28 30 66 67 CONECT 30 29 31 34 68 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 69 CONECT 34 30 35 36 37 CONECT 35 34 70 71 72 CONECT 36 34 73 74 75 CONECT 37 34 76 77 78 CONECT 38 28 25 79 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 3 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 10 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 11 CONECT 57 12 CONECT 58 14 CONECT 59 15 CONECT 60 19 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 27 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 33 CONECT 70 35 CONECT 71 35 CONECT 72 35 CONECT 73 36 CONECT 74 36 CONECT 75 36 CONECT 76 37 CONECT 77 37 CONECT 78 37 CONECT 79 38 MASTER 0 0 0 0 0 0 0 0 79 0 162 0 END SMILES for NP0009704 (JBIR-73)[H]OC(=O)C1=C([H])C([H])=C2N([H])[C@@](C([H])([H])OC([H])([H])[H])(C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3=NC([H])=C(N3[H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C1[H] INCHI for NP0009704 (JBIR-73)InChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23-,24-,28+/m0/s1 3D Structure for NP0009704 (JBIR-73) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H41N4O5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 545.7200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 545.27922 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulfanyl}-1H-imidazol-5-yl)ethyl]trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-3,4-dihydro-1H-quinolin-3-yl]sulfanyl}-3H-imidazol-4-yl)ethyl]trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC[C@@]1(CCC(C)=C(C)C)NC2=C(CC1SC1=NC=C(CC(C(O)=O)[N+](C)(C)C)N1)C=C(C=C2)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23?,24?,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YOBJSABMZUGORZ-IGSWUVHTSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA024757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 52920658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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