Showing NP-Card for Cephaibol Q (NP0003670)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:51:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003670 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cephaibol Q | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cephaibol Q is found in Acremonium tubakii and Acremonium tubakii DSM 12774. Based on a literature review very few articles have been published on 2-({2-[({1-[2-({[1-(2-{[2-({[1-(2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-2-methylpropylidene}amino)-3-methylpentylidene]amino}butylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-2-methylpropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-hydroxypropanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003670 (Cephaibol Q)
Mrv1652307012117473D
269273 0 0 0 0 999 V2000
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M END
3D MOL for NP0003670 (Cephaibol Q)
RDKit 3D
269273 0 0 0 0 0 0 0 0999 V2000
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132269 1 0
M END
3D SDF for NP0003670 (Cephaibol Q)
Mrv1652307012117473D
269273 0 0 0 0 999 V2000
-2.8576 -3.6744 8.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5025 -0.2800 4.8359 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5615 0.7508 4.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4363 1.6532 4.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 1.1188 6.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 0.3574 4.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -1.1131 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 -3.1803 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -2.5059 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 -3.9516 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 -3.5538 3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -4.8077 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -6.7107 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -6.3478 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.7890 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 0.5356 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 0.5688 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -0.0433 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -1.2283 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 -2.5511 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 0.4017 -3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 -1.0559 -4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 -0.4935 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -0.9515 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -2.1452 -5.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -4.0804 -6.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 -3.3959 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -6.0727 -6.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -8.2843 -5.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 -8.7733 -3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -7.0628 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -4.7743 -4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -4.5585 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4529 -3.2018 -7.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 -3.8036 -5.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 -4.8211 -6.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -5.2670 6.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -6.7486 4.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 -7.0989 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -7.7291 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -6.7240 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 -7.5028 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -4.0904 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -5.4034 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 -5.5911 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -3.2913 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -2.5886 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7301 -1.8954 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2332 -2.4265 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -4.4810 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7311 -2.8038 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 -4.5526 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4926 -3.5863 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 -4.4449 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1594 -5.9018 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4295 -5.1086 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -0.0724 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 0.2260 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 1.9476 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 0.8796 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 3.0656 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 2.3039 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 1.7297 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 4.1185 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 3.4156 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 5.1075 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 5.9307 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 5.2291 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 5.4363 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 3.0988 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 3.5225 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 3.6004 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 1.3093 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 1.2582 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 1.0218 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 -0.1372 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3265 0.9062 4.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 -0.3752 5.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 3.0169 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2740 5.3932 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 5.4232 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1880 5.1924 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8380 2.0198 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3793 3.6878 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 2.8038 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9081 0.6420 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4537 1.0100 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 -0.6758 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3874 -2.3425 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1453 0.4131 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 -0.6154 -3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 0.9064 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 2.4255 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 4.9748 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 5.8894 -4.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9401 4.8248 -5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 2.2564 -5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 2.1801 -5.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 3.5251 -6.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 3.7092 -7.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 5.3824 -6.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 6.0215 -8.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 4.4941 -7.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 5.8438 -6.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 6.8332 -5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 3.9385 -5.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 4.9399 -5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 6.7676 -4.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 4.1276 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 4.4339 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 4.7609 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 5.0502 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5015 5.6112 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 5.8741 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 5.5737 -4.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 7.5080 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 8.7238 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 9.8566 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 10.4811 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 10.9703 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8877 9.1170 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -7.9495 6.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -9.7259 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 -8.8240 3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 -8.9425 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 -7.8325 6.0458 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 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 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
18 19 1 0 0 0 0
18 20 2 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
24 22 1 1 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
31 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
5 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 1 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 1 6 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
86 89 1 6 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 1 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
113121 1 0 0 0 0
121122 2 0 0 0 0
121123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
124127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
46130 1 0 0 0 0
130131 1 0 0 0 0
130132 1 0 0 0 0
38 33 1 0 0 0 0
73 69 1 0 0 0 0
96 91 1 0 0 0 0
109105 1 0 0 0 0
120115 1 0 0 0 0
1133 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
2136 1 0 0 0 0
2137 1 0 0 0 0
3138 1 1 0 0 0
4139 1 0 0 0 0
4140 1 0 0 0 0
4141 1 0 0 0 0
5142 1 1 0 0 0
6143 1 0 0 0 0
10144 1 0 0 0 0
10145 1 0 0 0 0
10146 1 0 0 0 0
11147 1 0 0 0 0
11148 1 0 0 0 0
11149 1 0 0 0 0
12150 1 0 0 0 0
15151 1 1 0 0 0
16152 1 0 0 0 0
16153 1 0 0 0 0
17154 1 0 0 0 0
17155 1 0 0 0 0
19156 1 0 0 0 0
19157 1 0 0 0 0
21158 1 0 0 0 0
25159 1 0 0 0 0
25160 1 0 0 0 0
25161 1 0 0 0 0
26162 1 0 0 0 0
26163 1 0 0 0 0
27164 1 0 0 0 0
27165 1 0 0 0 0
27166 1 0 0 0 0
28167 1 0 0 0 0
31168 1 6 0 0 0
32169 1 0 0 0 0
32170 1 0 0 0 0
34171 1 0 0 0 0
35172 1 0 0 0 0
36173 1 0 0 0 0
37174 1 0 0 0 0
38175 1 0 0 0 0
39176 1 0 0 0 0
41177 1 0 0 0 0
41178 1 0 0 0 0
41179 1 0 0 0 0
45180 1 0 0 0 0
46181 1 6 0 0 0
49182 1 0 0 0 0
51183 1 0 0 0 0
51184 1 0 0 0 0
51185 1 0 0 0 0
52186 1 0 0 0 0
52187 1 0 0 0 0
52188 1 0 0 0 0
55189 1 0 0 0 0
56190 1 6 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
58193 1 6 0 0 0
59194 1 0 0 0 0
59195 1 0 0 0 0
59196 1 0 0 0 0
60197 1 0 0 0 0
60198 1 0 0 0 0
60199 1 0 0 0 0
63200 1 0 0 0 0
65201 1 0 0 0 0
65202 1 0 0 0 0
65203 1 0 0 0 0
66204 1 0 0 0 0
66205 1 0 0 0 0
66206 1 0 0 0 0
70207 1 0 0 0 0
70208 1 0 0 0 0
71209 1 0 0 0 0
71210 1 0 0 0 0
72211 1 0 0 0 0
72212 1 0 0 0 0
73213 1 6 0 0 0
76214 1 0 0 0 0
77215 1 1 0 0 0
78216 1 0 0 0 0
78217 1 0 0 0 0
79218 1 0 0 0 0
79219 1 0 0 0 0
81220 1 0 0 0 0
81221 1 0 0 0 0
85222 1 0 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
87225 1 0 0 0 0
88226 1 0 0 0 0
88227 1 0 0 0 0
88228 1 0 0 0 0
92229 1 0 0 0 0
92230 1 0 0 0 0
93231 1 1 0 0 0
94232 1 0 0 0 0
95233 1 0 0 0 0
95234 1 0 0 0 0
96235 1 1 0 0 0
99236 1 0 0 0 0
101237 1 0 0 0 0
101238 1 0 0 0 0
101239 1 0 0 0 0
102240 1 0 0 0 0
102241 1 0 0 0 0
102242 1 0 0 0 0
106243 1 0 0 0 0
106244 1 0 0 0 0
107245 1 0 0 0 0
107246 1 0 0 0 0
108247 1 0 0 0 0
108248 1 0 0 0 0
109249 1 6 0 0 0
112250 1 0 0 0 0
113251 1 6 0 0 0
114252 1 0 0 0 0
114253 1 0 0 0 0
116254 1 0 0 0 0
117255 1 0 0 0 0
118256 1 0 0 0 0
119257 1 0 0 0 0
120258 1 0 0 0 0
123259 1 0 0 0 0
124260 1 1 0 0 0
125261 1 0 0 0 0
125262 1 0 0 0 0
126263 1 0 0 0 0
129264 1 0 0 0 0
130265 1 1 0 0 0
131266 1 0 0 0 0
131267 1 0 0 0 0
131268 1 0 0 0 0
132269 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003670
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C89H137N19O24/c1-19-48(5)65(99-79(128)85(10,11)100-69(117)55(36-38-64(91)114)96-80(129)89(18,20-2)105-71(119)58(92-50(7)111)43-52-31-25-22-26-32-52)75(123)98-66(49(6)110)76(124)104-84(8,9)78(127)97-56(41-47(3)4)70(118)102-86(12,13)81(130)106-39-27-33-60(106)72(120)93-54(35-37-63(90)113)68(116)101-88(16,17)83(132)108-45-53(112)44-62(108)74(122)103-87(14,15)82(131)107-40-28-34-61(107)73(121)94-57(42-51-29-23-21-24-30-51)67(115)95-59(46-109)77(125)126/h21-26,29-32,47-49,53-62,65-66,109-110,112H,19-20,27-28,33-46H2,1-18H3,(H2,90,113)(H2,91,114)(H,92,111)(H,93,120)(H,94,121)(H,95,115)(H,96,129)(H,97,127)(H,98,123)(H,99,128)(H,100,117)(H,101,116)(H,102,118)(H,103,122)(H,104,124)(H,105,119)(H,125,126)/t48-,49-,53+,54-,55-,56-,57-,58-,59-,60-,61+,62+,65+,66-,89-/m1/s1
> <INCHI_KEY>
FTIJEQDBVFBQOD-UHFFFAOYSA-N
> <FORMULA>
C89H137N19O24
> <MOLECULAR_WEIGHT>
1857.184
> <EXACT_MASS>
1856.008386367
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
269
> <JCHEM_AVERAGE_POLARIZABILITY>
193.40362244084105
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-{[(2S)-1-(2-{[(2S,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2R)-1-{2-[(2R)-2-{2-[(2R,3R)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanoic acid
> <JCHEM_LOGP>
-4.653356606000004
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.3778912484207
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6084911045963004
> <JCHEM_POLAR_SURFACE_AREA>
652.5
> <JCHEM_REFRACTIVITY>
473.12810000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-{[(2S)-1-(2-{[(2S,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2R)-1-{2-[(2R)-2-{2-[(2R,3R)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003670 (Cephaibol Q)
RDKit 3D
269273 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0003670 (Cephaibol Q)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.858 -3.674 8.329 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.784 -4.207 7.364 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.455 -3.814 7.915 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.086 -4.430 9.218 0.00 0.00 C+0 HETATM 5 C UNK 0 0.647 -3.583 6.936 0.00 0.00 C+0 HETATM 6 N UNK 0 0.124 -2.470 6.065 0.00 0.00 N+0 HETATM 7 C UNK 0 0.956 -1.431 5.780 0.00 0.00 C+0 HETATM 8 O UNK 0 2.123 -1.333 6.207 0.00 0.00 O+0 HETATM 9 C UNK 0 0.502 -0.280 4.836 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.745 0.278 5.363 0.00 0.00 C+0 HETATM 11 C UNK 0 1.562 0.751 4.976 0.00 0.00 C+0 HETATM 12 N UNK 0 0.492 -0.998 3.570 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.673 -1.534 2.966 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.795 -1.314 3.410 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.546 -2.366 1.778 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.905 -3.210 1.685 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.127 -4.052 2.883 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.400 -4.835 2.622 0.00 0.00 C+0 HETATM 19 N UNK 0 -3.638 -6.060 3.296 0.00 0.00 N+0 HETATM 20 O UNK 0 -4.214 -4.361 1.805 0.00 0.00 O+0 HETATM 21 N UNK 0 -0.501 -1.773 0.504 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.937 -2.188 -0.766 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.589 -3.213 -0.934 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.600 -1.409 -1.985 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.975 0.034 -1.668 0.00 0.00 C+0 HETATM 26 C UNK 0 0.901 -1.489 -2.245 0.00 0.00 C+0 HETATM 27 C UNK 0 1.217 -0.635 -3.442 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.320 -1.813 -3.132 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.778 -3.023 -3.649 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.664 -4.113 -3.052 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.448 -3.097 -4.980 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.472 -3.960 -5.896 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.291 -5.298 -5.311 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.223 -6.275 -5.546 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.054 -7.536 -5.020 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.944 -7.793 -4.262 0.00 0.00 C+0 HETATM 37 C UNK 0 0.018 -6.797 -4.013 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.158 -5.559 -4.537 0.00 0.00 C+0 HETATM 39 N UNK 0 -3.706 -3.760 -5.080 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.606 -3.175 -6.075 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.921 -3.800 -6.282 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.257 -2.178 -6.732 0.00 0.00 O+0 HETATM 43 C UNK 0 0.921 -4.664 5.972 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.050 -4.915 5.176 0.00 0.00 O+0 HETATM 45 N UNK 0 2.107 -5.417 5.825 0.00 0.00 N+0 HETATM 46 C UNK 0 2.204 -6.443 4.776 0.00 0.00 C+0 HETATM 47 C UNK 0 2.781 -5.778 3.551 0.00 0.00 C+0 HETATM 48 O UNK 0 3.568 -4.814 3.790 0.00 0.00 O+0 HETATM 49 N UNK 0 2.470 -6.168 2.269 0.00 0.00 N+0 HETATM 50 C UNK 0 2.668 -5.780 0.967 0.00 0.00 C+0 HETATM 51 C UNK 0 2.546 -7.097 0.057 0.00 0.00 C+0 HETATM 52 C UNK 0 1.264 -5.146 0.535 0.00 0.00 C+0 HETATM 53 C UNK 0 3.655 -4.952 0.344 0.00 0.00 C+0 HETATM 54 O UNK 0 4.361 -5.471 -0.608 0.00 0.00 O+0 HETATM 55 N UNK 0 3.869 -3.598 0.721 0.00 0.00 N+0 HETATM 56 C UNK 0 4.701 -2.636 0.094 0.00 0.00 C+0 HETATM 57 C UNK 0 6.153 -2.739 0.501 0.00 0.00 C+0 HETATM 58 C UNK 0 6.896 -3.996 0.318 0.00 0.00 C+0 HETATM 59 C UNK 0 8.396 -3.698 0.691 0.00 0.00 C+0 HETATM 60 C UNK 0 6.520 -4.934 1.500 0.00 0.00 C+0 HETATM 61 C UNK 0 4.364 -1.260 0.744 0.00 0.00 C+0 HETATM 62 O UNK 0 4.455 -1.405 1.993 0.00 0.00 O+0 HETATM 63 N UNK 0 4.030 -0.096 0.110 0.00 0.00 N+0 HETATM 64 C UNK 0 3.784 1.142 0.807 0.00 0.00 C+0 HETATM 65 C UNK 0 3.406 1.009 2.245 0.00 0.00 C+0 HETATM 66 C UNK 0 4.944 2.059 0.626 0.00 0.00 C+0 HETATM 67 C UNK 0 2.567 1.841 0.167 0.00 0.00 C+0 HETATM 68 O UNK 0 2.192 1.335 -0.891 0.00 0.00 O+0 HETATM 69 N UNK 0 1.923 2.943 0.737 0.00 0.00 N+0 HETATM 70 C UNK 0 2.290 3.792 1.826 0.00 0.00 C+0 HETATM 71 C UNK 0 1.469 5.079 1.689 0.00 0.00 C+0 HETATM 72 C UNK 0 0.801 4.928 0.346 0.00 0.00 C+0 HETATM 73 C UNK 0 0.576 3.416 0.351 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.422 3.198 1.440 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.052 2.927 2.580 0.00 0.00 O+0 HETATM 76 N UNK 0 -1.770 3.298 1.143 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.944 3.142 2.022 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.026 1.602 2.134 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.108 1.006 2.880 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.336 1.279 4.283 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.371 0.533 4.906 0.00 0.00 N+0 HETATM 82 O UNK 0 -3.742 2.089 5.034 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.098 3.542 1.173 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.765 4.097 0.098 0.00 0.00 O+0 HETATM 85 N UNK 0 -5.415 3.294 1.504 0.00 0.00 N+0 HETATM 86 C UNK 0 -6.584 3.460 0.595 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.657 4.983 0.374 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.848 2.969 1.093 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.091 2.904 -0.709 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.097 3.498 -1.253 0.00 0.00 O+0 HETATM 91 N UNK 0 -6.537 1.795 -1.430 0.00 0.00 N+0 HETATM 92 C UNK 0 -7.627 0.870 -1.322 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.950 -0.442 -1.782 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.817 -1.456 -2.022 0.00 0.00 O+0 HETATM 95 C UNK 0 -6.304 0.126 -3.059 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.583 1.297 -2.484 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.123 2.314 -3.409 0.00 0.00 C+0 HETATM 98 O UNK 0 -5.967 2.789 -4.227 0.00 0.00 O+0 HETATM 99 N UNK 0 -3.760 2.748 -3.396 0.00 0.00 N+0 HETATM 100 C UNK 0 -3.270 3.713 -4.405 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.181 4.918 -4.348 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.471 2.919 -5.708 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.850 4.056 -4.174 0.00 0.00 C+0 HETATM 104 O UNK 0 -1.427 3.891 -2.976 0.00 0.00 O+0 HETATM 105 N UNK 0 -0.961 4.537 -5.176 0.00 0.00 N+0 HETATM 106 C UNK 0 -1.455 4.707 -6.558 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.312 5.306 -7.362 0.00 0.00 C+0 HETATM 108 C UNK 0 0.596 5.837 -6.333 0.00 0.00 C+0 HETATM 109 C UNK 0 0.367 4.838 -5.165 0.00 0.00 C+0 HETATM 110 C UNK 0 1.095 5.535 -4.039 0.00 0.00 C+0 HETATM 111 O UNK 0 0.438 6.006 -3.150 0.00 0.00 O+0 HETATM 112 N UNK 0 2.470 5.553 -4.201 0.00 0.00 N+0 HETATM 113 C UNK 0 3.651 6.064 -3.602 0.00 0.00 C+0 HETATM 114 C UNK 0 4.612 4.933 -3.448 0.00 0.00 C+0 HETATM 115 C UNK 0 5.918 5.138 -2.900 0.00 0.00 C+0 HETATM 116 C UNK 0 6.194 4.996 -1.564 0.00 0.00 C+0 HETATM 117 C UNK 0 7.476 5.163 -1.054 0.00 0.00 C+0 HETATM 118 C UNK 0 8.531 5.486 -1.914 0.00 0.00 C+0 HETATM 119 C UNK 0 8.279 5.633 -3.260 0.00 0.00 C+0 HETATM 120 C UNK 0 6.974 5.456 -3.730 0.00 0.00 C+0 HETATM 121 C UNK 0 3.456 6.961 -2.460 0.00 0.00 C+0 HETATM 122 O UNK 0 2.284 7.176 -2.026 0.00 0.00 O+0 HETATM 123 N UNK 0 4.556 7.633 -1.809 0.00 0.00 N+0 HETATM 124 C UNK 0 4.304 8.527 -0.723 0.00 0.00 C+0 HETATM 125 C UNK 0 4.936 9.893 -0.880 0.00 0.00 C+0 HETATM 126 O UNK 0 4.489 10.552 -2.003 0.00 0.00 O+0 HETATM 127 C UNK 0 4.753 7.976 0.563 0.00 0.00 C+0 HETATM 128 O UNK 0 5.007 6.755 0.781 0.00 0.00 O+0 HETATM 129 O UNK 0 4.930 8.825 1.646 0.00 0.00 O+0 HETATM 130 C UNK 0 3.012 -7.584 5.214 0.00 0.00 C+0 HETATM 131 C UNK 0 2.929 -8.813 4.320 0.00 0.00 C+0 HETATM 132 O UNK 0 4.322 -7.186 5.460 0.00 0.00 O+0 HETATM 133 H UNK 0 -3.873 -3.879 7.968 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.792 -2.532 8.275 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.614 -3.929 9.348 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.855 -5.331 7.464 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.937 -3.865 6.359 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.689 -2.689 8.259 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.559 -3.974 10.087 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.435 -5.493 9.188 0.00 0.00 H+0 HETATM 141 H UNK 0 1.038 -4.438 9.317 0.00 0.00 H+0 HETATM 142 H UNK 0 1.538 -3.207 7.425 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.821 -2.533 5.708 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.893 0.119 6.466 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.640 0.051 4.796 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.734 1.442 5.324 0.00 0.00 H+0 HETATM 147 H UNK 0 1.436 1.653 4.386 0.00 0.00 H+0 HETATM 148 H UNK 0 1.467 1.119 6.053 0.00 0.00 H+0 HETATM 149 H UNK 0 2.580 0.357 4.845 0.00 0.00 H+0 HETATM 150 H UNK 0 1.420 -1.113 3.099 0.00 0.00 H+0 HETATM 151 H UNK 0 0.128 -3.180 1.992 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.692 -2.506 1.450 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.650 -3.952 0.879 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.300 -3.554 3.833 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.321 -4.808 2.955 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.832 -6.711 3.499 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.591 -6.348 3.598 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.031 -0.789 0.503 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.325 0.536 -0.972 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.174 0.569 -2.631 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.982 -0.043 -1.179 0.00 0.00 H+0 HETATM 162 H UNK 0 1.445 -1.228 -1.346 0.00 0.00 H+0 HETATM 163 H UNK 0 1.065 -2.551 -2.565 0.00 0.00 H+0 HETATM 164 H UNK 0 0.810 0.402 -3.305 0.00 0.00 H+0 HETATM 165 H UNK 0 0.856 -1.056 -4.367 0.00 0.00 H+0 HETATM 166 H UNK 0 2.321 -0.494 -3.542 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.574 -0.952 -3.787 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.455 -2.145 -5.524 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.057 -4.080 -6.817 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.562 -3.396 -6.088 0.00 0.00 H+0 HETATM 171 H 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190 H UNK 0 4.672 -2.589 -0.991 0.00 0.00 H+0 HETATM 191 H UNK 0 6.730 -1.895 0.002 0.00 0.00 H+0 HETATM 192 H UNK 0 6.233 -2.426 1.604 0.00 0.00 H+0 HETATM 193 H UNK 0 6.909 -4.481 -0.633 0.00 0.00 H+0 HETATM 194 H UNK 0 8.731 -2.804 0.155 0.00 0.00 H+0 HETATM 195 H UNK 0 8.948 -4.553 0.306 0.00 0.00 H+0 HETATM 196 H UNK 0 8.493 -3.586 1.783 0.00 0.00 H+0 HETATM 197 H UNK 0 5.801 -4.445 2.178 0.00 0.00 H+0 HETATM 198 H UNK 0 6.159 -5.902 1.182 0.00 0.00 H+0 HETATM 199 H UNK 0 7.430 -5.109 2.154 0.00 0.00 H+0 HETATM 200 H UNK 0 3.954 -0.072 -0.935 0.00 0.00 H+0 HETATM 201 H UNK 0 3.898 0.226 2.772 0.00 0.00 H+0 HETATM 202 H UNK 0 3.718 1.948 2.805 0.00 0.00 H+0 HETATM 203 H UNK 0 2.307 0.880 2.292 0.00 0.00 H+0 HETATM 204 H UNK 0 4.609 3.066 0.249 0.00 0.00 H+0 HETATM 205 H UNK 0 5.469 2.304 1.582 0.00 0.00 H+0 HETATM 206 H UNK 0 5.665 1.730 -0.181 0.00 0.00 H+0 HETATM 207 H UNK 0 3.349 4.119 1.771 0.00 0.00 H+0 HETATM 208 H UNK 0 2.038 3.416 2.835 0.00 0.00 H+0 HETATM 209 H UNK 0 0.724 5.107 2.519 0.00 0.00 H+0 HETATM 210 H UNK 0 2.150 5.931 1.696 0.00 0.00 H+0 HETATM 211 H UNK 0 1.492 5.229 -0.430 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.157 5.436 0.327 0.00 0.00 H+0 HETATM 213 H UNK 0 0.235 3.099 -0.600 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.003 3.523 0.117 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.769 3.600 2.945 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.001 1.309 2.478 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.072 1.258 1.085 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.093 1.022 2.317 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.926 -0.137 2.841 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.327 0.906 4.919 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.152 -0.375 5.334 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.702 3.017 2.456 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.274 5.393 1.228 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.664 5.423 0.454 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.188 5.192 -0.551 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.838 2.020 1.670 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.379 3.688 1.799 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.640 2.804 0.303 0.00 0.00 H+0 HETATM 229 H UNK 0 -7.908 0.642 -0.266 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.454 1.010 -2.010 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.095 -0.676 -1.121 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.387 -2.342 -1.792 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.145 0.413 -3.704 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.629 -0.615 -3.539 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.727 0.906 -1.855 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.071 2.426 -2.706 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.792 4.975 -3.433 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.659 5.889 -4.424 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.940 4.825 -5.184 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.606 2.256 -5.773 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.340 2.180 -5.577 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.763 3.525 -6.547 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.600 3.709 -7.050 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.303 5.382 -6.618 0.00 0.00 H+0 HETATM 245 H UNK 0 -0.674 6.021 -8.095 0.00 0.00 H+0 HETATM 246 H UNK 0 0.237 4.494 -7.920 0.00 0.00 H+0 HETATM 247 H UNK 0 1.671 5.844 -6.593 0.00 0.00 H+0 HETATM 248 H UNK 0 0.261 6.833 -5.918 0.00 0.00 H+0 HETATM 249 H UNK 0 0.971 3.938 -5.479 0.00 0.00 H+0 HETATM 250 H UNK 0 2.747 4.940 -5.133 0.00 0.00 H+0 HETATM 251 H UNK 0 4.106 6.768 -4.436 0.00 0.00 H+0 HETATM 252 H UNK 0 4.025 4.128 -2.874 0.00 0.00 H+0 HETATM 253 H UNK 0 4.663 4.434 -4.481 0.00 0.00 H+0 HETATM 254 H UNK 0 5.410 4.761 -0.873 0.00 0.00 H+0 HETATM 255 H UNK 0 7.624 5.050 -0.006 0.00 0.00 H+0 HETATM 256 H UNK 0 9.502 5.611 -1.500 0.00 0.00 H+0 HETATM 257 H UNK 0 9.110 5.874 -3.894 0.00 0.00 H+0 HETATM 258 H UNK 0 6.843 5.574 -4.787 0.00 0.00 H+0 HETATM 259 H UNK 0 5.532 7.508 -2.125 0.00 0.00 H+0 HETATM 260 H UNK 0 3.183 8.724 -0.659 0.00 0.00 H+0 HETATM 261 H UNK 0 6.048 9.857 -0.798 0.00 0.00 H+0 HETATM 262 H UNK 0 4.572 10.481 -0.001 0.00 0.00 H+0 HETATM 263 H UNK 0 3.616 10.970 -1.826 0.00 0.00 H+0 HETATM 264 H UNK 0 5.888 9.117 1.911 0.00 0.00 H+0 HETATM 265 H UNK 0 2.654 -7.949 6.250 0.00 0.00 H+0 HETATM 266 H UNK 0 2.849 -9.726 4.960 0.00 0.00 H+0 HETATM 267 H UNK 0 1.992 -8.824 3.702 0.00 0.00 H+0 HETATM 268 H UNK 0 3.847 -8.943 3.723 0.00 0.00 H+0 HETATM 269 H UNK 0 4.811 -7.832 6.046 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 136 137 CONECT 3 2 4 5 138 CONECT 4 3 139 140 141 CONECT 5 3 6 43 142 CONECT 6 5 7 143 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 12 CONECT 10 9 144 145 146 CONECT 11 9 147 148 149 CONECT 12 9 13 150 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 21 151 CONECT 16 15 17 152 153 CONECT 17 16 18 154 155 CONECT 18 17 19 20 CONECT 19 18 156 157 CONECT 20 18 CONECT 21 15 22 158 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 28 CONECT 25 24 159 160 161 CONECT 26 24 27 162 163 CONECT 27 26 164 165 166 CONECT 28 24 29 167 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 168 CONECT 32 31 33 169 170 CONECT 33 32 34 38 CONECT 34 33 35 171 CONECT 35 34 36 172 CONECT 36 35 37 173 CONECT 37 36 38 174 CONECT 38 37 33 175 CONECT 39 31 40 176 CONECT 40 39 41 42 CONECT 41 40 177 178 179 CONECT 42 40 CONECT 43 5 44 45 CONECT 44 43 CONECT 45 43 46 180 CONECT 46 45 47 130 181 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 182 CONECT 50 49 51 52 53 CONECT 51 50 183 184 185 CONECT 52 50 186 187 188 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 189 CONECT 56 55 57 61 190 CONECT 57 56 58 191 192 CONECT 58 57 59 60 193 CONECT 59 58 194 195 196 CONECT 60 58 197 198 199 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 200 CONECT 64 63 65 66 67 CONECT 65 64 201 202 203 CONECT 66 64 204 205 206 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 73 CONECT 70 69 71 207 208 CONECT 71 70 72 209 210 CONECT 72 71 73 211 212 CONECT 73 72 74 69 213 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 214 CONECT 77 76 78 83 215 CONECT 78 77 79 216 217 CONECT 79 78 80 218 219 CONECT 80 79 81 82 CONECT 81 80 220 221 CONECT 82 80 CONECT 83 77 84 85 CONECT 84 83 CONECT 85 83 86 222 CONECT 86 85 87 88 89 CONECT 87 86 223 224 225 CONECT 88 86 226 227 228 CONECT 89 86 90 91 CONECT 90 89 CONECT 91 89 92 96 CONECT 92 91 93 229 230 CONECT 93 92 94 95 231 CONECT 94 93 232 CONECT 95 93 96 233 234 CONECT 96 95 97 91 235 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 236 CONECT 100 99 101 102 103 CONECT 101 100 237 238 239 CONECT 102 100 240 241 242 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 109 CONECT 106 105 107 243 244 CONECT 107 106 108 245 246 CONECT 108 107 109 247 248 CONECT 109 108 110 105 249 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 250 CONECT 113 112 114 121 251 CONECT 114 113 115 252 253 CONECT 115 114 116 120 CONECT 116 115 117 254 CONECT 117 116 118 255 CONECT 118 117 119 256 CONECT 119 118 120 257 CONECT 120 119 115 258 CONECT 121 113 122 123 CONECT 122 121 CONECT 123 121 124 259 CONECT 124 123 125 127 260 CONECT 125 124 126 261 262 CONECT 126 125 263 CONECT 127 124 128 129 CONECT 128 127 CONECT 129 127 264 CONECT 130 46 131 132 265 CONECT 131 130 266 267 268 CONECT 132 130 269 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 2 CONECT 138 3 CONECT 139 4 CONECT 140 4 CONECT 141 4 CONECT 142 5 CONECT 143 6 CONECT 144 10 CONECT 145 10 CONECT 146 10 CONECT 147 11 CONECT 148 11 CONECT 149 11 CONECT 150 12 CONECT 151 15 CONECT 152 16 CONECT 153 16 CONECT 154 17 CONECT 155 17 CONECT 156 19 CONECT 157 19 CONECT 158 21 CONECT 159 25 CONECT 160 25 CONECT 161 25 CONECT 162 26 CONECT 163 26 CONECT 164 27 CONECT 165 27 CONECT 166 27 CONECT 167 28 CONECT 168 31 CONECT 169 32 CONECT 170 32 CONECT 171 34 CONECT 172 35 CONECT 173 36 CONECT 174 37 CONECT 175 38 CONECT 176 39 CONECT 177 41 CONECT 178 41 CONECT 179 41 CONECT 180 45 CONECT 181 46 CONECT 182 49 CONECT 183 51 CONECT 184 51 CONECT 185 51 CONECT 186 52 CONECT 187 52 CONECT 188 52 CONECT 189 55 CONECT 190 56 CONECT 191 57 CONECT 192 57 CONECT 193 58 CONECT 194 59 CONECT 195 59 CONECT 196 59 CONECT 197 60 CONECT 198 60 CONECT 199 60 CONECT 200 63 CONECT 201 65 CONECT 202 65 CONECT 203 65 CONECT 204 66 CONECT 205 66 CONECT 206 66 CONECT 207 70 CONECT 208 70 CONECT 209 71 CONECT 210 71 CONECT 211 72 CONECT 212 72 CONECT 213 73 CONECT 214 76 CONECT 215 77 CONECT 216 78 CONECT 217 78 CONECT 218 79 CONECT 219 79 CONECT 220 81 CONECT 221 81 CONECT 222 85 CONECT 223 87 CONECT 224 87 CONECT 225 87 CONECT 226 88 CONECT 227 88 CONECT 228 88 CONECT 229 92 CONECT 230 92 CONECT 231 93 CONECT 232 94 CONECT 233 95 CONECT 234 95 CONECT 235 96 CONECT 236 99 CONECT 237 101 CONECT 238 101 CONECT 239 101 CONECT 240 102 CONECT 241 102 CONECT 242 102 CONECT 243 106 CONECT 244 106 CONECT 245 107 CONECT 246 107 CONECT 247 108 CONECT 248 108 CONECT 249 109 CONECT 250 112 CONECT 251 113 CONECT 252 114 CONECT 253 114 CONECT 254 116 CONECT 255 117 CONECT 256 118 CONECT 257 119 CONECT 258 120 CONECT 259 123 CONECT 260 124 CONECT 261 125 CONECT 262 125 CONECT 263 126 CONECT 264 129 CONECT 265 130 CONECT 266 131 CONECT 267 131 CONECT 268 131 CONECT 269 132 MASTER 0 0 0 0 0 0 0 0 269 0 546 0 END SMILES for NP0003670 (Cephaibol Q)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H] INCHI for NP0003670 (Cephaibol Q)InChI=1S/C89H137N19O24/c1-19-48(5)65(99-79(128)85(10,11)100-69(117)55(36-38-64(91)114)96-80(129)89(18,20-2)105-71(119)58(92-50(7)111)43-52-31-25-22-26-32-52)75(123)98-66(49(6)110)76(124)104-84(8,9)78(127)97-56(41-47(3)4)70(118)102-86(12,13)81(130)106-39-27-33-60(106)72(120)93-54(35-37-63(90)113)68(116)101-88(16,17)83(132)108-45-53(112)44-62(108)74(122)103-87(14,15)82(131)107-40-28-34-61(107)73(121)94-57(42-51-29-23-21-24-30-51)67(115)95-59(46-109)77(125)126/h21-26,29-32,47-49,53-62,65-66,109-110,112H,19-20,27-28,33-46H2,1-18H3,(H2,90,113)(H2,91,114)(H,92,111)(H,93,120)(H,94,121)(H,95,115)(H,96,129)(H,97,127)(H,98,123)(H,99,128)(H,100,117)(H,101,116)(H,102,118)(H,103,122)(H,104,124)(H,105,119)(H,125,126)/t48-,49-,53+,54-,55-,56-,57-,58-,59-,60-,61+,62+,65+,66-,89-/m1/s1 3D Structure for NP0003670 (Cephaibol Q) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C89H137N19O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1857.1840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1856.00839 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R)-2-{[(2S)-1-(2-{[(2S,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2R)-1-{2-[(2R)-2-{2-[(2R,3R)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2R)-2-{[(2S)-1-(2-{[(2S,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2R)-1-{2-[(2R)-2-{2-[(2R,3R)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H137N19O24/c1-19-48(5)65(99-79(128)85(10,11)100-69(117)55(36-38-64(91)114)96-80(129)89(18,20-2)105-71(119)58(92-50(7)111)43-52-31-25-22-26-32-52)75(123)98-66(49(6)110)76(124)104-84(8,9)78(127)97-56(41-47(3)4)70(118)102-86(12,13)81(130)106-39-27-33-60(106)72(120)93-54(35-37-63(90)113)68(116)101-88(16,17)83(132)108-45-53(112)44-62(108)74(122)103-87(14,15)82(131)107-40-28-34-61(107)73(121)94-57(42-51-29-23-21-24-30-51)67(115)95-59(46-109)77(125)126/h21-26,29-32,47-49,53-62,65-66,109-110,112H,19-20,27-28,33-46H2,1-18H3,(H2,90,113)(H2,91,114)(H,92,111)(H,93,120)(H,94,121)(H,95,115)(H,96,129)(H,97,127)(H,98,123)(H,99,128)(H,100,117)(H,101,116)(H,102,118)(H,103,122)(H,104,124)(H,105,119)(H,125,126) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FTIJEQDBVFBQOD-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 | NPA010894 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19232455 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21129164 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
