Showing NP-Card for Maltacine D1a (NP0006050)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltacine D1a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltacine D1a is found in Bacillus. Maltacine D1a was first documented in 2005 (PMID: 16178056). Based on a literature review very few articles have been published on 3-[12-(3-aminopropyl)-3-(butan-2-yl)-5,8,9,11,14,17,20,23,26,29-decahydroxy-27-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-(4-hydroxyphenyl)propylidene)amino]-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriaconta-4,7,10,13,16,19,22,25-octaen-21-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006050 (Maltacine D1a)
Mrv1652307012119023D
197201 0 0 0 0 999 V2000
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100196 1 0 0 0 0
100197 1 0 0 0 0
M END
3D MOL for NP0006050 (Maltacine D1a)
RDKit 3D
197201 0 0 0 0 0 0 0 0999 V2000
0.6136 8.1508 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 6.9536 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4668 6.2265 1.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0168 4.1604 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3299 4.4910 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1239 3.3518 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7464 2.9461 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7075 -0.0643 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8629 0.8886 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1867 0.8048 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0241 2.0391 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1238 -5.9070 -0.5367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2212 -5.9001 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -7.3276 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 -7.3962 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -6.3533 3.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 -8.6330 3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 -4.7233 -1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -3.6071 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -3.4983 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -2.4689 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4757 -2.6182 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -1.2082 -0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -0.3580 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -0.3196 -2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 0.5509 0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7711 -0.0509 0.6748 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 0.5029 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 1.5377 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1617 -0.3073 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8184 -0.4410 2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 -1.2462 3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -2.6382 3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6506 -3.4388 4.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -2.8983 4.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6996 -3.7071 5.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8947 -1.5243 4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9724 -0.7178 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 0.2835 1.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3907 -0.1333 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9987 -1.0603 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7324 0.4182 -0.0172 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8592 1.8950 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0676 2.6811 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3188 4.1367 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7042 5.0787 -1.5077 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0575 4.5231 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3153 -0.1020 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 -1.0583 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8057 -1.5335 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8458 -1.5019 -2.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7706 -2.1959 -3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9476 -3.0631 -3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8725 -2.5082 -2.5054 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 1.3039 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 2.2213 0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5657 1.8042 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 3.6877 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 4.3901 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 5.4073 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 6.0420 2.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 8.5798 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0877 6.6566 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2871 8.0524 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3045 -5.6492 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0736 1.4125 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1920 -1.3044 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8145 -0.8927 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 0.5679 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -3.0485 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5310 -4.5111 4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 -4.0929 4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1154 0.3633 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 1.0571 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3622 -0.0135 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3910 2.4663 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8023 5.5026 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9440 0.2679 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1931 3.8720 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 4.1152 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
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24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
26 31 1 0
31 32 1 0
32 33 2 0
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34 35 1 0
35 36 1 0
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38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
34 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
46 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
53 59 1 0
59 60 1 0
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62 64 1 0
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86 87 1 0
86 88 2 0
83 89 1 0
89 90 1 0
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90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
67 97 1 0
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98 99 1 0
98100 1 0
100101 1 0
101102 1 0
102103 2 0
102 5 1 0
17 11 1 0
42 36 1 0
79 73 1 0
96 92 1 0
1104 1 0
1105 1 0
1106 1 0
2107 1 0
2108 1 0
3109 1 6
4110 1 0
4111 1 0
4112 1 0
5113 1 6
6114 1 0
9115 1 1
10116 1 0
10117 1 0
12118 1 0
13119 1 0
15120 1 0
16121 1 0
17122 1 0
18123 1 0
21124 1 6
22125 1 0
23126 1 0
26127 1 6
27128 1 0
27129 1 0
28130 1 0
28131 1 0
29132 1 0
29133 1 0
30134 1 0
30135 1 0
31136 1 0
34137 1 1
35138 1 0
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37140 1 0
38141 1 0
40142 1 0
41143 1 0
42144 1 0
43145 1 0
46146 1 1
47147 1 1
48148 1 0
48149 1 0
48150 1 0
49151 1 0
50152 1 0
53153 1 6
54154 1 0
54155 1 0
55156 1 0
55157 1 0
58158 1 0
59159 1 0
62160 1 1
63161 1 0
63162 1 0
63163 1 0
64164 1 0
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95189 1 0
95190 1 0
96191 1 0
97192 1 0
97193 1 0
98194 1 1
99195 1 0
100196 1 0
100197 1 0
M END
3D SDF for NP0006050 (Maltacine D1a)
Mrv1652307012119023D
197201 0 0 0 0 999 V2000
0.6136 8.1508 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 6.9536 -0.7537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9395 7.2341 0.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5395 8.3302 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 5.9482 0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4668 6.2265 1.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 5.2740 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 5.4212 3.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 4.1604 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3299 4.4910 1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4243 5.5599 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 6.8678 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8076 7.8982 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 7.6983 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 8.7435 -2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 6.4249 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 5.3916 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 3.3518 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 2.6225 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 2.9461 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3129 1.4773 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6969 0.5766 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 0.8651 0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 -0.0643 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5417 -0.8313 1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9627 -0.3044 0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8629 0.8886 0.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1867 0.8048 -0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0241 2.0391 0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3235 3.2190 -0.4220 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.6011 -1.5352 0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0729 -2.8079 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2468 -3.4540 1.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3210 -3.6043 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7042 -3.3453 -1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1312 -3.6247 -2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6241 -4.8758 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9555 -5.1412 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8619 -4.0925 -2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2097 -4.3018 -2.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4021 -2.8289 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0583 -2.5927 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -3.3902 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -4.0323 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -3.2355 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -5.3901 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 -6.4974 1.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2083 -7.0352 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -7.6174 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -5.7437 -0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -6.3607 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 -7.5206 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -5.9070 -0.5367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2212 -5.9001 0.9069 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1141 -7.3276 1.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4302 -7.3962 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -6.3533 3.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 -8.6330 3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 -4.7233 -1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -3.6071 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -3.4983 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -2.4689 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4757 -2.6182 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -1.2082 -0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -0.3580 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -0.3196 -2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 0.5509 0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7711 -0.0509 0.6748 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 0.5029 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 1.5377 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1617 -0.3073 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8184 -0.4410 2.7720 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8576 -1.2462 3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -2.6382 3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6506 -3.4388 4.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -2.8983 4.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6996 -3.7071 5.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8947 -1.5243 4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9724 -0.7178 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 0.2835 1.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3907 -0.1333 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9987 -1.0603 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7324 0.4182 -0.0172 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8592 1.8950 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0676 2.6811 -0.9019 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3188 4.1367 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7042 5.0787 -1.5077 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0575 4.5231 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3153 -0.1020 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 -1.0583 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8057 -1.5335 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8458 -1.5019 -2.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7706 -2.1959 -3.4078 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6254 -2.8110 -4.5203 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9476 -3.0631 -3.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8725 -2.5082 -2.5054 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7243 1.3039 1.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7627 2.2213 0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5657 1.8042 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 3.6877 0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5929 4.3901 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 5.4073 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 6.0420 2.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 8.5798 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 7.8364 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 8.9758 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 6.6566 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 6.1217 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 7.6310 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 8.0524 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 9.1560 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 8.8284 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 5.2755 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 7.2381 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 3.4053 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0497 4.7048 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8023 3.5471 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 7.0803 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0338 8.9290 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7297 8.8753 -3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 6.2459 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 4.4190 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 3.3332 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 1.8591 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 0.8987 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 1.1887 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 -0.2628 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3523 1.8368 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 0.8536 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7400 -0.1001 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9508 0.8796 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0064 1.9135 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1308 2.1264 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 3.5925 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2417 3.9515 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6138 -1.4341 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6202 -4.6886 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4933 -2.3338 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 -4.0528 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9539 -5.7349 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3596 -6.1110 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6138 -4.2595 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1254 -2.0068 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -1.5750 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -2.5690 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 -5.4251 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -6.2567 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -8.0280 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2751 -7.0854 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 -6.3357 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 -7.8442 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 -5.4746 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -6.7590 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -5.1905 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 -5.6492 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -7.8083 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -7.9276 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -8.7265 4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -4.7750 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.5196 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -3.3470 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -3.0688 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -1.6798 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 -0.9032 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 1.4125 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -0.9342 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 -1.3044 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8145 -0.8927 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 0.5679 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -3.0485 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5310 -4.5111 4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 -4.0929 4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7867 -1.0887 5.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1154 0.3633 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 1.0571 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3622 -0.0135 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6183 2.2450 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9494 2.1389 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 2.5275 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3910 2.4663 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1027 5.3823 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8023 5.5026 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9440 0.2679 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2048 -0.6301 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3096 -3.0153 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0337 -1.4973 -3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1684 -3.7066 -4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7885 -2.0265 -5.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1748 -4.1597 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7970 -2.5737 -4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7924 -2.1278 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 0.5513 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 1.8729 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 2.0918 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 2.5837 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 3.8720 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 4.1152 -0.5601 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
34 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
53 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
71 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
83 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
67 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102 5 1 0 0 0 0
17 11 1 0 0 0 0
42 36 1 0 0 0 0
79 73 1 0 0 0 0
96 92 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
2107 1 0 0 0 0
2108 1 0 0 0 0
3109 1 6 0 0 0
4110 1 0 0 0 0
4111 1 0 0 0 0
4112 1 0 0 0 0
5113 1 6 0 0 0
6114 1 0 0 0 0
9115 1 1 0 0 0
10116 1 0 0 0 0
10117 1 0 0 0 0
12118 1 0 0 0 0
13119 1 0 0 0 0
15120 1 0 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
18123 1 0 0 0 0
21124 1 6 0 0 0
22125 1 0 0 0 0
23126 1 0 0 0 0
26127 1 6 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
29132 1 0 0 0 0
29133 1 0 0 0 0
30134 1 0 0 0 0
30135 1 0 0 0 0
31136 1 0 0 0 0
34137 1 1 0 0 0
35138 1 0 0 0 0
35139 1 0 0 0 0
37140 1 0 0 0 0
38141 1 0 0 0 0
40142 1 0 0 0 0
41143 1 0 0 0 0
42144 1 0 0 0 0
43145 1 0 0 0 0
46146 1 1 0 0 0
47147 1 1 0 0 0
48148 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
49151 1 0 0 0 0
50152 1 0 0 0 0
53153 1 6 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
58158 1 0 0 0 0
59159 1 0 0 0 0
62160 1 1 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
67165 1 6 0 0 0
68166 1 0 0 0 0
71167 1 6 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
77172 1 0 0 0 0
78173 1 0 0 0 0
79174 1 0 0 0 0
80175 1 0 0 0 0
83176 1 1 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
89183 1 0 0 0 0
92184 1 6 0 0 0
93185 1 0 0 0 0
93186 1 0 0 0 0
94187 1 0 0 0 0
94188 1 0 0 0 0
95189 1 0 0 0 0
95190 1 0 0 0 0
96191 1 0 0 0 0
97192 1 0 0 0 0
97193 1 0 0 0 0
98194 1 1 0 0 0
99195 1 0 0 0 0
100196 1 0 0 0 0
100197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006050
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H94N14O22/c1-5-33(2)53-67(102)103-32-42(86)31-50(76-62(97)47(28-36-10-16-39(83)17-11-36)75-57(92)45(22-24-51(69)87)74-56(91)43-9-7-27-70-43)60(95)71-34(3)55(90)72-46(23-25-52(88)89)58(93)80-54(35(4)82)64(99)77-48(29-37-12-18-40(84)19-13-37)61(96)73-44(8-6-26-68)59(94)81-66(101)65(100)78-49(63(98)79-53)30-38-14-20-41(85)21-15-38/h10-21,33-35,42-50,53-54,66,70,82-86,101H,5-9,22-32,68H2,1-4H3,(H2,69,87)(H,71,95)(H,72,90)(H,73,96)(H,74,91)(H,75,92)(H,76,97)(H,77,99)(H,78,100)(H,79,98)(H,80,93)(H,81,94)(H,88,89)/t33-,34+,35+,42-,43-,44-,45-,46-,47-,48+,49+,50+,53-,54+,66+/m0/s1
> <INCHI_KEY>
NVQSOBYWDGPCAF-LMMNZZMASA-N
> <FORMULA>
C67H94N14O22
> <MOLECULAR_WEIGHT>
1447.565
> <EXACT_MASS>
1446.666710723
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
149.21769317452248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9R,12S,15R,18R,21S,24R,27R,29S)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-9,29-dihydroxy-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid
> <ALOGPS_LOGP>
-2.84
> <JCHEM_LOGP>
-8.299246019473998
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.820771816000185
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6182934684409704
> <JCHEM_PKA_STRONGEST_BASIC>
10.20107319215096
> <JCHEM_POLAR_SURFACE_AREA>
586.2199999999999
> <JCHEM_REFRACTIVITY>
359.3926000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9R,12S,15R,18R,21S,24R,27R,29S)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-9,29-dihydroxy-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006050 (Maltacine D1a)
RDKit 3D
197201 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0006050 (Maltacine D1a)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 0.614 8.151 -1.573 0.00 0.00 C+0 HETATM 2 C UNK 0 0.220 6.954 -0.754 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.940 7.234 0.183 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.540 8.330 1.108 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.352 5.948 0.857 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.467 6.226 1.754 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.352 5.274 2.317 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.576 5.421 3.574 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.017 4.160 1.602 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.330 4.491 1.001 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.424 5.560 0.037 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.698 6.868 0.461 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.808 7.898 -0.446 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.658 7.698 -1.776 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.768 8.743 -2.715 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.387 6.425 -2.243 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.279 5.392 -1.300 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.124 3.352 0.808 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.380 2.623 -0.338 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.746 2.946 -1.404 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.313 1.477 -0.530 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.697 0.577 -1.399 0.00 0.00 O+0 HETATM 23 N UNK 0 -4.718 0.865 0.694 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.707 -0.064 0.936 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.542 -0.831 1.953 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.963 -0.304 0.169 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.863 0.889 0.421 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.187 0.805 -0.289 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.024 2.039 0.024 0.00 0.00 C+0 HETATM 30 N UNK 0 -9.323 3.219 -0.422 0.00 0.00 N+0 HETATM 31 N UNK 0 -7.601 -1.535 0.592 0.00 0.00 N+0 HETATM 32 C UNK 0 -7.073 -2.808 0.646 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.247 -3.454 1.755 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.321 -3.604 -0.353 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.704 -3.345 -1.791 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.131 -3.625 -2.065 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.624 -4.876 -2.347 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.956 -5.141 -2.615 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.862 -4.093 -2.601 0.00 0.00 C+0 HETATM 40 O UNK 0 -12.210 -4.302 -2.861 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.402 -2.829 -2.323 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.058 -2.593 -2.058 0.00 0.00 C+0 HETATM 43 N UNK 0 -4.902 -3.390 -0.205 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.941 -4.032 0.587 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.442 -3.236 1.506 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.411 -5.390 0.567 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.348 -6.497 1.012 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.208 -7.035 -0.115 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.512 -7.617 1.313 0.00 0.00 O+0 HETATM 50 N UNK 0 -2.715 -5.744 -0.656 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.496 -6.361 -0.857 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.530 -7.521 -1.414 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.124 -5.907 -0.537 0.00 0.00 C+0 HETATM 54 C UNK 0 0.221 -5.900 0.907 0.00 0.00 C+0 HETATM 55 C UNK 0 0.114 -7.328 1.426 0.00 0.00 C+0 HETATM 56 C UNK 0 0.430 -7.396 2.854 0.00 0.00 C+0 HETATM 57 O UNK 0 0.737 -6.353 3.490 0.00 0.00 O+0 HETATM 58 O UNK 0 0.384 -8.633 3.479 0.00 0.00 O+0 HETATM 59 N UNK 0 0.271 -4.723 -1.278 0.00 0.00 N+0 HETATM 60 C UNK 0 0.998 -3.607 -0.893 0.00 0.00 C+0 HETATM 61 O UNK 0 2.188 -3.498 -1.378 0.00 0.00 O+0 HETATM 62 C UNK 0 0.660 -2.469 -0.002 0.00 0.00 C+0 HETATM 63 C UNK 0 1.476 -2.618 1.232 0.00 0.00 C+0 HETATM 64 N UNK 0 0.816 -1.208 -0.704 0.00 0.00 N+0 HETATM 65 C UNK 0 1.897 -0.358 -0.872 0.00 0.00 C+0 HETATM 66 O UNK 0 2.421 -0.320 -2.073 0.00 0.00 O+0 HETATM 67 C UNK 0 2.613 0.551 0.043 0.00 0.00 C+0 HETATM 68 N UNK 0 3.771 -0.051 0.675 0.00 0.00 N+0 HETATM 69 C UNK 0 5.099 0.503 0.593 0.00 0.00 C+0 HETATM 70 O UNK 0 5.403 1.538 -0.001 0.00 0.00 O+0 HETATM 71 C UNK 0 6.162 -0.307 1.312 0.00 0.00 C+0 HETATM 72 C UNK 0 5.818 -0.441 2.772 0.00 0.00 C+0 HETATM 73 C UNK 0 6.858 -1.246 3.456 0.00 0.00 C+0 HETATM 74 C UNK 0 6.727 -2.638 3.526 0.00 0.00 C+0 HETATM 75 C UNK 0 7.651 -3.439 4.158 0.00 0.00 C+0 HETATM 76 C UNK 0 8.765 -2.898 4.759 0.00 0.00 C+0 HETATM 77 O UNK 0 9.700 -3.707 5.398 0.00 0.00 O+0 HETATM 78 C UNK 0 8.895 -1.524 4.691 0.00 0.00 C+0 HETATM 79 C UNK 0 7.972 -0.718 4.060 0.00 0.00 C+0 HETATM 80 N UNK 0 7.467 0.284 1.158 0.00 0.00 N+0 HETATM 81 C UNK 0 8.391 -0.133 0.161 0.00 0.00 C+0 HETATM 82 O UNK 0 7.999 -1.060 -0.628 0.00 0.00 O+0 HETATM 83 C UNK 0 9.732 0.418 -0.017 0.00 0.00 C+0 HETATM 84 C UNK 0 9.859 1.895 0.086 0.00 0.00 C+0 HETATM 85 C UNK 0 9.068 2.681 -0.902 0.00 0.00 C+0 HETATM 86 C UNK 0 9.319 4.137 -0.660 0.00 0.00 C+0 HETATM 87 N UNK 0 8.704 5.079 -1.508 0.00 0.00 N+0 HETATM 88 O UNK 0 10.057 4.523 0.268 0.00 0.00 O+0 HETATM 89 N UNK 0 10.315 -0.102 -1.237 0.00 0.00 N+0 HETATM 90 C UNK 0 11.334 -1.058 -1.270 0.00 0.00 C+0 HETATM 91 O UNK 0 11.806 -1.534 -0.216 0.00 0.00 O+0 HETATM 92 C UNK 0 11.846 -1.502 -2.601 0.00 0.00 C+0 HETATM 93 C UNK 0 10.771 -2.196 -3.408 0.00 0.00 C+0 HETATM 94 C UNK 0 11.625 -2.811 -4.520 0.00 0.00 C+0 HETATM 95 C UNK 0 12.948 -3.063 -3.849 0.00 0.00 C+0 HETATM 96 N UNK 0 12.873 -2.508 -2.505 0.00 0.00 N+0 HETATM 97 C UNK 0 1.724 1.304 1.011 0.00 0.00 C+0 HETATM 98 C UNK 0 0.763 2.221 0.341 0.00 0.00 C+0 HETATM 99 O UNK 0 0.566 1.804 -0.996 0.00 0.00 O+0 HETATM 100 C UNK 0 1.092 3.688 0.398 0.00 0.00 C+0 HETATM 101 O UNK 0 0.593 4.390 1.453 0.00 0.00 O+0 HETATM 102 C UNK 0 -0.252 5.407 1.660 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.071 6.042 2.787 0.00 0.00 O+0 HETATM 104 H UNK 0 1.605 8.580 -1.264 0.00 0.00 H+0 HETATM 105 H UNK 0 0.778 7.836 -2.644 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.121 8.976 -1.566 0.00 0.00 H+0 HETATM 107 H UNK 0 1.088 6.657 -0.143 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.073 6.122 -1.453 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.815 7.631 -0.427 0.00 0.00 H+0 HETATM 110 H UNK 0 0.287 8.052 1.763 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.139 9.156 0.457 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.401 8.828 1.636 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.670 5.276 0.024 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.602 7.238 1.984 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.286 3.405 2.440 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.050 4.705 1.846 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.802 3.547 0.555 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.827 7.080 1.504 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.034 8.929 -0.124 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.730 8.875 -3.063 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.263 6.246 -3.298 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.080 4.419 -1.700 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.126 3.333 1.207 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.204 1.859 -1.059 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.743 0.899 -2.332 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.153 1.189 1.545 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.701 -0.263 -0.895 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.352 1.837 0.264 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.112 0.854 1.529 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.740 -0.100 -0.065 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.951 0.880 -1.393 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.006 1.914 -0.472 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.131 2.126 1.133 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.699 3.592 -1.334 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.242 3.951 0.310 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.614 -1.434 0.909 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.620 -4.689 -0.225 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.493 -2.334 -2.143 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.103 -4.053 -2.396 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.954 -5.735 -2.366 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.360 -6.111 -2.839 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.614 -4.260 -3.784 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.125 -2.007 -2.314 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.806 -1.575 -1.874 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.567 -2.569 -0.832 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.637 -5.425 1.432 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.864 -6.257 1.926 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.925 -8.028 -0.475 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.275 -7.085 0.150 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.035 -6.336 -0.983 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.532 -7.844 2.261 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.273 -5.475 -1.531 0.00 0.00 H+0 HETATM 153 H UNK 0 0.558 -6.759 -0.939 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.322 -5.191 1.523 0.00 0.00 H+0 HETATM 155 H UNK 0 1.305 -5.649 0.990 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.821 -7.808 1.117 0.00 0.00 H+0 HETATM 157 H UNK 0 0.931 -7.928 0.910 0.00 0.00 H+0 HETATM 158 H UNK 0 0.349 -8.726 4.484 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.063 -4.775 -2.315 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.416 -2.520 0.321 0.00 0.00 H+0 HETATM 161 H UNK 0 0.977 -3.347 1.915 0.00 0.00 H+0 HETATM 162 H UNK 0 2.449 -3.069 0.979 0.00 0.00 H+0 HETATM 163 H UNK 0 1.580 -1.680 1.830 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.091 -0.903 -1.207 0.00 0.00 H+0 HETATM 165 H UNK 0 3.074 1.413 -0.566 0.00 0.00 H+0 HETATM 166 H UNK 0 3.710 -0.934 1.230 0.00 0.00 H+0 HETATM 167 H UNK 0 6.192 -1.304 0.807 0.00 0.00 H+0 HETATM 168 H UNK 0 4.814 -0.893 2.902 0.00 0.00 H+0 HETATM 169 H UNK 0 5.852 0.568 3.270 0.00 0.00 H+0 HETATM 170 H UNK 0 5.833 -3.049 3.037 0.00 0.00 H+0 HETATM 171 H UNK 0 7.531 -4.511 4.204 0.00 0.00 H+0 HETATM 172 H UNK 0 10.482 -4.093 4.892 0.00 0.00 H+0 HETATM 173 H UNK 0 9.787 -1.089 5.167 0.00 0.00 H+0 HETATM 174 H UNK 0 8.115 0.363 4.039 0.00 0.00 H+0 HETATM 175 H UNK 0 7.801 1.057 1.781 0.00 0.00 H+0 HETATM 176 H UNK 0 10.362 -0.014 0.822 0.00 0.00 H+0 HETATM 177 H UNK 0 9.618 2.245 1.115 0.00 0.00 H+0 HETATM 178 H UNK 0 10.949 2.139 -0.046 0.00 0.00 H+0 HETATM 179 H UNK 0 7.980 2.527 -0.764 0.00 0.00 H+0 HETATM 180 H UNK 0 9.391 2.466 -1.948 0.00 0.00 H+0 HETATM 181 H UNK 0 9.103 5.382 -2.425 0.00 0.00 H+0 HETATM 182 H UNK 0 7.802 5.503 -1.218 0.00 0.00 H+0 HETATM 183 H UNK 0 9.944 0.268 -2.170 0.00 0.00 H+0 HETATM 184 H UNK 0 12.205 -0.630 -3.189 0.00 0.00 H+0 HETATM 185 H UNK 0 10.310 -3.015 -2.835 0.00 0.00 H+0 HETATM 186 H UNK 0 10.034 -1.497 -3.816 0.00 0.00 H+0 HETATM 187 H UNK 0 11.168 -3.707 -4.959 0.00 0.00 H+0 HETATM 188 H UNK 0 11.789 -2.026 -5.304 0.00 0.00 H+0 HETATM 189 H UNK 0 13.175 -4.160 -3.807 0.00 0.00 H+0 HETATM 190 H UNK 0 13.797 -2.574 -4.353 0.00 0.00 H+0 HETATM 191 H UNK 0 13.792 -2.128 -2.172 0.00 0.00 H+0 HETATM 192 H UNK 0 1.132 0.551 1.565 0.00 0.00 H+0 HETATM 193 H UNK 0 2.388 1.873 1.715 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.232 2.092 0.812 0.00 0.00 H+0 HETATM 195 H UNK 0 0.444 2.584 -1.597 0.00 0.00 H+0 HETATM 196 H UNK 0 2.193 3.872 0.359 0.00 0.00 H+0 HETATM 197 H UNK 0 0.718 4.115 -0.560 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 1 3 107 108 CONECT 3 2 4 5 109 CONECT 4 3 110 111 112 CONECT 5 3 6 102 113 CONECT 6 5 7 114 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 115 CONECT 10 9 11 116 117 CONECT 11 10 12 17 CONECT 12 11 13 118 CONECT 13 12 14 119 CONECT 14 13 15 16 CONECT 15 14 120 CONECT 16 14 17 121 CONECT 17 16 11 122 CONECT 18 9 19 123 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 124 CONECT 22 21 125 CONECT 23 21 24 126 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 127 CONECT 27 26 28 128 129 CONECT 28 27 29 130 131 CONECT 29 28 30 132 133 CONECT 30 29 134 135 CONECT 31 26 32 136 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 43 137 CONECT 35 34 36 138 139 CONECT 36 35 37 42 CONECT 37 36 38 140 CONECT 38 37 39 141 CONECT 39 38 40 41 CONECT 40 39 142 CONECT 41 39 42 143 CONECT 42 41 36 144 CONECT 43 34 44 145 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 146 CONECT 47 46 48 49 147 CONECT 48 47 148 149 150 CONECT 49 47 151 CONECT 50 46 51 152 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 153 CONECT 54 53 55 154 155 CONECT 55 54 56 156 157 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 158 CONECT 59 53 60 159 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 64 160 CONECT 63 62 161 162 163 CONECT 64 62 65 164 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 97 165 CONECT 68 67 69 166 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 80 167 CONECT 72 71 73 168 169 CONECT 73 72 74 79 CONECT 74 73 75 170 CONECT 75 74 76 171 CONECT 76 75 77 78 CONECT 77 76 172 CONECT 78 76 79 173 CONECT 79 78 73 174 CONECT 80 71 81 175 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 89 176 CONECT 84 83 85 177 178 CONECT 85 84 86 179 180 CONECT 86 85 87 88 CONECT 87 86 181 182 CONECT 88 86 CONECT 89 83 90 183 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 96 184 CONECT 93 92 94 185 186 CONECT 94 93 95 187 188 CONECT 95 94 96 189 190 CONECT 96 95 92 191 CONECT 97 67 98 192 193 CONECT 98 97 99 100 194 CONECT 99 98 195 CONECT 100 98 101 196 197 CONECT 101 100 102 CONECT 102 101 103 5 CONECT 103 102 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 2 CONECT 108 2 CONECT 109 3 CONECT 110 4 CONECT 111 4 CONECT 112 4 CONECT 113 5 CONECT 114 6 CONECT 115 9 CONECT 116 10 CONECT 117 10 CONECT 118 12 CONECT 119 13 CONECT 120 15 CONECT 121 16 CONECT 122 17 CONECT 123 18 CONECT 124 21 CONECT 125 22 CONECT 126 23 CONECT 127 26 CONECT 128 27 CONECT 129 27 CONECT 130 28 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 30 CONECT 136 31 CONECT 137 34 CONECT 138 35 CONECT 139 35 CONECT 140 37 CONECT 141 38 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 43 CONECT 146 46 CONECT 147 47 CONECT 148 48 CONECT 149 48 CONECT 150 48 CONECT 151 49 CONECT 152 50 CONECT 153 53 CONECT 154 54 CONECT 155 54 CONECT 156 55 CONECT 157 55 CONECT 158 58 CONECT 159 59 CONECT 160 62 CONECT 161 63 CONECT 162 63 CONECT 163 63 CONECT 164 64 CONECT 165 67 CONECT 166 68 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 74 CONECT 171 75 CONECT 172 77 CONECT 173 78 CONECT 174 79 CONECT 175 80 CONECT 176 83 CONECT 177 84 CONECT 178 84 CONECT 179 85 CONECT 180 85 CONECT 181 87 CONECT 182 87 CONECT 183 89 CONECT 184 92 CONECT 185 93 CONECT 186 93 CONECT 187 94 CONECT 188 94 CONECT 189 95 CONECT 190 95 CONECT 191 96 CONECT 192 97 CONECT 193 97 CONECT 194 98 CONECT 195 99 CONECT 196 100 CONECT 197 100 MASTER 0 0 0 0 0 0 0 0 197 0 402 0 END SMILES for NP0006050 (Maltacine D1a)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006050 (Maltacine D1a)InChI=1S/C67H94N14O22/c1-5-33(2)53-67(102)103-32-42(86)31-50(76-62(97)47(28-36-10-16-39(83)17-11-36)75-57(92)45(22-24-51(69)87)74-56(91)43-9-7-27-70-43)60(95)71-34(3)55(90)72-46(23-25-52(88)89)58(93)80-54(35(4)82)64(99)77-48(29-37-12-18-40(84)19-13-37)61(96)73-44(8-6-26-68)59(94)81-66(101)65(100)78-49(63(98)79-53)30-38-14-20-41(85)21-15-38/h10-21,33-35,42-50,53-54,66,70,82-86,101H,5-9,22-32,68H2,1-4H3,(H2,69,87)(H,71,95)(H,72,90)(H,73,96)(H,74,91)(H,75,92)(H,76,97)(H,77,99)(H,78,100)(H,79,98)(H,80,93)(H,81,94)(H,88,89)/t33-,34+,35+,42-,43-,44-,45-,46-,47-,48+,49+,50+,53-,54+,66+/m0/s1 3D Structure for NP0006050 (Maltacine D1a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H94N14O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1447.5650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1446.66671 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9R,12S,15R,18R,21S,24R,27R,29S)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-9,29-dihydroxy-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9R,12S,15R,18R,21S,24R,27R,29S)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-9,29-dihydroxy-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(O)NC(=O)C(CCCN)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)COC1=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H94N14O22/c1-5-33(2)53-67(102)103-32-42(86)31-50(76-62(97)47(28-36-10-16-39(83)17-11-36)75-57(92)45(22-24-51(69)87)74-56(91)43-9-7-27-70-43)60(95)71-34(3)55(90)72-46(23-25-52(88)89)58(93)80-54(35(4)82)64(99)77-48(29-37-12-18-40(84)19-13-37)61(96)73-44(8-6-26-68)59(94)81-66(101)65(100)78-49(63(98)79-53)30-38-14-20-41(85)21-15-38/h10-21,33-35,42-50,53-54,66,70,82-86,101H,5-9,22-32,68H2,1-4H3,(H2,69,87)(H,71,95)(H,72,90)(H,73,96)(H,74,91)(H,75,92)(H,76,97)(H,77,99)(H,78,100)(H,79,98)(H,80,93)(H,81,94)(H,88,89)/t33?,34?,35?,42?,43-,44?,45?,46?,47?,48?,49?,50?,53?,54?,66?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NVQSOBYWDGPCAF-LMMNZZMASA-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 | NPA002451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583777 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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