Showing NP-Card for Petrosifungin A (NP0005209)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:31:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Petrosifungin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Petrosifungin A is found in Penicillium brevicompactum. It was first documented in 2004 (PMID: 15043401). Based on a literature review very few articles have been published on N-[(3S,9S,12S,13R,16S,23S)-11-hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]Heptacos-10-en-12-yl]benzenecarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005209 (Petrosifungin A)Mrv1652307012118013D 90 94 0 0 0 0 999 V2000 2.0691 4.6153 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 3.4494 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3778 3.9104 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 3.0719 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 1.9959 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.6194 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.0966 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.0936 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5140 -0.2128 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.1127 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 0.5250 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 0.0124 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 0.4208 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 0.3353 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 -0.1835 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.5927 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -0.4921 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.5283 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1584 -2.2932 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -1.3956 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -2.2125 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.1530 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.3446 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7561 -4.5640 -0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6780 -5.7429 -0.5038 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8720 -5.2183 -1.2899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5902 -4.3127 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7786 -3.3251 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.3700 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -2.7304 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.9460 1.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9115 -0.3115 2.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3649 -0.1944 2.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7568 0.1079 0.7143 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8361 -0.4608 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4861 -0.1319 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.8594 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.7386 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 2.0178 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0509 3.0064 0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2872 4.0541 -0.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4981 3.5570 -1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3972 2.8516 -0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.8429 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.6110 -2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.5688 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 4.4537 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 4.8062 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6318 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 4.4351 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 4.6558 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 3.0975 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 4.0122 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.2676 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.3611 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.5523 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 0.8187 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 0.6608 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7463 -0.2586 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.9967 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.8403 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.9019 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.4262 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.7686 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.3303 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -3.1223 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4112 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -4.9193 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -6.1065 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -6.4980 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -6.0405 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -4.6804 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.8866 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -4.9960 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.8313 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -0.9070 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.6793 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 0.6707 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.0547 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 1.2082 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 -0.3379 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.0248 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -1.5426 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.7179 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 3.5200 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 2.5158 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 4.0868 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.0651 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 4.4351 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.9568 -2.0908 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 4 1 0 0 0 0 17 12 1 0 0 0 0 28 23 1 0 0 0 0 36 31 1 0 0 0 0 43 39 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 6 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 1 0 0 0 5 54 1 0 0 0 0 8 55 1 6 0 0 0 9 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 6 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 23 66 1 1 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 31 75 1 1 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 39 84 1 1 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 M END 3D MOL for NP0005209 (Petrosifungin A)RDKit 3D 90 94 0 0 0 0 0 0 0 0999 V2000 2.0691 4.6153 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 3.4494 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3778 3.9104 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 3.0719 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 1.9959 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.6194 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.0966 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.0936 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5140 -0.2128 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.1127 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 0.5250 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 0.0124 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 0.4208 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 0.3353 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 -0.1835 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.5927 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -0.4921 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.5283 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1584 -2.2932 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -1.3956 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -2.2125 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.1530 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.3446 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7561 -4.5640 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -5.7429 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -5.2183 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -4.3127 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -3.3251 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.3700 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -2.7304 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.9460 1.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9115 -0.3115 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -0.1944 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 0.1079 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -0.4608 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -0.1319 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.8594 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.7386 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 2.0178 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0509 3.0064 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 4.0541 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 3.5570 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 2.8516 -0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.8429 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.6110 -2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.5688 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 4.4537 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 4.8062 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6318 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 4.4351 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 4.6558 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 3.0975 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 4.0122 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.2676 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.3611 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.5523 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 0.8187 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 0.6608 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7463 -0.2586 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.9967 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.8403 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.9019 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.4262 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.7686 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.3303 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -3.1223 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4112 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -4.9193 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -6.1065 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -6.4980 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -6.0405 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -4.6804 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.8866 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -4.9960 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.8313 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -0.9070 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.6793 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 0.6707 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.0547 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 1.2082 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 -0.3379 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.0248 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -1.5426 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.7179 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 3.5200 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 2.5158 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 4.0868 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.0651 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 4.4351 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.9568 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 8 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 4 1 0 17 12 1 0 28 23 1 0 36 31 1 0 43 39 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 6 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 1 5 54 1 0 8 55 1 6 9 56 1 0 13 57 1 0 14 58 1 0 15 59 1 0 16 60 1 0 17 61 1 0 18 62 1 6 19 63 1 0 19 64 1 0 19 65 1 0 23 66 1 1 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 31 75 1 1 32 76 1 0 32 77 1 0 33 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 35 82 1 0 35 83 1 0 39 84 1 1 40 85 1 0 40 86 1 0 41 87 1 0 41 88 1 0 42 89 1 0 42 90 1 0 M END 3D SDF for NP0005209 (Petrosifungin A)Mrv1652307012118013D 90 94 0 0 0 0 999 V2000 2.0691 4.6153 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 3.4494 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3778 3.9104 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 3.0719 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 1.9959 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.6194 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.0966 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.0936 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5140 -0.2128 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.1127 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 0.5250 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 0.0124 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 0.4208 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 0.3353 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 -0.1835 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.5927 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -0.4921 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.5283 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1584 -2.2932 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -1.3956 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -2.2125 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.1530 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.3446 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7561 -4.5640 -0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6780 -5.7429 -0.5038 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8720 -5.2183 -1.2899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5902 -4.3127 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7786 -3.3251 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.3700 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -2.7304 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.9460 1.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9115 -0.3115 2.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3649 -0.1944 2.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7568 0.1079 0.7143 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8361 -0.4608 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4861 -0.1319 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.8594 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.7386 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 2.0178 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0509 3.0064 0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2872 4.0541 -0.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4981 3.5570 -1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3972 2.8516 -0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.8429 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.6110 -2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.5688 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 4.4537 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 4.8062 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6318 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 4.4351 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 4.6558 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 3.0975 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 4.0122 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.2676 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.3611 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.5523 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 0.8187 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 0.6608 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7463 -0.2586 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.9967 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.8403 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.9019 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.4262 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.7686 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.3303 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -3.1223 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4112 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -4.9193 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -6.1065 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -6.4980 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -6.0405 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -4.6804 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.8866 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -4.9960 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.8313 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -0.9070 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.6793 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 0.6707 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.0547 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 1.2082 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 -0.3379 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.0248 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -1.5426 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.7179 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 3.5200 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 2.5158 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 4.0868 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.0651 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 4.4351 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.9568 -2.0908 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 4 1 0 0 0 0 17 12 1 0 0 0 0 28 23 1 0 0 0 0 36 31 1 0 0 0 0 43 39 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 6 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 1 0 0 0 5 54 1 0 0 0 0 8 55 1 6 0 0 0 9 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 6 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 23 66 1 1 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 31 75 1 1 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 39 84 1 1 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 M END > <DATABASE_ID> NP0005209 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39)/t21-,23+,24+,25+,26+,27+/m1/s1 > <INCHI_KEY> DZRYOWIZOWQPCR-JIGKBLADSA-N > <FORMULA> C33H45N5O7 > <MOLECULAR_WEIGHT> 623.751 > <EXACT_MASS> 623.331898809 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 66.36399032770973 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(3S,9S,12S,13R,16S,23S)-13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0^{3,7}.0^{16,21}]heptacosan-12-yl]benzamide > <ALOGPS_LOGP> 2.02 > <JCHEM_LOGP> 1.576999204333333 > <ALOGPS_LOGS> -3.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.110634850038398 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.102905130129448 > <JCHEM_PKA_STRONGEST_BASIC> -1.270696312723758 > <JCHEM_POLAR_SURFACE_AREA> 145.43 > <JCHEM_REFRACTIVITY> 163.53640000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.50e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(3S,9S,12S,13R,16S,23S)-9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0^{3,7}.0^{16,21}]heptacosan-12-yl]benzamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005209 (Petrosifungin A)RDKit 3D 90 94 0 0 0 0 0 0 0 0999 V2000 2.0691 4.6153 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 3.4494 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3778 3.9104 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 3.0719 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 1.9959 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.6194 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.0966 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.0936 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5140 -0.2128 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.1127 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 0.5250 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 0.0124 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 0.4208 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 0.3353 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 -0.1835 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.5927 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -0.4921 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.5283 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1584 -2.2932 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -1.3956 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -2.2125 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.1530 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.3446 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7561 -4.5640 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -5.7429 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -5.2183 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -4.3127 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -3.3251 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.3700 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -2.7304 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.9460 1.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9115 -0.3115 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -0.1944 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 0.1079 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -0.4608 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -0.1319 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.8594 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.7386 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 2.0178 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0509 3.0064 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 4.0541 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 3.5570 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 2.8516 -0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.8429 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.6110 -2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.5688 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 4.4537 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 4.8062 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6318 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 4.4351 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 4.6558 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 3.0975 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 4.0122 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.2676 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.3611 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.5523 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 0.8187 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 0.6608 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7463 -0.2586 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.9967 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.8403 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.9019 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.4262 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.7686 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.3303 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -3.1223 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4112 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -4.9193 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -6.1065 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -6.4980 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -6.0405 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -4.6804 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.8866 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -4.9960 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.8313 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -0.9070 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.6793 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 0.6707 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.0547 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 1.2082 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 -0.3379 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.0248 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -1.5426 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.7179 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 3.5200 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 2.5158 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 4.0868 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.0651 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 4.4351 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.9568 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 8 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 4 1 0 17 12 1 0 28 23 1 0 36 31 1 0 43 39 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 6 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 1 5 54 1 0 8 55 1 6 9 56 1 0 13 57 1 0 14 58 1 0 15 59 1 0 16 60 1 0 17 61 1 0 18 62 1 6 19 63 1 0 19 64 1 0 19 65 1 0 23 66 1 1 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 31 75 1 1 32 76 1 0 32 77 1 0 33 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 35 82 1 0 35 83 1 0 39 84 1 1 40 85 1 0 40 86 1 0 41 87 1 0 41 88 1 0 42 89 1 0 42 90 1 0 M END PDB for NP0005209 (Petrosifungin A)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 2.069 4.615 -1.594 0.00 0.00 C+0 HETATM 2 C UNK 0 2.357 3.449 -0.635 0.00 0.00 C+0 HETATM 3 C UNK 0 3.378 3.910 0.357 0.00 0.00 C+0 HETATM 4 C UNK 0 1.028 3.072 0.035 0.00 0.00 C+0 HETATM 5 N UNK 0 1.269 1.996 0.930 0.00 0.00 N+0 HETATM 6 C UNK 0 1.321 0.619 0.692 0.00 0.00 C+0 HETATM 7 O UNK 0 0.594 -0.097 1.481 0.00 0.00 O+0 HETATM 8 C UNK 0 2.103 -0.094 -0.341 0.00 0.00 C+0 HETATM 9 N UNK 0 3.514 -0.213 0.058 0.00 0.00 N+0 HETATM 10 C UNK 0 4.576 0.113 -0.803 0.00 0.00 C+0 HETATM 11 O UNK 0 4.289 0.525 -1.977 0.00 0.00 O+0 HETATM 12 C UNK 0 5.974 0.012 -0.449 0.00 0.00 C+0 HETATM 13 C UNK 0 6.986 0.421 -1.316 0.00 0.00 C+0 HETATM 14 C UNK 0 8.315 0.335 -1.006 0.00 0.00 C+0 HETATM 15 C UNK 0 8.697 -0.184 0.234 0.00 0.00 C+0 HETATM 16 C UNK 0 7.722 -0.593 1.107 0.00 0.00 C+0 HETATM 17 C UNK 0 6.380 -0.492 0.761 0.00 0.00 C+0 HETATM 18 C UNK 0 1.525 -1.528 -0.455 0.00 0.00 C+0 HETATM 19 C UNK 0 2.158 -2.293 0.664 0.00 0.00 C+0 HETATM 20 O UNK 0 0.160 -1.396 -0.434 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.877 -2.212 -0.710 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.618 -2.153 -1.762 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.340 -3.345 0.188 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.756 -4.564 -0.385 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.678 -5.743 -0.504 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.872 -5.218 -1.290 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.590 -4.313 -0.350 0.00 0.00 C+0 HETATM 28 N UNK 0 -2.779 -3.325 0.319 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.486 -2.370 1.097 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.561 -2.730 1.705 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.095 -0.946 1.288 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.912 -0.312 2.405 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.365 -0.194 2.108 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.757 0.108 0.714 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.836 -0.461 -0.353 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.486 -0.132 0.135 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.747 0.859 -0.492 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.667 0.739 -1.769 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.059 2.018 0.183 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.051 3.006 0.763 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.287 4.054 -0.276 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.498 3.557 -1.468 0.00 0.00 C+0 HETATM 43 N UNK 0 -1.397 2.852 -0.835 0.00 0.00 N+0 HETATM 44 C UNK 0 0.018 2.843 -1.014 0.00 0.00 C+0 HETATM 45 O UNK 0 0.398 2.611 -2.219 0.00 0.00 O+0 HETATM 46 H UNK 0 2.513 5.569 -1.186 0.00 0.00 H+0 HETATM 47 H UNK 0 2.547 4.454 -2.565 0.00 0.00 H+0 HETATM 48 H UNK 0 0.995 4.806 -1.684 0.00 0.00 H+0 HETATM 49 H UNK 0 2.730 2.632 -1.248 0.00 0.00 H+0 HETATM 50 H UNK 0 2.920 4.435 1.220 0.00 0.00 H+0 HETATM 51 H UNK 0 4.029 4.656 -0.142 0.00 0.00 H+0 HETATM 52 H UNK 0 4.042 3.098 0.702 0.00 0.00 H+0 HETATM 53 H UNK 0 0.787 4.012 0.627 0.00 0.00 H+0 HETATM 54 H UNK 0 1.438 2.268 1.960 0.00 0.00 H+0 HETATM 55 H UNK 0 1.976 0.361 -1.318 0.00 0.00 H+0 HETATM 56 H UNK 0 3.735 -0.552 1.020 0.00 0.00 H+0 HETATM 57 H UNK 0 6.668 0.819 -2.267 0.00 0.00 H+0 HETATM 58 H UNK 0 9.076 0.661 -1.700 0.00 0.00 H+0 HETATM 59 H UNK 0 9.746 -0.259 0.497 0.00 0.00 H+0 HETATM 60 H UNK 0 8.038 -0.997 2.074 0.00 0.00 H+0 HETATM 61 H UNK 0 5.678 -0.840 1.513 0.00 0.00 H+0 HETATM 62 H UNK 0 1.984 -1.902 -1.398 0.00 0.00 H+0 HETATM 63 H UNK 0 3.247 -2.426 0.384 0.00 0.00 H+0 HETATM 64 H UNK 0 2.199 -1.769 1.634 0.00 0.00 H+0 HETATM 65 H UNK 0 1.783 -3.330 0.761 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.833 -3.122 1.158 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.296 -4.411 -1.386 0.00 0.00 H+0 HETATM 68 H UNK 0 0.100 -4.919 0.255 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.030 -6.106 0.467 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.185 -6.498 -1.134 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.575 -6.040 -1.545 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.544 -4.680 -2.211 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.452 -3.887 -0.909 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.086 -4.996 0.411 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.041 -0.831 1.559 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.808 -0.907 3.354 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.465 0.679 2.614 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.737 0.671 2.741 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.967 -1.055 2.486 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.885 1.208 0.569 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.758 -0.338 0.503 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.069 -0.025 -1.319 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.000 -1.543 -0.392 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.393 1.718 0.986 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.598 3.520 1.660 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.958 2.516 1.142 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.370 4.087 -0.529 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.946 5.065 0.003 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.207 4.435 -2.066 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.148 2.957 -2.091 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 4 49 CONECT 3 2 50 51 52 CONECT 4 2 5 44 53 CONECT 5 4 6 54 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 18 55 CONECT 9 8 10 56 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 17 CONECT 13 12 14 57 CONECT 14 13 15 58 CONECT 15 14 16 59 CONECT 16 15 17 60 CONECT 17 16 12 61 CONECT 18 8 19 20 62 CONECT 19 18 63 64 65 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 66 CONECT 24 23 25 67 68 CONECT 25 24 26 69 70 CONECT 26 25 27 71 72 CONECT 27 26 28 73 74 CONECT 28 27 29 23 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 75 CONECT 32 31 33 76 77 CONECT 33 32 34 78 79 CONECT 34 33 35 80 81 CONECT 35 34 36 82 83 CONECT 36 35 37 31 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 43 84 CONECT 40 39 41 85 86 CONECT 41 40 42 87 88 CONECT 42 41 43 89 90 CONECT 43 42 44 39 CONECT 44 43 45 4 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 5 CONECT 55 8 CONECT 56 9 CONECT 57 13 CONECT 58 14 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 27 CONECT 74 27 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 33 CONECT 80 34 CONECT 81 34 CONECT 82 35 CONECT 83 35 CONECT 84 39 CONECT 85 40 CONECT 86 40 CONECT 87 41 CONECT 88 41 CONECT 89 42 CONECT 90 42 MASTER 0 0 0 0 0 0 0 0 90 0 188 0 END SMILES for NP0005209 (Petrosifungin A)[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005209 (Petrosifungin A)InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39)/t21-,23+,24+,25+,26+,27+/m1/s1 3D Structure for NP0005209 (Petrosifungin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H45N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 623.7510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 623.33190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(3S,9S,12S,13R,16S,23S)-13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0^{3,7}.0^{16,21}]heptacosan-12-yl]benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(3S,9S,12S,13R,16S,23S)-9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0^{3,7}.0^{16,21}]heptacosan-12-yl]benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=CC=CC=C2)[C@@H](C)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39)/t21-,23+,24+,25+,26+,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DZRYOWIZOWQPCR-JIGKBLADSA-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 | NPA006315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10186288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21576433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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