Showing NP-Card for DKxanthene 492 (NP0006676)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:37:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | DKxanthene 492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | DKxanthene 492 is found in Myxococcus and Myxococcus xanthus. Based on a literature review very few articles have been published on DKxanthene 492. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006676 (DKxanthene 492)Mrv1652306242118293D 68 69 0 0 0 0 999 V2000 -3.2611 -2.3996 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -0.9438 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.1686 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -0.7143 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.1389 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.8556 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -0.3127 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.1546 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.3659 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.4033 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 1.7638 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -0.1333 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.3269 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 0.5282 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1132 -0.1009 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6706 -0.6816 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8848 0.2738 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -0.1613 -3.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 1.4656 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 0.7622 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6946 1.9168 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 0.2872 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -0.3692 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -1.1760 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 -0.2570 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 0.0109 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 0.9116 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4867 1.1271 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 2.0135 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4139 2.1947 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4060 3.0872 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2286 3.4247 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 2.7638 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -0.6868 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -1.7150 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9757 -3.0094 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -2.9100 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.8463 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.6076 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.8743 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -1.7890 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8618 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -1.8545 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.5284 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 1.2417 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -1.3653 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 2.3412 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 2.2644 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 1.7556 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 1.4925 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 -1.0185 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -1.2229 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 -1.4568 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -0.0546 -4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4176 -0.6270 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.2083 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 0.7056 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.9141 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 1.4101 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1801 0.6166 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2559 1.7127 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1509 3.4107 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8822 4.1317 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7772 2.8155 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.7091 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -3.8524 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4659 -3.1886 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7051 -3.0531 -1.1501 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 24 1 0 0 0 0 33 29 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 1 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 6 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END 3D MOL for NP0006676 (DKxanthene 492)RDKit 3D 68 69 0 0 0 0 0 0 0 0999 V2000 -3.2611 -2.3996 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -0.9438 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.1686 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -0.7143 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.1389 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.8556 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -0.3127 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.1546 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.3659 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.4033 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 1.7638 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -0.1333 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.3269 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 0.5282 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1132 -0.1009 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6706 -0.6816 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8848 0.2738 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -0.1613 -3.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 1.4656 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 0.7622 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6946 1.9168 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 0.2872 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -0.3692 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -1.1760 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 -0.2570 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 0.0109 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 0.9116 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4867 1.1271 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 2.0135 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4139 2.1947 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4060 3.0872 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2286 3.4247 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 2.7638 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -0.6868 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -1.7150 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9757 -3.0094 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -2.9100 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.8463 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.6076 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.8743 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -1.7890 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8618 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -1.8545 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.5284 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 1.2417 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -1.3653 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 2.3412 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 2.2644 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 1.7556 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 1.4925 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 -1.0185 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -1.2229 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 -1.4568 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -0.0546 -4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4176 -0.6270 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.2083 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 0.7056 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.9141 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 1.4101 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1801 0.6166 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2559 1.7127 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1509 3.4107 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8822 4.1317 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7772 2.8155 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.7091 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -3.8524 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4659 -3.1886 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7051 -3.0531 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 15 20 1 0 20 21 2 0 20 22 1 0 2 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 26 34 1 0 34 35 1 0 35 36 1 0 35 24 1 0 33 29 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 0 5 42 1 0 6 43 1 0 7 44 1 0 8 45 1 0 9 46 1 0 11 47 1 0 11 48 1 0 11 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 16 53 1 0 18 54 1 0 18 55 1 0 22 56 1 0 23 57 1 0 24 58 1 1 27 59 1 0 28 60 1 0 30 61 1 0 31 62 1 0 32 63 1 0 33 64 1 0 35 65 1 6 36 66 1 0 36 67 1 0 36 68 1 0 M END 3D SDF for NP0006676 (DKxanthene 492)Mrv1652306242118293D 68 69 0 0 0 0 999 V2000 -3.2611 -2.3996 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -0.9438 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.1686 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -0.7143 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.1389 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.8556 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -0.3127 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.1546 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.3659 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.4033 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 1.7638 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -0.1333 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.3269 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 0.5282 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1132 -0.1009 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6706 -0.6816 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8848 0.2738 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -0.1613 -3.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 1.4656 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 0.7622 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6946 1.9168 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 0.2872 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -0.3692 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -1.1760 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 -0.2570 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 0.0109 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 0.9116 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4867 1.1271 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 2.0135 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4139 2.1947 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4060 3.0872 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2286 3.4247 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 2.7638 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -0.6868 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -1.7150 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9757 -3.0094 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -2.9100 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.8463 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.6076 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.8743 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -1.7890 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8618 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -1.8545 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.5284 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 1.2417 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -1.3653 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 2.3412 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 2.2644 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 1.7556 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 1.4925 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 -1.0185 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -1.2229 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 -1.4568 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -0.0546 -4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4176 -0.6270 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.2083 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 0.7056 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.9141 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 1.4101 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1801 0.6166 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2559 1.7127 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1509 3.4107 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8822 4.1317 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7772 2.8155 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.7091 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -3.8524 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4659 -3.1886 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7051 -3.0531 -1.1501 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 24 1 0 0 0 0 33 29 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 1 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 6 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > <DATABASE_ID> NP0006676 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]1([H])N=C(O[C@]1([H])C([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])N1[H])\C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H32N4O5/c1-18(16-22-20(3)36-25(30-22)14-13-21-12-9-15-29-21)10-7-5-4-6-8-11-19(2)26(33)31-23(27(34)35)17-24(28)32/h4-16,20,22-23,29H,17H2,1-3H3,(H2,28,32)(H,31,33)(H,34,35)/b5-4+,8-6+,10-7+,14-13+,18-16+,19-11+/t20-,22-,23+/m1/s1 > <INCHI_KEY> YCNMXONAOSPSEX-XLWDLCQDSA-N > <FORMULA> C27H32N4O5 > <MOLECULAR_WEIGHT> 492.576 > <EXACT_MASS> 492.237270146 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 57.0390999240886 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid > <ALOGPS_LOGP> 4.08 > <JCHEM_LOGP> 2.4589022413902235 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.444209401502437 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.010653399735897 > <JCHEM_PKA_STRONGEST_BASIC> 3.319587926060872 > <JCHEM_POLAR_SURFACE_AREA> 146.86999999999998 > <JCHEM_REFRACTIVITY> 143.35479999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006676 (DKxanthene 492)RDKit 3D 68 69 0 0 0 0 0 0 0 0999 V2000 -3.2611 -2.3996 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -0.9438 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.1686 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -0.7143 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.1389 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.8556 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -0.3127 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.1546 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.3659 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.4033 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 1.7638 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -0.1333 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.3269 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 0.5282 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1132 -0.1009 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6706 -0.6816 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8848 0.2738 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -0.1613 -3.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 1.4656 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 0.7622 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6946 1.9168 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 0.2872 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -0.3692 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -1.1760 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 -0.2570 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 0.0109 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 0.9116 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4867 1.1271 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 2.0135 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4139 2.1947 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4060 3.0872 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2286 3.4247 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 2.7638 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -0.6868 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -1.7150 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9757 -3.0094 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -2.9100 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.8463 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.6076 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.8743 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -1.7890 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8618 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -1.8545 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.5284 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 1.2417 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -1.3653 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 2.3412 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 2.2644 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 1.7556 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 1.4925 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 -1.0185 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -1.2229 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 -1.4568 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -0.0546 -4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4176 -0.6270 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.2083 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 0.7056 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.9141 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 1.4101 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1801 0.6166 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2559 1.7127 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1509 3.4107 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8822 4.1317 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7772 2.8155 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.7091 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -3.8524 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4659 -3.1886 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7051 -3.0531 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 15 20 1 0 20 21 2 0 20 22 1 0 2 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 26 34 1 0 34 35 1 0 35 36 1 0 35 24 1 0 33 29 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 0 5 42 1 0 6 43 1 0 7 44 1 0 8 45 1 0 9 46 1 0 11 47 1 0 11 48 1 0 11 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 16 53 1 0 18 54 1 0 18 55 1 0 22 56 1 0 23 57 1 0 24 58 1 1 27 59 1 0 28 60 1 0 30 61 1 0 31 62 1 0 32 63 1 0 33 64 1 0 35 65 1 6 36 66 1 0 36 67 1 0 36 68 1 0 M END PDB for NP0006676 (DKxanthene 492)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.261 -2.400 1.144 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.340 -0.944 0.867 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.097 -0.169 0.602 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.919 -0.714 0.713 0.00 0.00 C+0 HETATM 5 C UNK 0 0.380 -0.139 0.492 0.00 0.00 C+0 HETATM 6 C UNK 0 1.516 -0.856 0.686 0.00 0.00 C+0 HETATM 7 C UNK 0 2.786 -0.313 0.460 0.00 0.00 C+0 HETATM 8 C UNK 0 3.917 0.155 0.264 0.00 0.00 C+0 HETATM 9 C UNK 0 5.235 -0.366 0.417 0.00 0.00 C+0 HETATM 10 C UNK 0 6.303 0.403 0.112 0.00 0.00 C+0 HETATM 11 C UNK 0 6.034 1.764 -0.372 0.00 0.00 C+0 HETATM 12 C UNK 0 7.658 -0.133 0.313 0.00 0.00 C+0 HETATM 13 O UNK 0 7.756 -1.327 0.793 0.00 0.00 O+0 HETATM 14 N UNK 0 8.850 0.528 0.033 0.00 0.00 N+0 HETATM 15 C UNK 0 10.113 -0.101 0.287 0.00 0.00 C+0 HETATM 16 C UNK 0 10.671 -0.682 -0.975 0.00 0.00 C+0 HETATM 17 C UNK 0 10.885 0.274 -2.070 0.00 0.00 C+0 HETATM 18 N UNK 0 11.474 -0.161 -3.302 0.00 0.00 N+0 HETATM 19 O UNK 0 10.563 1.466 -1.954 0.00 0.00 O+0 HETATM 20 C UNK 0 11.025 0.762 1.039 0.00 0.00 C+0 HETATM 21 O UNK 0 10.695 1.917 1.392 0.00 0.00 O+0 HETATM 22 O UNK 0 12.291 0.287 1.370 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.528 -0.369 0.780 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.779 -1.176 0.955 0.00 0.00 C+0 HETATM 25 N UNK 0 -6.846 -0.257 1.293 0.00 0.00 N+0 HETATM 26 C UNK 0 -7.596 0.011 0.309 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.762 0.912 0.348 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.487 1.127 -0.746 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.659 2.014 -0.785 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.414 2.195 -1.926 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.406 3.087 -1.616 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.229 3.425 -0.299 0.00 0.00 C+0 HETATM 33 N UNK 0 -11.155 2.764 0.208 0.00 0.00 N+0 HETATM 34 O UNK 0 -7.125 -0.687 -0.788 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.244 -1.715 -0.383 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.976 -3.009 -0.305 0.00 0.00 C+0 HETATM 37 H UNK 0 -2.447 -2.910 0.574 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.250 -2.846 0.886 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.084 -2.608 2.214 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.120 0.874 0.310 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.966 -1.789 1.038 0.00 0.00 H+0 HETATM 42 H UNK 0 0.510 0.862 0.178 0.00 0.00 H+0 HETATM 43 H UNK 0 1.308 -1.855 1.020 0.00 0.00 H+0 HETATM 44 H UNK 0 3.405 -1.528 0.845 0.00 0.00 H+0 HETATM 45 H UNK 0 3.820 1.242 -0.120 0.00 0.00 H+0 HETATM 46 H UNK 0 5.487 -1.365 0.768 0.00 0.00 H+0 HETATM 47 H UNK 0 5.461 2.341 0.374 0.00 0.00 H+0 HETATM 48 H UNK 0 6.981 2.264 -0.666 0.00 0.00 H+0 HETATM 49 H UNK 0 5.409 1.756 -1.312 0.00 0.00 H+0 HETATM 50 H UNK 0 8.845 1.492 -0.363 0.00 0.00 H+0 HETATM 51 H UNK 0 9.905 -1.018 0.959 0.00 0.00 H+0 HETATM 52 H UNK 0 11.646 -1.223 -0.750 0.00 0.00 H+0 HETATM 53 H UNK 0 9.937 -1.457 -1.335 0.00 0.00 H+0 HETATM 54 H UNK 0 11.043 -0.055 -4.226 0.00 0.00 H+0 HETATM 55 H UNK 0 12.418 -0.627 -3.289 0.00 0.00 H+0 HETATM 56 H UNK 0 12.794 -0.208 0.628 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.536 0.706 0.582 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.733 -1.914 1.749 0.00 0.00 H+0 HETATM 59 H UNK 0 -9.063 1.410 1.236 0.00 0.00 H+0 HETATM 60 H UNK 0 -9.180 0.617 -1.641 0.00 0.00 H+0 HETATM 61 H UNK 0 -11.256 1.713 -2.900 0.00 0.00 H+0 HETATM 62 H UNK 0 -13.151 3.411 -2.337 0.00 0.00 H+0 HETATM 63 H UNK 0 -12.882 4.132 0.222 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.777 2.816 1.171 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.423 -1.709 -1.148 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.259 -3.852 -0.492 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.466 -3.189 0.673 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.705 -3.053 -1.150 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 23 CONECT 3 2 4 40 CONECT 4 3 5 41 CONECT 5 4 6 42 CONECT 6 5 7 43 CONECT 7 6 8 44 CONECT 8 7 9 45 CONECT 9 8 10 46 CONECT 10 9 11 12 CONECT 11 10 47 48 49 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 50 CONECT 15 14 16 20 51 CONECT 16 15 17 52 53 CONECT 17 16 18 19 CONECT 18 17 54 55 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 56 CONECT 23 2 24 57 CONECT 24 23 25 35 58 CONECT 25 24 26 CONECT 26 25 27 34 CONECT 27 26 28 59 CONECT 28 27 29 60 CONECT 29 28 30 33 CONECT 30 29 31 61 CONECT 31 30 32 62 CONECT 32 31 33 63 CONECT 33 32 29 64 CONECT 34 26 35 CONECT 35 34 36 24 65 CONECT 36 35 66 67 68 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 11 CONECT 48 11 CONECT 49 11 CONECT 50 14 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 18 CONECT 55 18 CONECT 56 22 CONECT 57 23 CONECT 58 24 CONECT 59 27 CONECT 60 28 CONECT 61 30 CONECT 62 31 CONECT 63 32 CONECT 64 33 CONECT 65 35 CONECT 66 36 CONECT 67 36 CONECT 68 36 MASTER 0 0 0 0 0 0 0 0 68 0 138 0 END SMILES for NP0006676 (DKxanthene 492)[H]OC(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]1([H])N=C(O[C@]1([H])C([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])N1[H])\C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0006676 (DKxanthene 492)InChI=1S/C27H32N4O5/c1-18(16-22-20(3)36-25(30-22)14-13-21-12-9-15-29-21)10-7-5-4-6-8-11-19(2)26(33)31-23(27(34)35)17-24(28)32/h4-16,20,22-23,29H,17H2,1-3H3,(H2,28,32)(H,31,33)(H,34,35)/b5-4+,8-6+,10-7+,14-13+,18-16+,19-11+/t20-,22-,23+/m1/s1 3D Structure for NP0006676 (DKxanthene 492) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C27H32N4O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 492.5760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 492.23727 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1OC(\C=C\C2=CC=CN2)=N[C@@H]1\C=C(/C)\C=C\C=C\C=C\C=C(/C)C(=O)NC(CC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H32N4O5/c1-18(16-22-20(3)36-25(30-22)14-13-21-12-9-15-29-21)10-7-5-4-6-8-11-19(2)26(33)31-23(27(34)35)17-24(28)32/h4-16,20,22-23,29H,17H2,1-3H3,(H2,28,32)(H,31,33)(H,34,35)/b5-4+,8-6+,10-7+,14-13+,18-16+,19-11+/t20-,22-,23?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YCNMXONAOSPSEX-XLWDLCQDSA-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 | NPA005279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |