Showing NP-Card for N-cis-grossamide (NP0031589)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:37:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:00:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0031589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | N-cis-grossamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | N-cis-grossamide is found in Solanum tuberosum. It was first documented in 2005 (King, R. R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0031589 (N-cis-grossamide)Mrv1652306202100373D 82 86 0 0 0 0 999 V2000 2.9569 -3.2487 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -2.4486 6.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.6595 6.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.5637 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.7081 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5763 4.4374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0136 -1.5745 3.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.8883 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -1.4775 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -2.8420 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.3672 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -0.6376 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.7648 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.6633 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 1.6826 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.7995 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -0.1335 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 1.1677 -3.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.4994 -4.9121 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4310 1.0323 -5.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4921 2.4974 -5.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 3.4673 -4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 4.8219 -5.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 5.2097 -6.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 6.5435 -6.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 4.2638 -7.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.9076 -7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.3285 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.4868 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8139 3.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6449 1.3125 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.4256 3.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 0.4453 2.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 0.7564 2.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8558 1.5674 0.9684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0288 0.9423 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 1.5250 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.8905 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.3297 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.0131 -2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.8964 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -0.2613 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.0405 6.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.0507 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -0.8944 7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9662 9.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -3.8161 6.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.9684 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.6260 4.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.1503 4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8086 4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.8523 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -3.3283 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -4.4191 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.0697 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.4424 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 2.4660 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.9848 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.6385 -5.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -0.5742 -4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8743 -4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.4579 -6.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 3.1727 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 5.5712 -4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 6.6603 -7.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 4.5595 -8.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.1714 -7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.4058 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 1.5625 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.3989 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 1.3062 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.2029 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 1.6560 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 2.5901 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 2.4580 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3486 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -0.6855 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -1.8437 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.7284 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.7019 6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5290 8.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -1.6104 8.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 33 1 0 0 0 0 8 9 2 0 0 0 0 33 34 1 0 0 0 0 23 24 2 0 0 0 0 34 35 1 0 0 0 0 9 12 1 0 0 0 0 35 36 1 0 0 0 0 21 20 1 0 0 0 0 31 32 2 0 0 0 0 12 13 2 0 0 0 0 6 5 1 0 0 0 0 24 26 1 0 0 0 0 5 43 1 0 0 0 0 13 28 1 0 0 0 0 43 44 2 0 0 0 0 28 29 2 0 0 0 0 44 45 1 0 0 0 0 19 20 1 0 0 0 0 45 3 2 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 26 27 2 0 0 0 0 45 46 1 0 0 0 0 10 11 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 2 1 1 0 0 0 0 8 29 1 0 0 0 0 36 37 2 0 0 0 0 27 21 1 0 0 0 0 37 38 1 0 0 0 0 21 22 2 0 0 0 0 38 39 2 0 0 0 0 24 25 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 36 1 0 0 0 0 22 23 1 0 0 0 0 39 40 1 0 0 0 0 29 30 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 30 6 1 0 0 0 0 16 17 2 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 25 65 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 12 55 1 0 0 0 0 28 68 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 30 69 1 0 0 0 0 6 51 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 4 50 1 0 0 0 0 46 82 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 40 77 1 0 0 0 0 M END 3D MOL for NP0031589 (N-cis-grossamide)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 2.9569 -3.2487 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -2.4486 6.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.6595 6.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.5637 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.7081 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5763 4.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -1.5745 3.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.8883 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -1.4775 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -2.8420 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.3672 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -0.6376 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.7648 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.6633 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 1.6826 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.7995 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -0.1335 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 1.1677 -3.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.4994 -4.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.0323 -5.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 2.4974 -5.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 3.4673 -4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 4.8219 -5.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 5.2097 -6.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 6.5435 -6.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 4.2638 -7.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.9076 -7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.3285 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.4868 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8139 3.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 1.3125 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.4256 3.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 0.4453 2.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 0.7564 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 1.5674 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 0.9423 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 1.5250 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.8905 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.3297 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.0131 -2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.8964 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -0.2613 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.0405 6.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.0507 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -0.8944 7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9662 9.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -3.8161 6.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.9684 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.6260 4.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.1503 4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8086 4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.8523 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -3.3283 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -4.4191 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.0697 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.4424 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 2.4660 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.9848 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.6385 -5.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -0.5742 -4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8743 -4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.4579 -6.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 3.1727 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 5.5712 -4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 6.6603 -7.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 4.5595 -8.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.1714 -7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.4058 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 1.5625 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.3989 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 1.3062 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.2029 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 1.6560 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 2.5901 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 2.4580 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3486 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -0.6855 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -1.8437 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.7284 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.7019 6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5290 8.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -1.6104 8.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 14 15 2 0 30 31 1 0 18 19 1 0 31 33 1 0 8 9 2 0 33 34 1 0 23 24 2 0 34 35 1 0 9 12 1 0 35 36 1 0 21 20 1 0 31 32 2 0 12 13 2 0 6 5 1 0 24 26 1 0 5 43 1 0 13 28 1 0 43 44 2 0 28 29 2 0 44 45 1 0 19 20 1 0 45 3 2 0 9 10 1 0 3 4 1 0 4 5 2 0 26 27 2 0 45 46 1 0 10 11 1 0 3 2 1 0 13 14 1 0 2 1 1 0 8 29 1 0 36 37 2 0 27 21 1 0 37 38 1 0 21 22 2 0 38 39 2 0 24 25 1 0 39 41 1 0 41 42 2 0 42 36 1 0 22 23 1 0 39 40 1 0 29 30 1 0 15 16 1 0 16 18 1 0 30 6 1 0 16 17 2 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 23 64 1 0 26 66 1 0 27 67 1 0 25 65 1 0 14 56 1 0 15 57 1 0 12 55 1 0 28 68 1 0 11 52 1 0 11 53 1 0 11 54 1 0 30 69 1 0 6 51 1 0 33 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 43 80 1 0 44 81 1 0 4 50 1 0 46 82 1 0 1 47 1 0 1 48 1 0 1 49 1 0 37 75 1 0 38 76 1 0 41 78 1 0 42 79 1 0 40 77 1 0 M END 3D SDF for NP0031589 (N-cis-grossamide)Mrv1652306202100373D 82 86 0 0 0 0 999 V2000 2.9569 -3.2487 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -2.4486 6.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.6595 6.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.5637 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.7081 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5763 4.4374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0136 -1.5745 3.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.8883 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -1.4775 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -2.8420 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.3672 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -0.6376 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.7648 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.6633 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 1.6826 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.7995 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -0.1335 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 1.1677 -3.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.4994 -4.9121 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4310 1.0323 -5.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4921 2.4974 -5.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 3.4673 -4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 4.8219 -5.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 5.2097 -6.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 6.5435 -6.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 4.2638 -7.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.9076 -7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.3285 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.4868 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8139 3.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6449 1.3125 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.4256 3.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 0.4453 2.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 0.7564 2.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8558 1.5674 0.9684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0288 0.9423 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 1.5250 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.8905 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.3297 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.0131 -2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.8964 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -0.2613 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.0405 6.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.0507 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -0.8944 7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9662 9.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -3.8161 6.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.9684 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.6260 4.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.1503 4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8086 4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.8523 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -3.3283 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -4.4191 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.0697 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.4424 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 2.4660 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.9848 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.6385 -5.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -0.5742 -4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8743 -4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.4579 -6.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 3.1727 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 5.5712 -4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 6.6603 -7.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 4.5595 -8.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.1714 -7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.4058 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 1.5625 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.3989 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 1.3062 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.2029 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 1.6560 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 2.5901 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 2.4580 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3486 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -0.6855 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -1.8437 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.7284 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.7019 6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5290 8.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -1.6104 8.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 33 1 0 0 0 0 8 9 2 0 0 0 0 33 34 1 0 0 0 0 23 24 2 0 0 0 0 34 35 1 0 0 0 0 9 12 1 0 0 0 0 35 36 1 0 0 0 0 21 20 1 0 0 0 0 31 32 2 0 0 0 0 12 13 2 0 0 0 0 6 5 1 0 0 0 0 24 26 1 0 0 0 0 5 43 1 0 0 0 0 13 28 1 0 0 0 0 43 44 2 0 0 0 0 28 29 2 0 0 0 0 44 45 1 0 0 0 0 19 20 1 0 0 0 0 45 3 2 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 26 27 2 0 0 0 0 45 46 1 0 0 0 0 10 11 1 0 0 0 0 3 2 1 0 0 0 0 13 14 1 0 0 0 0 2 1 1 0 0 0 0 8 29 1 0 0 0 0 36 37 2 0 0 0 0 27 21 1 0 0 0 0 37 38 1 0 0 0 0 21 22 2 0 0 0 0 38 39 2 0 0 0 0 24 25 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 36 1 0 0 0 0 22 23 1 0 0 0 0 39 40 1 0 0 0 0 29 30 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 30 6 1 0 0 0 0 16 17 2 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 25 65 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 12 55 1 0 0 0 0 28 68 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 30 69 1 0 0 0 0 6 51 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 4 50 1 0 0 0 0 46 82 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 40 77 1 0 0 0 0 M END > <DATABASE_ID> NP0031589 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(\[H])C1=C([H])C(OC([H])([H])[H])=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C2=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7-/t33-,34+/m1/s1 > <INCHI_KEY> DROXVBRNXCRUHP-LQYLYWANSA-N > <FORMULA> C36H36N2O8 > <MOLECULAR_WEIGHT> 624.69 > <EXACT_MASS> 624.247166127 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 65.9452732193049 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > <ALOGPS_LOGP> 4.26 > <JCHEM_LOGP> 4.8148927136666675 > <ALOGPS_LOGS> -5.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.631485870346346 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.125547840622376 > <JCHEM_PKA_STRONGEST_BASIC> -0.3875367256993837 > <JCHEM_POLAR_SURFACE_AREA> 146.58 > <JCHEM_REFRACTIVITY> 174.24349999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.88e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0031589 (N-cis-grossamide)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 2.9569 -3.2487 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -2.4486 6.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.6595 6.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.5637 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.7081 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5763 4.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -1.5745 3.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.8883 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -1.4775 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -2.8420 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.3672 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -0.6376 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.7648 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.6633 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 1.6826 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.7995 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -0.1335 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 1.1677 -3.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.4994 -4.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.0323 -5.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 2.4974 -5.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 3.4673 -4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 4.8219 -5.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 5.2097 -6.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 6.5435 -6.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 4.2638 -7.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.9076 -7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.3285 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.4868 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8139 3.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 1.3125 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.4256 3.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 0.4453 2.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 0.7564 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 1.5674 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 0.9423 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 1.5250 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.8905 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.3297 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.0131 -2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.8964 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -0.2613 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.0405 6.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.0507 7.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -0.8944 7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9662 9.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -3.8161 6.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.9684 5.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.6260 4.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.1503 4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8086 4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.8523 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -3.3283 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -4.4191 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.0697 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.4424 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 2.4660 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.9848 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.6385 -5.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -0.5742 -4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8743 -4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.4579 -6.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 3.1727 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 5.5712 -4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 6.6603 -7.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 4.5595 -8.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.1714 -7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.4058 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 1.5625 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.3989 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 1.3062 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.2029 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 1.6560 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 2.5901 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 2.4580 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3486 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -0.6855 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -1.8437 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.7284 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.7019 6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5290 8.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -1.6104 8.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 14 15 2 0 30 31 1 0 18 19 1 0 31 33 1 0 8 9 2 0 33 34 1 0 23 24 2 0 34 35 1 0 9 12 1 0 35 36 1 0 21 20 1 0 31 32 2 0 12 13 2 0 6 5 1 0 24 26 1 0 5 43 1 0 13 28 1 0 43 44 2 0 28 29 2 0 44 45 1 0 19 20 1 0 45 3 2 0 9 10 1 0 3 4 1 0 4 5 2 0 26 27 2 0 45 46 1 0 10 11 1 0 3 2 1 0 13 14 1 0 2 1 1 0 8 29 1 0 36 37 2 0 27 21 1 0 37 38 1 0 21 22 2 0 38 39 2 0 24 25 1 0 39 41 1 0 41 42 2 0 42 36 1 0 22 23 1 0 39 40 1 0 29 30 1 0 15 16 1 0 16 18 1 0 30 6 1 0 16 17 2 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 23 64 1 0 26 66 1 0 27 67 1 0 25 65 1 0 14 56 1 0 15 57 1 0 12 55 1 0 28 68 1 0 11 52 1 0 11 53 1 0 11 54 1 0 30 69 1 0 6 51 1 0 33 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 43 80 1 0 44 81 1 0 4 50 1 0 46 82 1 0 1 47 1 0 1 48 1 0 1 49 1 0 37 75 1 0 38 76 1 0 41 78 1 0 42 79 1 0 40 77 1 0 M END PDB for NP0031589 (N-cis-grossamide)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.957 -3.249 5.846 0.00 0.00 C+0 HETATM 2 O UNK 0 2.600 -2.449 6.969 0.00 0.00 O+0 HETATM 3 C UNK 0 1.487 -1.660 6.827 0.00 0.00 C+0 HETATM 4 C UNK 0 0.684 -1.564 5.689 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.435 -0.708 5.667 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.333 -0.576 4.437 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.014 -1.575 3.423 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.308 -0.888 2.461 0.00 0.00 C+0 HETATM 9 C UNK 0 0.428 -1.478 1.448 0.00 0.00 C+0 HETATM 10 O UNK 0 0.441 -2.842 1.385 0.00 0.00 O+0 HETATM 11 C UNK 0 0.536 -3.367 0.063 0.00 0.00 C+0 HETATM 12 C UNK 0 1.169 -0.638 0.608 0.00 0.00 C+0 HETATM 13 C UNK 0 1.106 0.765 0.736 0.00 0.00 C+0 HETATM 14 C UNK 0 1.957 1.663 -0.061 0.00 0.00 C+0 HETATM 15 C UNK 0 2.250 1.683 -1.372 0.00 0.00 C+0 HETATM 16 C UNK 0 1.746 0.800 -2.459 0.00 0.00 C+0 HETATM 17 O UNK 0 0.973 -0.134 -2.288 0.00 0.00 O+0 HETATM 18 N UNK 0 2.208 1.168 -3.697 0.00 0.00 N+0 HETATM 19 C UNK 0 1.771 0.499 -4.912 0.00 0.00 C+0 HETATM 20 C UNK 0 0.431 1.032 -5.432 0.00 0.00 C+0 HETATM 21 C UNK 0 0.492 2.497 -5.800 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.020 3.467 -4.926 0.00 0.00 C+0 HETATM 23 C UNK 0 0.061 4.822 -5.250 0.00 0.00 C+0 HETATM 24 C UNK 0 0.650 5.210 -6.446 0.00 0.00 C+0 HETATM 25 O UNK 0 0.708 6.543 -6.723 0.00 0.00 O+0 HETATM 26 C UNK 0 1.161 4.264 -7.329 0.00 0.00 C+0 HETATM 27 C UNK 0 1.082 2.908 -7.004 0.00 0.00 C+0 HETATM 28 C UNK 0 0.308 1.329 1.748 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.387 0.487 2.604 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.255 0.814 3.770 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.645 1.313 3.399 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.037 2.426 3.746 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.432 0.445 2.679 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.791 0.756 2.268 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.856 1.567 0.968 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.029 0.942 -0.130 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.806 1.525 -0.488 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.964 0.891 -1.397 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.338 -0.330 -1.946 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.493 -1.013 -2.771 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.569 -0.896 -1.646 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.417 -0.261 -0.736 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.741 0.041 6.819 0.00 0.00 C+0 HETATM 44 C UNK 0 0.056 -0.051 7.958 0.00 0.00 C+0 HETATM 45 C UNK 0 1.158 -0.894 7.950 0.00 0.00 C+0 HETATM 46 O UNK 0 1.926 -0.966 9.081 0.00 0.00 O+0 HETATM 47 H UNK 0 3.854 -3.816 6.114 0.00 0.00 H+0 HETATM 48 H UNK 0 2.167 -3.968 5.607 0.00 0.00 H+0 HETATM 49 H UNK 0 3.204 -2.626 4.980 0.00 0.00 H+0 HETATM 50 H UNK 0 0.912 -2.150 4.804 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.351 -0.809 4.779 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.139 -2.852 -0.630 0.00 0.00 H+0 HETATM 53 H UNK 0 1.569 -3.328 -0.295 0.00 0.00 H+0 HETATM 54 H UNK 0 0.236 -4.419 0.101 0.00 0.00 H+0 HETATM 55 H UNK 0 1.830 -1.070 -0.137 0.00 0.00 H+0 HETATM 56 H UNK 0 2.421 2.442 0.547 0.00 0.00 H+0 HETATM 57 H UNK 0 2.927 2.466 -1.703 0.00 0.00 H+0 HETATM 58 H UNK 0 2.794 1.985 -3.808 0.00 0.00 H+0 HETATM 59 H UNK 0 2.564 0.639 -5.655 0.00 0.00 H+0 HETATM 60 H UNK 0 1.684 -0.574 -4.711 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.355 0.874 -4.684 0.00 0.00 H+0 HETATM 62 H UNK 0 0.128 0.458 -6.316 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.488 3.173 -3.989 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.340 5.571 -4.573 0.00 0.00 H+0 HETATM 65 H UNK 0 1.086 6.660 -7.609 0.00 0.00 H+0 HETATM 66 H UNK 0 1.620 4.559 -8.267 0.00 0.00 H+0 HETATM 67 H UNK 0 1.481 2.171 -7.699 0.00 0.00 H+0 HETATM 68 H UNK 0 0.253 2.406 1.884 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.781 1.563 4.415 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.017 -0.399 2.296 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.292 1.306 3.073 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.306 -0.203 2.148 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.897 1.656 0.635 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.506 2.590 1.158 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.485 2.458 -0.031 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.015 1.349 -1.646 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.581 -0.686 -2.595 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.854 -1.844 -2.094 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.365 -0.728 -0.481 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.606 0.702 6.836 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.179 0.529 8.846 0.00 0.00 H+0 HETATM 82 H UNK 0 2.628 -1.610 8.863 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 3 1 CONECT 3 45 4 2 CONECT 4 3 5 50 CONECT 5 6 43 4 CONECT 6 7 5 30 51 CONECT 7 6 8 CONECT 8 7 9 29 CONECT 9 8 12 10 CONECT 10 9 11 CONECT 11 10 52 53 54 CONECT 12 9 13 55 CONECT 13 12 28 14 CONECT 14 15 13 56 CONECT 15 14 16 57 CONECT 16 15 18 17 CONECT 17 16 CONECT 18 19 16 58 CONECT 19 18 20 59 60 CONECT 20 21 19 61 62 CONECT 21 20 27 22 CONECT 22 21 23 63 CONECT 23 24 22 64 CONECT 24 23 26 25 CONECT 25 24 65 CONECT 26 24 27 66 CONECT 27 26 21 67 CONECT 28 13 29 68 CONECT 29 28 8 30 CONECT 30 31 29 6 69 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 70 CONECT 34 33 35 71 72 CONECT 35 34 36 73 74 CONECT 36 35 37 42 CONECT 37 36 38 75 CONECT 38 37 39 76 CONECT 39 38 41 40 CONECT 40 39 77 CONECT 41 39 42 78 CONECT 42 41 36 79 CONECT 43 5 44 80 CONECT 44 43 45 81 CONECT 45 44 3 46 CONECT 46 45 82 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 4 CONECT 51 6 CONECT 52 11 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 14 CONECT 57 15 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 22 CONECT 64 23 CONECT 65 25 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 30 CONECT 70 33 CONECT 71 34 CONECT 72 34 CONECT 73 35 CONECT 74 35 CONECT 75 37 CONECT 76 38 CONECT 77 40 CONECT 78 41 CONECT 79 42 CONECT 80 43 CONECT 81 44 CONECT 82 46 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0031589 (N-cis-grossamide)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(\[H])C1=C([H])C(OC([H])([H])[H])=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C2=C1[H] INCHI for NP0031589 (N-cis-grossamide)InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7-/t33-,34+/m1/s1 3D Structure for NP0031589 (N-cis-grossamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H36N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.24717 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(\[H])C1=C([H])C(OC([H])([H])[H])=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C2=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7-/t33-,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DROXVBRNXCRUHP-LQYLYWANSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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