Showing NP-Card for Pipercyclobutanamide B (NP0025422)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:33:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025422 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pipercyclobutanamide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pipercyclobutanamide B is found in Piper nigrum and Piper nigrum. It was first documented in 2001 (Fujiwara, Y., et al.). Based on a literature review very few articles have been published on (2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025422 (Pipercyclobutanamide B)Mrv1652306192119333D 84 90 0 0 0 0 999 V2000 1.9496 -1.4992 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.5953 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.7380 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9630 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -0.1159 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6241 -0.4470 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8852 -1.6657 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8786 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -3.9635 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -3.8260 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -2.6686 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.5911 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -2.7268 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -4.0548 4.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8095 -4.7617 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.6480 -1.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4419 -0.2046 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 0.9834 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -1.1772 -2.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6015 -1.8180 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3658 -3.1111 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7590 -2.7632 -1.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8718 -1.2656 -1.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7654 -0.7931 -2.6051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8385 0.3463 -1.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0808 0.0330 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.6925 -3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.4420 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 1.0848 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.8459 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 0.8700 -6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.6767 -7.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4733 -8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.4615 -8.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6493 -7.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.2546 -9.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 0.1328 -10.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0317 0.2725 -9.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.7111 3.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -1.9111 3.9147 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7016 -2.5013 4.8443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1423 -1.4475 5.7939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3758 -0.2455 5.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6974 0.3241 4.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7043 1.5713 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 1.9843 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.9951 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.4570 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.9773 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -4.8741 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.6937 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -3.9786 5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -4.6319 4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.6509 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -2.8173 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -3.1324 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -4.1956 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -2.6595 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 -3.0665 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -3.3220 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8515 -1.0388 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 -0.7198 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2545 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 0.2892 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.3972 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.7210 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.4505 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.3119 -5.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.8171 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.0310 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 0.6874 -7.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 0.6531 -7.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -0.8510 -10.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.9058 -11.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.6165 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.6742 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.9145 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -3.3298 5.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.1251 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8787 6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.5521 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5305 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.7542 4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.1318 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 10 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 11 1 0 0 0 0 25 5 1 0 0 0 0 16 17 1 0 0 0 0 35 30 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 34 35 2 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 26 27 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 33 38 1 0 0 0 0 4 3 2 0 0 0 0 7 8 2 0 0 0 0 3 2 1 0 0 0 0 38 37 1 0 0 0 0 2 39 1 0 0 0 0 8 9 1 0 0 0 0 2 1 2 0 0 0 0 39 40 1 0 0 0 0 9 10 2 0 0 0 0 37 36 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 10 1 0 0 0 0 39 44 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 36 34 1 0 0 0 0 16 54 1 6 0 0 0 32 33 2 0 0 0 0 5 47 1 6 0 0 0 30 29 1 0 0 0 0 25 65 1 1 0 0 0 34 33 1 0 0 0 0 6 48 1 1 0 0 0 28 29 2 0 0 0 0 17 18 2 0 0 0 0 27 28 1 0 0 0 0 35 72 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 29 69 1 0 0 0 0 28 68 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 4 46 1 0 0 0 0 3 45 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END 3D MOL for NP0025422 (Pipercyclobutanamide B)RDKit 3D 84 90 0 0 0 0 0 0 0 0999 V2000 1.9496 -1.4992 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.5953 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.7380 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9630 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -0.1159 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6241 -0.4470 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8852 -1.6657 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8786 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -3.9635 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -3.8260 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -2.6686 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.5911 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -2.7268 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -4.0548 4.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -4.7617 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.6480 -1.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4419 -0.2046 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 0.9834 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -1.1772 -2.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6015 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -3.1111 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -2.7632 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8718 -1.2656 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -0.7931 -2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 0.3463 -1.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0808 0.0330 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.6925 -3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.4420 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 1.0848 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.8459 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 0.8700 -6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.6767 -7.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4733 -8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.4615 -8.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6493 -7.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.2546 -9.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 0.1328 -10.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 0.2725 -9.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.7111 3.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -1.9111 3.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -2.5013 4.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -1.4475 5.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -0.2455 5.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 0.3241 4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 1.5713 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 1.9843 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.9951 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.4570 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.9773 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -4.8741 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.6937 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -3.9786 5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -4.6319 4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.6509 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -2.8173 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -3.1324 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -4.1956 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -2.6595 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 -3.0665 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -3.3220 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8515 -1.0388 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 -0.7198 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2545 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 0.2892 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.3972 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.7210 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.4505 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.3119 -5.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.8171 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.0310 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 0.6874 -7.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 0.6531 -7.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -0.8510 -10.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.9058 -11.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.6165 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.6742 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.9145 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -3.3298 5.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.1251 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8787 6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.5521 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5305 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.7542 4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.1318 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 10 15 1 0 15 14 1 0 14 13 1 0 13 11 1 0 25 5 1 0 16 17 1 0 35 30 1 0 17 19 1 0 19 20 1 0 34 35 2 0 30 31 2 0 5 6 1 0 6 16 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 16 25 1 0 25 26 1 0 31 32 1 0 26 27 2 0 6 7 1 0 5 4 1 0 33 38 1 0 4 3 2 0 7 8 2 0 3 2 1 0 38 37 1 0 2 39 1 0 8 9 1 0 2 1 2 0 39 40 1 0 9 10 2 0 37 36 1 0 11 12 2 0 12 7 1 0 11 10 1 0 39 44 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 36 34 1 0 16 54 1 6 32 33 2 0 5 47 1 6 30 29 1 0 25 65 1 1 34 33 1 0 6 48 1 1 28 29 2 0 17 18 2 0 27 28 1 0 35 72 1 0 31 70 1 0 32 71 1 0 37 73 1 0 37 74 1 0 29 69 1 0 28 68 1 0 8 49 1 0 9 50 1 0 12 51 1 0 14 52 1 0 14 53 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 26 66 1 0 27 67 1 0 4 46 1 0 3 45 1 0 40 75 1 0 40 76 1 0 41 77 1 0 41 78 1 0 42 79 1 0 42 80 1 0 43 81 1 0 43 82 1 0 44 83 1 0 44 84 1 0 M END 3D SDF for NP0025422 (Pipercyclobutanamide B)Mrv1652306192119333D 84 90 0 0 0 0 999 V2000 1.9496 -1.4992 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.5953 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.7380 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9630 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -0.1159 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6241 -0.4470 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8852 -1.6657 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8786 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -3.9635 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -3.8260 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -2.6686 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.5911 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -2.7268 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -4.0548 4.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8095 -4.7617 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.6480 -1.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4419 -0.2046 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 0.9834 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -1.1772 -2.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6015 -1.8180 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3658 -3.1111 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7590 -2.7632 -1.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8718 -1.2656 -1.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7654 -0.7931 -2.6051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8385 0.3463 -1.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0808 0.0330 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.6925 -3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.4420 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 1.0848 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.8459 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 0.8700 -6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.6767 -7.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4733 -8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.4615 -8.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6493 -7.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.2546 -9.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 0.1328 -10.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0317 0.2725 -9.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.7111 3.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -1.9111 3.9147 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7016 -2.5013 4.8443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1423 -1.4475 5.7939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3758 -0.2455 5.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6974 0.3241 4.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7043 1.5713 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 1.9843 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.9951 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.4570 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.9773 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -4.8741 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.6937 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -3.9786 5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -4.6319 4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.6509 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -2.8173 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -3.1324 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -4.1956 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -2.6595 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 -3.0665 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -3.3220 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8515 -1.0388 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 -0.7198 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2545 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 0.2892 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.3972 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.7210 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.4505 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.3119 -5.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.8171 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.0310 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 0.6874 -7.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 0.6531 -7.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -0.8510 -10.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.9058 -11.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.6165 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.6742 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.9145 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -3.3298 5.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.1251 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8787 6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.5521 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5305 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.7542 4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.1318 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 10 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 11 1 0 0 0 0 25 5 1 0 0 0 0 16 17 1 0 0 0 0 35 30 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 34 35 2 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 26 27 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 33 38 1 0 0 0 0 4 3 2 0 0 0 0 7 8 2 0 0 0 0 3 2 1 0 0 0 0 38 37 1 0 0 0 0 2 39 1 0 0 0 0 8 9 1 0 0 0 0 2 1 2 0 0 0 0 39 40 1 0 0 0 0 9 10 2 0 0 0 0 37 36 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 10 1 0 0 0 0 39 44 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 36 34 1 0 0 0 0 16 54 1 6 0 0 0 32 33 2 0 0 0 0 5 47 1 6 0 0 0 30 29 1 0 0 0 0 25 65 1 1 0 0 0 34 33 1 0 0 0 0 6 48 1 1 0 0 0 28 29 2 0 0 0 0 17 18 2 0 0 0 0 27 28 1 0 0 0 0 35 72 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 29 69 1 0 0 0 0 28 68 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 4 46 1 0 0 0 0 3 45 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END > <DATABASE_ID> NP0025422 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C(\C(\[H])=C(/[H])[C@]1([H])[C@@]([H])(C(\[H])=C(\[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=C(\[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1 > <INCHI_KEY> QFSZYBIYCZLMMS-FYHGELSASA-N > <FORMULA> C36H40N2O6 > <MOLECULAR_WEIGHT> 596.724 > <EXACT_MASS> 596.288637016 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 66.80640392903891 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one > <ALOGPS_LOGP> 5.49 > <JCHEM_LOGP> 5.061553043000002 > <ALOGPS_LOGS> -5.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 0.5451927179353762 > <JCHEM_POLAR_SURFACE_AREA> 77.54 > <JCHEM_REFRACTIVITY> 170.12659999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025422 (Pipercyclobutanamide B)RDKit 3D 84 90 0 0 0 0 0 0 0 0999 V2000 1.9496 -1.4992 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.5953 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.7380 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9630 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -0.1159 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6241 -0.4470 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8852 -1.6657 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8786 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -3.9635 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -3.8260 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -2.6686 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.5911 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -2.7268 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -4.0548 4.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -4.7617 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.6480 -1.6158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4419 -0.2046 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 0.9834 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -1.1772 -2.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6015 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -3.1111 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -2.7632 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8718 -1.2656 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -0.7931 -2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 0.3463 -1.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0808 0.0330 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.6925 -3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.4420 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 1.0848 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.8459 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 0.8700 -6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.6767 -7.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4733 -8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.4615 -8.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6493 -7.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.2546 -9.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 0.1328 -10.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 0.2725 -9.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.7111 3.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -1.9111 3.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -2.5013 4.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -1.4475 5.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -0.2455 5.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 0.3241 4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 1.5713 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 1.9843 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.9951 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.4570 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.9773 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -4.8741 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.6937 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -3.9786 5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -4.6319 4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.6509 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -2.8173 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -3.1324 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -4.1956 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -2.6595 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 -3.0665 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -3.3220 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8515 -1.0388 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 -0.7198 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2545 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 0.2892 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.3972 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.7210 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.4505 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.3119 -5.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.8171 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.0310 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 0.6874 -7.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 0.6531 -7.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -0.8510 -10.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.9058 -11.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.6165 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.6742 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.9145 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -3.3298 5.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.1251 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8787 6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.5521 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5305 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.7542 4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.1318 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 10 15 1 0 15 14 1 0 14 13 1 0 13 11 1 0 25 5 1 0 16 17 1 0 35 30 1 0 17 19 1 0 19 20 1 0 34 35 2 0 30 31 2 0 5 6 1 0 6 16 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 16 25 1 0 25 26 1 0 31 32 1 0 26 27 2 0 6 7 1 0 5 4 1 0 33 38 1 0 4 3 2 0 7 8 2 0 3 2 1 0 38 37 1 0 2 39 1 0 8 9 1 0 2 1 2 0 39 40 1 0 9 10 2 0 37 36 1 0 11 12 2 0 12 7 1 0 11 10 1 0 39 44 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 36 34 1 0 16 54 1 6 32 33 2 0 5 47 1 6 30 29 1 0 25 65 1 1 34 33 1 0 6 48 1 1 28 29 2 0 17 18 2 0 27 28 1 0 35 72 1 0 31 70 1 0 32 71 1 0 37 73 1 0 37 74 1 0 29 69 1 0 28 68 1 0 8 49 1 0 9 50 1 0 12 51 1 0 14 52 1 0 14 53 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 26 66 1 0 27 67 1 0 4 46 1 0 3 45 1 0 40 75 1 0 40 76 1 0 41 77 1 0 41 78 1 0 42 79 1 0 42 80 1 0 43 81 1 0 43 82 1 0 44 83 1 0 44 84 1 0 M END PDB for NP0025422 (Pipercyclobutanamide B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 1.950 -1.499 1.165 0.00 0.00 O+0 HETATM 2 C UNK 0 1.504 -0.595 1.866 0.00 0.00 C+0 HETATM 3 C UNK 0 1.233 0.738 1.268 0.00 0.00 C+0 HETATM 4 C UNK 0 0.512 0.963 0.159 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.177 -0.116 -0.603 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.624 -0.447 -0.109 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.885 -1.666 0.883 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.146 -2.879 0.826 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.407 -3.963 1.672 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.418 -3.826 2.591 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.147 -2.669 2.684 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.907 -1.591 1.855 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.095 -2.727 3.657 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.869 -4.055 4.173 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.809 -4.762 3.496 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.007 -0.648 -1.616 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.442 -0.205 -2.018 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.700 0.983 -2.259 0.00 0.00 O+0 HETATM 19 N UNK 0 -4.444 -1.177 -2.108 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.276 -2.602 -1.818 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.366 -3.111 -0.877 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.759 -2.763 -1.394 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.872 -1.266 -1.666 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.765 -0.793 -2.605 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.839 0.346 -1.946 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.081 0.033 -3.191 0.00 0.00 C+0 HETATM 27 C UNK 0 1.052 0.693 -3.472 0.00 0.00 C+0 HETATM 28 C UNK 0 1.824 0.442 -4.668 0.00 0.00 C+0 HETATM 29 C UNK 0 2.971 1.085 -4.938 0.00 0.00 C+0 HETATM 30 C UNK 0 3.780 0.846 -6.142 0.00 0.00 C+0 HETATM 31 C UNK 0 5.188 0.870 -6.026 0.00 0.00 C+0 HETATM 32 C UNK 0 6.010 0.677 -7.142 0.00 0.00 C+0 HETATM 33 C UNK 0 5.398 0.473 -8.359 0.00 0.00 C+0 HETATM 34 C UNK 0 4.029 0.462 -8.485 0.00 0.00 C+0 HETATM 35 C UNK 0 3.195 0.649 -7.402 0.00 0.00 C+0 HETATM 36 O UNK 0 3.630 0.255 -9.769 0.00 0.00 O+0 HETATM 37 C UNK 0 4.904 0.133 -10.434 0.00 0.00 C+0 HETATM 38 O UNK 0 6.032 0.273 -9.545 0.00 0.00 O+0 HETATM 39 N UNK 0 1.281 -0.711 3.230 0.00 0.00 N+0 HETATM 40 C UNK 0 1.757 -1.911 3.915 0.00 0.00 C+0 HETATM 41 C UNK 0 0.702 -2.501 4.844 0.00 0.00 C+0 HETATM 42 C UNK 0 0.142 -1.448 5.794 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.376 -0.246 5.011 0.00 0.00 C+0 HETATM 44 C UNK 0 0.697 0.324 4.087 0.00 0.00 C+0 HETATM 45 H UNK 0 1.704 1.571 1.777 0.00 0.00 H+0 HETATM 46 H UNK 0 0.405 1.984 -0.196 0.00 0.00 H+0 HETATM 47 H UNK 0 0.462 -0.995 -0.756 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.115 0.457 0.293 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.336 -2.977 0.103 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.822 -4.874 1.610 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.512 -0.694 1.950 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.615 -3.979 5.237 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.795 -4.632 4.074 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.759 -1.651 -1.990 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.305 -2.817 -1.376 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.323 -3.132 -2.776 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.273 -4.196 -0.753 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.232 -2.660 0.114 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.515 -3.067 -0.661 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.960 -3.322 -2.316 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.851 -1.039 -2.101 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.802 -0.720 -0.717 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.884 -1.254 -3.593 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.845 0.289 -2.745 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.164 1.397 -1.940 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.476 -0.721 -3.866 0.00 0.00 H+0 HETATM 67 H UNK 0 1.426 1.450 -2.787 0.00 0.00 H+0 HETATM 68 H UNK 0 1.442 -0.312 -5.353 0.00 0.00 H+0 HETATM 69 H UNK 0 3.371 1.817 -4.240 0.00 0.00 H+0 HETATM 70 H UNK 0 5.653 1.031 -5.055 0.00 0.00 H+0 HETATM 71 H UNK 0 7.090 0.687 -7.054 0.00 0.00 H+0 HETATM 72 H UNK 0 2.120 0.653 -7.542 0.00 0.00 H+0 HETATM 73 H UNK 0 4.956 -0.851 -10.914 0.00 0.00 H+0 HETATM 74 H UNK 0 4.971 0.906 -11.208 0.00 0.00 H+0 HETATM 75 H UNK 0 2.642 -1.617 4.492 0.00 0.00 H+0 HETATM 76 H UNK 0 2.081 -2.674 3.200 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.118 -2.914 4.248 0.00 0.00 H+0 HETATM 78 H UNK 0 1.132 -3.330 5.418 0.00 0.00 H+0 HETATM 79 H UNK 0 0.926 -1.125 6.491 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.667 -1.879 6.393 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.243 -0.552 4.415 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.719 0.531 5.704 0.00 0.00 H+0 HETATM 83 H UNK 0 1.517 0.754 4.675 0.00 0.00 H+0 HETATM 84 H UNK 0 0.256 1.132 3.498 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 39 1 CONECT 3 4 2 45 CONECT 4 5 3 46 CONECT 5 25 6 4 47 CONECT 6 5 16 7 48 CONECT 7 6 8 12 CONECT 8 7 9 49 CONECT 9 8 10 50 CONECT 10 15 9 11 CONECT 11 13 12 10 CONECT 12 11 7 51 CONECT 13 14 11 CONECT 14 15 13 52 53 CONECT 15 10 14 CONECT 16 17 6 25 54 CONECT 17 16 19 18 CONECT 18 17 CONECT 19 17 20 24 CONECT 20 19 21 55 56 CONECT 21 20 22 57 58 CONECT 22 21 23 59 60 CONECT 23 22 24 61 62 CONECT 24 19 23 63 64 CONECT 25 5 16 26 65 CONECT 26 25 27 66 CONECT 27 26 28 67 CONECT 28 29 27 68 CONECT 29 30 28 69 CONECT 30 35 31 29 CONECT 31 30 32 70 CONECT 32 31 33 71 CONECT 33 38 32 34 CONECT 34 35 36 33 CONECT 35 30 34 72 CONECT 36 37 34 CONECT 37 38 36 73 74 CONECT 38 33 37 CONECT 39 2 40 44 CONECT 40 39 41 75 76 CONECT 41 40 42 77 78 CONECT 42 41 43 79 80 CONECT 43 42 44 81 82 CONECT 44 39 43 83 84 CONECT 45 3 CONECT 46 4 CONECT 47 5 CONECT 48 6 CONECT 49 8 CONECT 50 9 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 16 CONECT 55 20 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 23 CONECT 62 23 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 31 CONECT 71 32 CONECT 72 35 CONECT 73 37 CONECT 74 37 CONECT 75 40 CONECT 76 40 CONECT 77 41 CONECT 78 41 CONECT 79 42 CONECT 80 42 CONECT 81 43 CONECT 82 43 CONECT 83 44 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 180 0 END SMILES for NP0025422 (Pipercyclobutanamide B)[H]\C(\C(\[H])=C(/[H])[C@]1([H])[C@@]([H])(C(\[H])=C(\[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=C(\[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] INCHI for NP0025422 (Pipercyclobutanamide B)InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1 3D Structure for NP0025422 (Pipercyclobutanamide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H40N2O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 596.7240 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 596.28864 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(\C(\[H])=C(/[H])[C@]1([H])[C@@]([H])(C(\[H])=C(\[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=C(\[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QFSZYBIYCZLMMS-FYHGELSASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 15508395 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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