Showing NP-Card for Carmabin B (NP0023705)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:45:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Carmabin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Carmabin B is found in Lyngbya majuscula. It was first documented in 1998 (PMID: 9584405). Based on a literature review very few articles have been published on N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenyl-2-(N,2,4-trimethyl-9-oxodecanamido)propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023705 (Carmabin B)Mrv1652307042108203D 111112 0 0 0 0 999 V2000 13.8657 -1.8097 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0371 -2.6485 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.3903 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -1.3542 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7881 -1.1073 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 -1.8548 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.5066 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0880 -0.5324 -0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8291 0.7403 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.7675 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.8480 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.2505 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.7303 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 0.4009 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.6841 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.8224 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8031 2.1325 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 0.9841 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 1.8171 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.3505 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.3938 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.5502 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7339 -0.5551 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.4945 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.6581 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.7604 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.7854 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6393 2.4598 1.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0755 3.8077 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 4.0418 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 5.3122 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 6.3673 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 6.1331 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 4.8544 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.4616 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.4130 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.1979 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 1.1707 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.0329 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5548 -2.1078 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 -1.3780 0.8191 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7902 -2.5703 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1637 -3.8936 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -2.4455 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9606 -1.3474 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3748 -1.1859 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6005 -0.8468 -0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0468 -0.7146 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5023 -0.3969 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8413 -0.8704 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 -2.8791 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7711 -3.1321 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -2.0341 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -0.7455 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5962 -1.8332 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.7646 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.2944 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.1272 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -2.4188 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.0289 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.1118 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 1.4497 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.7256 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.0905 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.9922 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.1156 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 2.3075 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.9843 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.8969 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.3088 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 2.0989 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 2.7449 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 1.5460 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.7800 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3640 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -1.4472 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.4432 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.3610 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.4986 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 1.8686 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 3.2307 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 5.5121 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 7.3808 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 6.9880 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 4.6764 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -0.0624 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -0.3612 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -1.4620 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -0.8622 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -2.6356 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -2.8200 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -1.5761 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -1.5548 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -0.5046 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -2.6438 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -4.7491 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -4.1204 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.9938 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2831 -2.2390 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -3.3973 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 -0.3601 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -1.4827 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -2.0705 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8146 -0.3321 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -1.7143 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1200 0.1017 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4328 -0.9754 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -0.7112 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7090 0.6824 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 -3.4669 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -3.9345 -1.1280 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 6 51 1 0 0 0 0 51 52 2 0 0 0 0 52 3 1 0 0 0 0 34 29 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 4 56 1 0 0 0 0 5 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 6 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 16 66 1 1 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 22 73 1 6 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 27 78 1 6 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 1 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 51110 1 0 0 0 0 52111 1 0 0 0 0 M END 3D MOL for NP0023705 (Carmabin B)RDKit 3D 111112 0 0 0 0 0 0 0 0999 V2000 13.8657 -1.8097 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0371 -2.6485 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.3903 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -1.3542 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7881 -1.1073 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 -1.8548 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.5066 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0880 -0.5324 -0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8291 0.7403 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.7675 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.8480 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.2505 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.7303 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 0.4009 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.6841 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.8224 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8031 2.1325 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 0.9841 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 1.8171 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.3505 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.3938 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.5502 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7339 -0.5551 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.4945 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.6581 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.7604 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.7854 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6393 2.4598 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 3.8077 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 4.0418 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 5.3122 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 6.3673 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 6.1331 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 4.8544 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.4616 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.4130 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.1979 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 1.1707 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.0329 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5548 -2.1078 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 -1.3780 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 -2.5703 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1637 -3.8936 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -2.4455 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 -1.3474 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3748 -1.1859 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6005 -0.8468 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0468 -0.7146 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5023 -0.3969 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8413 -0.8704 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 -2.8791 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7711 -3.1321 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -2.0341 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -0.7455 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5962 -1.8332 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.7646 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.2944 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.1272 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -2.4188 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.0289 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.1118 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 1.4497 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.7256 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.0905 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.9922 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.1156 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 2.3075 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.9843 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.8969 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.3088 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 2.0989 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 2.7449 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 1.5460 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.7800 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3640 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -1.4472 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.4432 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.3610 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.4986 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 1.8686 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 3.2307 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 5.5121 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 7.3808 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 6.9880 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 4.6764 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -0.0624 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -0.3612 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -1.4620 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -0.8622 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -2.6356 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -2.8200 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -1.5761 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -1.5548 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -0.5046 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -2.6438 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -4.7491 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -4.1204 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.9938 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2831 -2.2390 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -3.3973 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 -0.3601 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -1.4827 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -2.0705 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8146 -0.3321 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -1.7143 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1200 0.1017 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4328 -0.9754 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -0.7112 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7090 0.6824 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 -3.4669 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -3.9345 -1.1280 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 1 0 8 9 1 0 9 10 1 0 9 11 2 0 8 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 27 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 6 51 1 0 51 52 2 0 52 3 1 0 34 29 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 5 57 1 0 7 58 1 0 7 59 1 0 8 60 1 6 10 61 1 0 10 62 1 0 13 63 1 0 13 64 1 0 13 65 1 0 16 66 1 1 17 67 1 0 17 68 1 0 17 69 1 0 19 70 1 0 19 71 1 0 19 72 1 0 22 73 1 6 23 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 27 78 1 6 28 79 1 0 28 80 1 0 30 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 39 89 1 6 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 42 95 1 1 43 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 49107 1 0 49108 1 0 49109 1 0 51110 1 0 52111 1 0 M END 3D SDF for NP0023705 (Carmabin B)Mrv1652307042108203D 111112 0 0 0 0 999 V2000 13.8657 -1.8097 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0371 -2.6485 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.3903 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -1.3542 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7881 -1.1073 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 -1.8548 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.5066 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0880 -0.5324 -0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8291 0.7403 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.7675 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.8480 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.2505 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.7303 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 0.4009 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.6841 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.8224 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8031 2.1325 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 0.9841 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 1.8171 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.3505 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.3938 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.5502 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7339 -0.5551 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.4945 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.6581 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.7604 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.7854 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6393 2.4598 1.3917 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0755 3.8077 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 4.0418 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 5.3122 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 6.3673 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 6.1331 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 4.8544 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.4616 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.4130 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.1979 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 1.1707 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.0329 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5548 -2.1078 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 -1.3780 0.8191 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7902 -2.5703 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1637 -3.8936 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -2.4455 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9606 -1.3474 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3748 -1.1859 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6005 -0.8468 -0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0468 -0.7146 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5023 -0.3969 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8413 -0.8704 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 -2.8791 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7711 -3.1321 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -2.0341 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -0.7455 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5962 -1.8332 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.7646 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.2944 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.1272 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -2.4188 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.0289 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.1118 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 1.4497 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.7256 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.0905 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.9922 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.1156 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 2.3075 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.9843 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.8969 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.3088 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 2.0989 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 2.7449 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 1.5460 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.7800 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3640 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -1.4472 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.4432 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.3610 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.4986 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 1.8686 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 3.2307 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 5.5121 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 7.3808 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 6.9880 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 4.6764 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -0.0624 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -0.3612 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -1.4620 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -0.8622 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -2.6356 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -2.8200 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -1.5761 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -1.5548 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -0.5046 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -2.6438 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -4.7491 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -4.1204 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.9938 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2831 -2.2390 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -3.3973 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 -0.3601 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -1.4827 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -2.0705 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8146 -0.3321 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -1.7143 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1200 0.1017 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4328 -0.9754 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -0.7112 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7090 0.6824 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 -3.4669 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -3.9345 -1.1280 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 6 51 1 0 0 0 0 51 52 2 0 0 0 0 52 3 1 0 0 0 0 34 29 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 4 56 1 0 0 0 0 5 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 6 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 16 66 1 1 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 22 73 1 6 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 27 78 1 6 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 1 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 51110 1 0 0 0 0 52111 1 0 0 0 0 M END > <DATABASE_ID> NP0023705 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)/t26-,27+,29-,30-,34-,35+/m1/s1 > <INCHI_KEY> FZTCTTODSSJQQB-UHFFFAOYSA-N > <FORMULA> C40H59N5O7 > <MOLECULAR_WEIGHT> 721.94 > <EXACT_MASS> 721.44144926 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 82.33469490605981 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide > <ALOGPS_LOGP> 4.77 > <JCHEM_LOGP> 3.8569823186666654 > <ALOGPS_LOGS> -5.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.821019770503288 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.636048969908156 > <JCHEM_PKA_STRONGEST_BASIC> -0.5610823212240105 > <JCHEM_POLAR_SURFACE_AREA> 159.42 > <JCHEM_REFRACTIVITY> 200.61930000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023705 (Carmabin B)RDKit 3D 111112 0 0 0 0 0 0 0 0999 V2000 13.8657 -1.8097 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0371 -2.6485 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.3903 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -1.3542 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7881 -1.1073 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 -1.8548 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.5066 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0880 -0.5324 -0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8291 0.7403 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.7675 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.8480 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.2505 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.7303 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 0.4009 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.6841 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.8224 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8031 2.1325 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 0.9841 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 1.8171 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.3505 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.3938 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.5502 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7339 -0.5551 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.4945 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.6581 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.7604 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.7854 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6393 2.4598 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 3.8077 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 4.0418 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 5.3122 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 6.3673 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 6.1331 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 4.8544 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.4616 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.4130 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.1979 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 1.1707 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.0329 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5548 -2.1078 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 -1.3780 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 -2.5703 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1637 -3.8936 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -2.4455 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 -1.3474 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3748 -1.1859 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6005 -0.8468 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0468 -0.7146 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5023 -0.3969 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8413 -0.8704 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 -2.8791 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7711 -3.1321 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -2.0341 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -0.7455 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5962 -1.8332 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.7646 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.2944 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.1272 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -2.4188 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.0289 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.1118 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 1.4497 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.7256 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.0905 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.9922 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.1156 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 2.3075 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.9843 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.8969 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.3088 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 2.0989 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 2.7449 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 1.5460 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.7800 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3640 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -1.4472 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.4432 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.3610 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.4986 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 1.8686 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 3.2307 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 5.5121 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 7.3808 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 6.9880 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 4.6764 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -0.0624 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -0.3612 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -1.4620 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -0.8622 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -2.6356 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -2.8200 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -1.5761 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -1.5548 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -0.5046 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -2.6438 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -4.7491 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -4.1204 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.9938 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2831 -2.2390 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -3.3973 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 -0.3601 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -1.4827 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -2.0705 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8146 -0.3321 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -1.7143 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1200 0.1017 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4328 -0.9754 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -0.7112 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7090 0.6824 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 -3.4669 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -3.9345 -1.1280 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 1 0 8 9 1 0 9 10 1 0 9 11 2 0 8 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 27 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 6 51 1 0 51 52 2 0 52 3 1 0 34 29 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 5 57 1 0 7 58 1 0 7 59 1 0 8 60 1 6 10 61 1 0 10 62 1 0 13 63 1 0 13 64 1 0 13 65 1 0 16 66 1 1 17 67 1 0 17 68 1 0 17 69 1 0 19 70 1 0 19 71 1 0 19 72 1 0 22 73 1 6 23 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 27 78 1 6 28 79 1 0 28 80 1 0 30 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 39 89 1 6 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 42 95 1 1 43 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 49107 1 0 49108 1 0 49109 1 0 51110 1 0 52111 1 0 M END PDB for NP0023705 (Carmabin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.866 -1.810 1.012 0.00 0.00 C+0 HETATM 2 O UNK 0 13.037 -2.648 0.202 0.00 0.00 O+0 HETATM 3 C UNK 0 11.665 -2.390 0.211 0.00 0.00 C+0 HETATM 4 C UNK 0 11.142 -1.354 0.983 0.00 0.00 C+0 HETATM 5 C UNK 0 9.788 -1.107 0.985 0.00 0.00 C+0 HETATM 6 C UNK 0 8.893 -1.855 0.239 0.00 0.00 C+0 HETATM 7 C UNK 0 7.439 -1.507 0.307 0.00 0.00 C+0 HETATM 8 C UNK 0 7.088 -0.532 -0.789 0.00 0.00 C+0 HETATM 9 C UNK 0 7.829 0.740 -0.755 0.00 0.00 C+0 HETATM 10 N UNK 0 9.236 0.768 -0.969 0.00 0.00 N+0 HETATM 11 O UNK 0 7.282 1.848 -0.543 0.00 0.00 O+0 HETATM 12 N UNK 0 5.630 -0.251 -0.674 0.00 0.00 N+0 HETATM 13 C UNK 0 4.846 -0.730 -1.779 0.00 0.00 C+0 HETATM 14 C UNK 0 5.149 0.401 0.453 0.00 0.00 C+0 HETATM 15 O UNK 0 6.004 0.684 1.394 0.00 0.00 O+0 HETATM 16 C UNK 0 3.775 0.822 0.729 0.00 0.00 C+0 HETATM 17 C UNK 0 3.803 2.132 1.562 0.00 0.00 C+0 HETATM 18 N UNK 0 2.880 0.984 -0.376 0.00 0.00 N+0 HETATM 19 C UNK 0 3.198 1.817 -1.531 0.00 0.00 C+0 HETATM 20 C UNK 0 1.606 0.351 -0.383 0.00 0.00 C+0 HETATM 21 O UNK 0 1.235 -0.394 0.554 0.00 0.00 O+0 HETATM 22 C UNK 0 0.634 0.550 -1.517 0.00 0.00 C+0 HETATM 23 C UNK 0 0.734 -0.555 -2.518 0.00 0.00 C+0 HETATM 24 N UNK 0 -0.706 0.495 -0.919 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.392 1.658 -0.550 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.782 2.760 -0.771 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.721 1.785 0.057 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.639 2.460 1.392 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.075 3.808 1.359 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.742 4.042 1.598 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.252 5.312 1.552 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.101 6.367 1.265 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.434 6.133 1.027 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.925 4.854 1.073 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.384 0.462 0.224 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.729 -0.413 1.153 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.571 0.198 -0.472 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.025 1.171 -1.191 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.354 -1.033 -0.488 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.555 -2.108 -1.163 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.939 -1.378 0.819 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.790 -2.570 0.969 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.164 -3.894 0.634 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.216 -2.446 0.472 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.961 -1.347 1.204 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.375 -1.186 0.793 0.00 0.00 C+0 HETATM 47 C UNK 0 -10.601 -0.847 -0.658 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.047 -0.715 -0.944 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.502 -0.397 -2.309 0.00 0.00 C+0 HETATM 50 O UNK 0 -12.841 -0.870 -0.048 0.00 0.00 O+0 HETATM 51 C UNK 0 9.395 -2.879 -0.526 0.00 0.00 C+0 HETATM 52 C UNK 0 10.771 -3.132 -0.529 0.00 0.00 C+0 HETATM 53 H UNK 0 14.928 -2.034 0.786 0.00 0.00 H+0 HETATM 54 H UNK 0 13.715 -0.746 0.668 0.00 0.00 H+0 HETATM 55 H UNK 0 13.596 -1.833 2.069 0.00 0.00 H+0 HETATM 56 H UNK 0 11.829 -0.765 1.568 0.00 0.00 H+0 HETATM 57 H UNK 0 9.360 -0.294 1.595 0.00 0.00 H+0 HETATM 58 H UNK 0 7.251 -1.127 1.306 0.00 0.00 H+0 HETATM 59 H UNK 0 6.822 -2.419 0.097 0.00 0.00 H+0 HETATM 60 H UNK 0 7.311 -1.029 -1.762 0.00 0.00 H+0 HETATM 61 H UNK 0 9.700 0.112 -1.640 0.00 0.00 H+0 HETATM 62 H UNK 0 9.854 1.450 -0.459 0.00 0.00 H+0 HETATM 63 H UNK 0 5.310 -1.726 -2.095 0.00 0.00 H+0 HETATM 64 H UNK 0 4.998 -0.091 -2.653 0.00 0.00 H+0 HETATM 65 H UNK 0 3.825 -0.992 -1.520 0.00 0.00 H+0 HETATM 66 H UNK 0 3.264 0.116 1.460 0.00 0.00 H+0 HETATM 67 H UNK 0 2.767 2.308 1.917 0.00 0.00 H+0 HETATM 68 H UNK 0 4.133 2.984 0.975 0.00 0.00 H+0 HETATM 69 H UNK 0 4.423 1.897 2.446 0.00 0.00 H+0 HETATM 70 H UNK 0 2.926 1.309 -2.476 0.00 0.00 H+0 HETATM 71 H UNK 0 4.255 2.099 -1.591 0.00 0.00 H+0 HETATM 72 H UNK 0 2.585 2.745 -1.442 0.00 0.00 H+0 HETATM 73 H UNK 0 0.877 1.546 -1.915 0.00 0.00 H+0 HETATM 74 H UNK 0 1.795 -0.780 -2.727 0.00 0.00 H+0 HETATM 75 H UNK 0 0.156 -0.364 -3.441 0.00 0.00 H+0 HETATM 76 H UNK 0 0.232 -1.447 -2.040 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.103 -0.443 -0.809 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.414 2.361 -0.629 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.642 2.499 1.895 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.012 1.869 2.117 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.062 3.231 1.827 0.00 0.00 H+0 HETATM 82 H UNK 0 0.783 5.512 1.736 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.737 7.381 1.222 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.085 6.988 0.802 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.975 4.676 0.885 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.670 -0.062 1.361 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.229 -0.361 2.167 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.651 -1.462 0.848 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.232 -0.862 -1.191 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.095 -2.636 -1.974 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.052 -2.820 -0.521 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.728 -1.576 -1.727 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.064 -1.555 1.529 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.446 -0.505 1.271 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.941 -2.644 2.110 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.776 -4.749 1.068 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.112 -4.120 -0.434 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.194 -3.994 1.185 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.283 -2.239 -0.600 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.724 -3.397 0.771 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.444 -0.360 1.032 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.942 -1.483 2.299 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.989 -2.071 1.080 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.815 -0.332 1.384 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.196 -1.714 -1.256 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.120 0.102 -0.952 0.00 0.00 H+0 HETATM 107 H UNK 0 -13.433 -0.975 -2.502 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.789 -0.711 -3.099 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.709 0.682 -2.465 0.00 0.00 H+0 HETATM 110 H UNK 0 8.696 -3.467 -1.114 0.00 0.00 H+0 HETATM 111 H UNK 0 11.169 -3.934 -1.128 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 CONECT 3 2 4 52 CONECT 4 3 5 56 CONECT 5 4 6 57 CONECT 6 5 7 51 CONECT 7 6 8 58 59 CONECT 8 7 9 12 60 CONECT 9 8 10 11 CONECT 10 9 61 62 CONECT 11 9 CONECT 12 8 13 14 CONECT 13 12 63 64 65 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 66 CONECT 17 16 67 68 69 CONECT 18 16 19 20 CONECT 19 18 70 71 72 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 73 CONECT 23 22 74 75 76 CONECT 24 22 25 77 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 35 78 CONECT 28 27 29 79 80 CONECT 29 28 30 34 CONECT 30 29 31 81 CONECT 31 30 32 82 CONECT 32 31 33 83 CONECT 33 32 34 84 CONECT 34 33 29 85 CONECT 35 27 36 37 CONECT 36 35 86 87 88 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 41 89 CONECT 40 39 90 91 92 CONECT 41 39 42 93 94 CONECT 42 41 43 44 95 CONECT 43 42 96 97 98 CONECT 44 42 45 99 100 CONECT 45 44 46 101 102 CONECT 46 45 47 103 104 CONECT 47 46 48 105 106 CONECT 48 47 49 50 CONECT 49 48 107 108 109 CONECT 50 48 CONECT 51 6 52 110 CONECT 52 51 3 111 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 4 CONECT 57 5 CONECT 58 7 CONECT 59 7 CONECT 60 8 CONECT 61 10 CONECT 62 10 CONECT 63 13 CONECT 64 13 CONECT 65 13 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 17 CONECT 70 19 CONECT 71 19 CONECT 72 19 CONECT 73 22 CONECT 74 23 CONECT 75 23 CONECT 76 23 CONECT 77 24 CONECT 78 27 CONECT 79 28 CONECT 80 28 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 40 CONECT 93 41 CONECT 94 41 CONECT 95 42 CONECT 96 43 CONECT 97 43 CONECT 98 43 CONECT 99 44 CONECT 100 44 CONECT 101 45 CONECT 102 45 CONECT 103 46 CONECT 104 46 CONECT 105 47 CONECT 106 47 CONECT 107 49 CONECT 108 49 CONECT 109 49 CONECT 110 51 CONECT 111 52 MASTER 0 0 0 0 0 0 0 0 111 0 224 0 END SMILES for NP0023705 (Carmabin B)[H]N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0023705 (Carmabin B)InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)/t26-,27+,29-,30-,34-,35+/m1/s1 3D Structure for NP0023705 (Carmabin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H59N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 721.9400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 721.44145 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC=C(CC(N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)CC(C)CCCCC(C)=O)C(N)=O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FZTCTTODSSJQQB-UHFFFAOYSA-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 | NPA008951 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8946480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10771165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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