Showing NP-Card for Pyrronamycin B (NP0003208)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:31:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyrronamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyrronamycin B is found in Streptomyces sp. It was first documented in 2000 (PMID: 10724011). Based on a literature review very few articles have been published on N-(6-amino-1-oxohex-4-en-2-yl)-3-cyano-3-{[4-(4-{[1-hydroxy-2-(N'-hydroxycarbamimidamido)ethylidene]amino}-1H-pyrrole-2-amido)-1H-pyrrol-2-yl]formamido}propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003208 (Pyrronamycin B)Mrv1652306242117463D 69 70 0 0 0 0 999 V2000 5.3216 -0.1915 3.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.8454 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -1.6612 2.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7652 -2.4416 1.2457 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6594 -1.6171 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.3554 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -2.0886 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -1.1924 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3307 -1.5107 -2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -2.4056 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -1.4061 -0.8644 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7142 -0.4682 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 0.4450 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 1.4334 -1.7558 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2308 1.2559 -3.1917 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8882 -0.9333 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.0642 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -1.8204 2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.3437 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.3618 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.3892 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.6288 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.6294 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.4464 3.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 0.8408 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 0.7412 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 1.0445 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5596 0.9368 1.0864 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.7348 0.8325 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 1.6539 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0222 -0.3592 -0.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3286 -0.1984 -0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4613 0.5502 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7634 0.6957 -2.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3492 1.1918 -2.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 2.4408 -3.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.3319 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 1.1996 3.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.8675 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.4139 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4160 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.9471 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -3.2673 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -3.1138 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.1388 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -0.9402 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -2.4417 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.3124 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -0.5213 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 0.4955 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 1.3370 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 2.4495 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1511 1.0850 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 2.0996 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.3024 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.9076 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8011 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 0.4706 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9154 2.1880 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0030 -1.2804 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -0.4478 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1908 1.6447 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2730 -0.1677 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 0.7881 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9707 3.0305 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.6138 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.3660 4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 1.5115 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.6195 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 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 19 20 2 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 27 37 2 0 0 0 0 37 38 1 0 0 0 0 21 39 2 0 0 0 0 39 40 1 0 0 0 0 40 19 1 0 0 0 0 38 25 1 0 0 0 0 3 41 1 1 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END 3D MOL for NP0003208 (Pyrronamycin B)RDKit 3D 69 70 0 0 0 0 0 0 0 0999 V2000 5.3216 -0.1915 3.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.8454 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -1.6612 2.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7652 -2.4416 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -1.6171 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.3554 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -2.0886 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -1.1924 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3307 -1.5107 -2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -2.4056 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -1.4061 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 -0.4682 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 0.4450 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 1.4334 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 1.2559 -3.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -0.9333 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.0642 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -1.8204 2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.3437 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.3618 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.3892 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.6288 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.6294 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.4464 3.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 0.8408 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 0.7412 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 1.0445 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5596 0.9368 1.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7348 0.8325 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 1.6539 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0222 -0.3592 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3286 -0.1984 -0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4613 0.5502 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7634 0.6957 -2.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3492 1.1918 -2.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 2.4408 -3.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.3319 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 1.1996 3.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.8675 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.4139 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4160 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.9471 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -3.2673 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -3.1138 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.1388 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -0.9402 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -2.4417 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.3124 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -0.5213 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 0.4955 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 1.3370 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 2.4495 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1511 1.0850 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 2.0996 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.3024 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.9076 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8011 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 0.4706 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9154 2.1880 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0030 -1.2804 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -0.4478 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1908 1.6447 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2730 -0.1677 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 0.7881 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9707 3.0305 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.6138 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.3660 4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 1.5115 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.6195 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 3 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 27 37 2 0 37 38 1 0 21 39 2 0 39 40 1 0 40 19 1 0 38 25 1 0 3 41 1 1 4 42 1 0 4 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 20 56 1 0 22 57 1 0 26 58 1 0 28 59 1 0 31 60 1 0 31 61 1 0 34 62 1 0 34 63 1 0 35 64 1 0 36 65 1 0 37 66 1 0 38 67 1 0 39 68 1 0 40 69 1 0 M END 3D SDF for NP0003208 (Pyrronamycin B)Mrv1652306242117463D 69 70 0 0 0 0 999 V2000 5.3216 -0.1915 3.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.8454 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -1.6612 2.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7652 -2.4416 1.2457 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6594 -1.6171 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.3554 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -2.0886 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -1.1924 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3307 -1.5107 -2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -2.4056 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -1.4061 -0.8644 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7142 -0.4682 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 0.4450 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 1.4334 -1.7558 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2308 1.2559 -3.1917 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8882 -0.9333 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.0642 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -1.8204 2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.3437 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.3618 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.3892 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.6288 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.6294 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.4464 3.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 0.8408 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 0.7412 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 1.0445 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5596 0.9368 1.0864 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.7348 0.8325 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 1.6539 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0222 -0.3592 -0.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3286 -0.1984 -0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4613 0.5502 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7634 0.6957 -2.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3492 1.1918 -2.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 2.4408 -3.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.3319 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 1.1996 3.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.8675 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.4139 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4160 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.9471 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -3.2673 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -3.1138 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.1388 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -0.9402 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -2.4417 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.3124 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -0.5213 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 0.4955 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 1.3370 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 2.4495 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1511 1.0850 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 2.0996 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.3024 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.9076 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8011 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 0.4706 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9154 2.1880 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0030 -1.2804 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -0.4478 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1908 1.6447 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2730 -0.1677 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 0.7881 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9707 3.0305 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.6138 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.3660 4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 1.5115 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.6195 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 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 19 20 2 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 27 37 2 0 0 0 0 37 38 1 0 0 0 0 21 39 2 0 0 0 0 39 40 1 0 0 0 0 40 19 1 0 0 0 0 38 25 1 0 0 0 0 3 41 1 1 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > <DATABASE_ID> NP0003208 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON([H])C(=N/C([H])([H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])[C@]([H])(C#N)C([H])([H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])N([H])[H])\N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34)/b2-1+/t13-,14-/m0/s1 > <INCHI_KEY> FPNMIDOXWDOTHZ-OWOJBTEDSA-N > <FORMULA> C23H29N11O6 > <MOLECULAR_WEIGHT> 555.556 > <EXACT_MASS> 555.230227698 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 57.613513502982414 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-{2-[(Z)-[amino(hydroxyamino)methylidene]amino]acetamido}-N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrrole-2-carboxamide > <ALOGPS_LOGP> 0.00 > <JCHEM_LOGP> -3.443420126333333 > <ALOGPS_LOGS> -3.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 12.507432952502423 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.786932768607437 > <JCHEM_PKA_STRONGEST_BASIC> 9.533437848957144 > <JCHEM_POLAR_SURFACE_AREA> 285.5 > <JCHEM_REFRACTIVITY> 155.98109999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-{2-[(Z)-[amino(hydroxyamino)methylidene]amino]acetamido}-N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrrole-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003208 (Pyrronamycin B)RDKit 3D 69 70 0 0 0 0 0 0 0 0999 V2000 5.3216 -0.1915 3.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.8454 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -1.6612 2.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7652 -2.4416 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -1.6171 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.3554 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -2.0886 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -1.1924 -1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3307 -1.5107 -2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -2.4056 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -1.4061 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 -0.4682 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 0.4450 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 1.4334 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 1.2559 -3.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -0.9333 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.0642 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -1.8204 2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.3437 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.3618 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.3892 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.6288 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.6294 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.4464 3.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 0.8408 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 0.7412 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 1.0445 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5596 0.9368 1.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7348 0.8325 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 1.6539 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0222 -0.3592 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3286 -0.1984 -0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4613 0.5502 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7634 0.6957 -2.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3492 1.1918 -2.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 2.4408 -3.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.3319 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 1.1996 3.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.8675 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.4139 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4160 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.9471 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -3.2673 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -3.1138 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.1388 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -0.9402 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -2.4417 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.3124 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -0.5213 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 0.4955 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 1.3370 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 2.4495 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1511 1.0850 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 2.0996 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.3024 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.9076 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8011 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 0.4706 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9154 2.1880 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0030 -1.2804 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -0.4478 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1908 1.6447 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2730 -0.1677 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 0.7881 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9707 3.0305 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.6138 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.3660 4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 1.5115 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.6195 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 3 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 27 37 2 0 37 38 1 0 21 39 2 0 39 40 1 0 40 19 1 0 38 25 1 0 3 41 1 1 4 42 1 0 4 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 20 56 1 0 22 57 1 0 26 58 1 0 28 59 1 0 31 60 1 0 31 61 1 0 34 62 1 0 34 63 1 0 35 64 1 0 36 65 1 0 37 66 1 0 38 67 1 0 39 68 1 0 40 69 1 0 M END PDB for NP0003208 (Pyrronamycin B)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 N UNK 0 5.322 -0.192 3.843 0.00 0.00 N+0 HETATM 2 C UNK 0 4.697 -0.845 3.121 0.00 0.00 C+0 HETATM 3 C UNK 0 3.905 -1.661 2.176 0.00 0.00 C+0 HETATM 4 C UNK 0 4.765 -2.442 1.246 0.00 0.00 C+0 HETATM 5 C UNK 0 5.659 -1.617 0.430 0.00 0.00 C+0 HETATM 6 O UNK 0 5.604 -0.355 0.605 0.00 0.00 O+0 HETATM 7 N UNK 0 6.572 -2.089 -0.525 0.00 0.00 N+0 HETATM 8 C UNK 0 7.433 -1.192 -1.282 0.00 0.00 C+0 HETATM 9 C UNK 0 7.331 -1.511 -2.712 0.00 0.00 C+0 HETATM 10 O UNK 0 6.622 -2.406 -3.107 0.00 0.00 O+0 HETATM 11 C UNK 0 8.895 -1.406 -0.864 0.00 0.00 C+0 HETATM 12 C UNK 0 9.714 -0.468 -1.649 0.00 0.00 C+0 HETATM 13 C UNK 0 10.448 0.445 -1.041 0.00 0.00 C+0 HETATM 14 C UNK 0 11.307 1.433 -1.756 0.00 0.00 C+0 HETATM 15 N UNK 0 11.231 1.256 -3.192 0.00 0.00 N+0 HETATM 16 N UNK 0 2.888 -0.933 1.495 0.00 0.00 N+0 HETATM 17 C UNK 0 1.541 -1.064 1.883 0.00 0.00 C+0 HETATM 18 O UNK 0 1.247 -1.820 2.838 0.00 0.00 O+0 HETATM 19 C UNK 0 0.434 -0.344 1.210 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.890 -0.362 1.590 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.619 0.389 0.706 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.048 0.629 0.779 0.00 0.00 N+0 HETATM 23 C UNK 0 -3.692 0.629 2.030 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.025 0.446 3.070 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.126 0.841 2.146 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.084 0.741 1.187 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.356 1.044 1.728 0.00 0.00 C+0 HETATM 28 N UNK 0 -8.560 0.937 1.086 0.00 0.00 N+0 HETATM 29 C UNK 0 -9.735 0.833 0.460 0.00 0.00 C+0 HETATM 30 O UNK 0 -10.717 1.654 0.523 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.022 -0.359 -0.445 0.00 0.00 C+0 HETATM 32 N UNK 0 -11.329 -0.198 -0.986 0.00 0.00 N+0 HETATM 33 C UNK 0 -11.461 0.550 -2.048 0.00 0.00 C+0 HETATM 34 N UNK 0 -12.763 0.696 -2.567 0.00 0.00 N+0 HETATM 35 N UNK 0 -10.349 1.192 -2.653 0.00 0.00 N+0 HETATM 36 O UNK 0 -10.565 2.441 -3.125 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.063 1.332 3.073 0.00 0.00 C+0 HETATM 38 N UNK 0 -5.750 1.200 3.275 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.724 0.868 -0.219 0.00 0.00 C+0 HETATM 40 N UNK 0 0.490 0.414 0.109 0.00 0.00 N+0 HETATM 41 H UNK 0 3.413 -2.416 2.874 0.00 0.00 H+0 HETATM 42 H UNK 0 4.056 -2.947 0.523 0.00 0.00 H+0 HETATM 43 H UNK 0 5.271 -3.267 1.785 0.00 0.00 H+0 HETATM 44 H UNK 0 6.643 -3.114 -0.712 0.00 0.00 H+0 HETATM 45 H UNK 0 7.223 -0.139 -1.015 0.00 0.00 H+0 HETATM 46 H UNK 0 7.894 -0.940 -3.428 0.00 0.00 H+0 HETATM 47 H UNK 0 9.196 -2.442 -1.191 0.00 0.00 H+0 HETATM 48 H UNK 0 9.019 -1.312 0.234 0.00 0.00 H+0 HETATM 49 H UNK 0 9.725 -0.521 -2.715 0.00 0.00 H+0 HETATM 50 H UNK 0 10.434 0.496 0.051 0.00 0.00 H+0 HETATM 51 H UNK 0 12.351 1.337 -1.382 0.00 0.00 H+0 HETATM 52 H UNK 0 10.960 2.450 -1.513 0.00 0.00 H+0 HETATM 53 H UNK 0 12.151 1.085 -3.622 0.00 0.00 H+0 HETATM 54 H UNK 0 10.793 2.100 -3.624 0.00 0.00 H+0 HETATM 55 H UNK 0 3.133 -0.302 0.710 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.253 -0.908 2.461 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.603 0.801 -0.082 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.942 0.471 0.151 0.00 0.00 H+0 HETATM 59 H UNK 0 -8.915 2.188 1.538 0.00 0.00 H+0 HETATM 60 H UNK 0 -10.003 -1.280 0.207 0.00 0.00 H+0 HETATM 61 H UNK 0 -9.211 -0.448 -1.179 0.00 0.00 H+0 HETATM 62 H UNK 0 -13.191 1.645 -2.602 0.00 0.00 H+0 HETATM 63 H UNK 0 -13.273 -0.168 -2.907 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.400 0.788 -2.759 0.00 0.00 H+0 HETATM 65 H UNK 0 -10.971 3.030 -2.465 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.802 1.614 3.821 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.317 1.366 4.213 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.000 1.512 -1.069 0.00 0.00 H+0 HETATM 69 H UNK 0 1.389 0.620 -0.431 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 16 41 CONECT 4 3 5 42 43 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 44 CONECT 8 7 9 11 45 CONECT 9 8 10 46 CONECT 10 9 CONECT 11 8 12 47 48 CONECT 12 11 13 49 CONECT 13 12 14 50 CONECT 14 13 15 51 52 CONECT 15 14 53 54 CONECT 16 3 17 55 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 40 CONECT 20 19 21 56 CONECT 21 20 22 39 CONECT 22 21 23 57 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 38 CONECT 26 25 27 58 CONECT 27 26 28 37 CONECT 28 27 29 59 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 60 61 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 62 63 CONECT 35 33 36 64 CONECT 36 35 65 CONECT 37 27 38 66 CONECT 38 37 25 67 CONECT 39 21 40 68 CONECT 40 39 19 69 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 20 CONECT 57 22 CONECT 58 26 CONECT 59 28 CONECT 60 31 CONECT 61 31 CONECT 62 34 CONECT 63 34 CONECT 64 35 CONECT 65 36 CONECT 66 37 CONECT 67 38 CONECT 68 39 CONECT 69 40 MASTER 0 0 0 0 0 0 0 0 69 0 140 0 END SMILES for NP0003208 (Pyrronamycin B)[H]ON([H])C(=N/C([H])([H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])C1=C([H])N([H])C(=C1[H])C(=O)N([H])[C@]([H])(C#N)C([H])([H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])N([H])[H])\N([H])[H] INCHI for NP0003208 (Pyrronamycin B)InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34)/b2-1+/t13-,14-/m0/s1 3D Structure for NP0003208 (Pyrronamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H29N11O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 555.5560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 555.23023 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-{2-[(Z)-[amino(hydroxyamino)methylidene]amino]acetamido}-N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrrole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-{2-[(Z)-[amino(hydroxyamino)methylidene]amino]acetamido}-N-(5-{[(1S)-2-{[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]carbamoyl}-1-cyanoethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrrole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | NC\C=C\CC(NC(=O)CC(NC(=O)C1=CC(NC(=O)C2=CC(NC(=O)CN=C(N)NO)=CN2)=CN1)C#N)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34)/b2-1+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FPNMIDOXWDOTHZ-OWOJBTEDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA007224 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8004863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9829126 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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