Showing NP-Card for Helvecardin A (NP0009060)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:31:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Helvecardin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Helvecardin A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Helvecardin A is found in Pseudonocardia, Pseudonocardia compacta and Pseudonocardia compacta subsp. helvetica. It was first documented in 1991 (PMID: 2026551). Based on a literature review very few articles have been published on Helvecardin A (PMID: 2026550). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009060 (Helvecardin A)
Mrv1652307012120303D
240254 0 0 0 0 999 V2000
6.6958 -2.1146 -4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 -2.4499 -3.0800 N 0 0 1 0 0 0 0 0 0 0 0 0
7.9159 -1.1657 -2.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6802 -0.6911 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -1.4928 -1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 0.6952 -1.7636 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.1877 -1.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9320 0.7516 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 1.6058 -2.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.3311 -1.8478 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -0.7213 -1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2715 -1.9130 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -1.6417 -3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -2.6418 -4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -3.8921 -3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6346 -4.1717 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -5.7987 -1.4947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -3.1461 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -0.9763 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.5825 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009060 (Helvecardin A)
RDKit 3D
240254 0 0 0 0 0 0 0 0999 V2000
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137240 1 0
M END
3D SDF for NP0009060 (Helvecardin A)
Mrv1652307012120303D
240254 0 0 0 0 999 V2000
6.6958 -2.1146 -4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 -2.4499 -3.0800 N 0 0 1 0 0 0 0 0 0 0 0 0
7.9159 -1.1657 -2.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6802 -0.6911 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -1.4928 -1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 0.6952 -1.7636 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.1877 -1.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9320 0.7516 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 1.6058 -2.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.3311 -1.8478 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -0.7213 -1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2715 -1.9130 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -1.6417 -3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2341 -3.8921 -3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9618 -0.5825 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1057 -0.0577 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 2.2412 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3911 6.5800 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2046 3.4908 1.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 3.4110 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 3.6222 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 3.4685 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 3.1093 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 2.9104 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 3.0666 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1848 2.7050 -0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.7244 7.8595 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9880 7.9759 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5238 6.5193 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2727 5.1095 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1247 6.4719 -4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7993 4.3296 -4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2655 2.3479 -3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8902 2.7849 -3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 4.4799 -4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2416 -3.3066 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9483 -3.7721 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5200 -4.0572 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5981 -2.3752 5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3303 -0.3321 4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2801 -0.9253 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5513 -0.5847 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0950 -2.7540 3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7144 -4.4085 5.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1307 -5.0775 3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0258 -5.9599 4.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5763 -4.7703 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9233 -2.7024 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7561 -4.3902 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4407 -3.6703 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8439 -0.0972 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1010 0.3919 -1.7745 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
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
11 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
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 2 0 0 0 0
28 30 1 0 0 0 0
30 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
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 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
60 61 1 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
54 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
68 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
75 76 1 0 0 0 0
76 77 2 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
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 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
95 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
77100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
104107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
3120 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
123136 1 0 0 0 0
136137 2 0 0 0 0
107 7 1 0 0 0 0
118109 1 0 0 0 0
137120 1 0 0 0 0
19 12 1 0 0 0 0
75 23 1 0 0 0 0
89 80 1 0 0 0 0
99 91 1 0 0 0 0
106101 1 0 0 0 0
133125 1 0 0 0 0
49 27 1 0 0 0 0
64 56 1 0 0 0 0
71 65 1 0 0 0 0
78 73 2 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1138 1 0 0 0 0
1139 1 0 0 0 0
1140 1 0 0 0 0
2141 1 0 0 0 0
3142 1 6 0 0 0
6143 1 0 0 0 0
7144 1 1 0 0 0
10145 1 0 0 0 0
11146 1 1 0 0 0
13147 1 0 0 0 0
14148 1 0 0 0 0
16149 1 0 0 0 0
19150 1 0 0 0 0
22151 1 0 0 0 0
23152 1 6 0 0 0
26153 1 0 0 0 0
27154 1 1 0 0 0
30155 1 0 0 0 0
31156 1 1 0 0 0
34157 1 0 0 0 0
35158 1 1 0 0 0
38159 1 0 0 0 0
40160 1 0 0 0 0
42161 1 0 0 0 0
43162 1 0 0 0 0
45163 1 0 0 0 0
48164 1 0 0 0 0
50165 1 0 0 0 0
51166 1 0 0 0 0
53167 1 0 0 0 0
54168 1 1 0 0 0
56169 1 1 0 0 0
57170 1 0 0 0 0
57171 1 0 0 0 0
58172 1 1 0 0 0
59173 1 0 0 0 0
59174 1 0 0 0 0
60175 1 1 0 0 0
61176 1 0 0 0 0
62177 1 1 0 0 0
63178 1 0 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
66181 1 0 0 0 0
67182 1 0 0 0 0
71183 1 0 0 0 0
74184 1 0 0 0 0
76185 1 0 0 0 0
80186 1 1 0 0 0
82187 1 6 0 0 0
83188 1 0 0 0 0
83189 1 0 0 0 0
84190 1 0 0 0 0
85191 1 1 0 0 0
86192 1 0 0 0 0
87193 1 1 0 0 0
88194 1 0 0 0 0
89195 1 1 0 0 0
91196 1 6 0 0 0
92197 1 0 0 0 0
92198 1 0 0 0 0
93199 1 1 0 0 0
94200 1 0 0 0 0
94201 1 0 0 0 0
95202 1 1 0 0 0
96203 1 0 0 0 0
97204 1 1 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
98207 1 0 0 0 0
102208 1 0 0 0 0
103209 1 0 0 0 0
105210 1 0 0 0 0
106211 1 0 0 0 0
107212 1 1 0 0 0
109213 1 1 0 0 0
111214 1 6 0 0 0
112215 1 0 0 0 0
112216 1 0 0 0 0
113217 1 0 0 0 0
114218 1 1 0 0 0
115219 1 0 0 0 0
116220 1 6 0 0 0
117221 1 0 0 0 0
118222 1 6 0 0 0
119223 1 0 0 0 0
121224 1 0 0 0 0
122225 1 0 0 0 0
125226 1 6 0 0 0
127227 1 1 0 0 0
128228 1 0 0 0 0
128229 1 0 0 0 0
128230 1 0 0 0 0
129231 1 6 0 0 0
130232 1 0 0 0 0
131233 1 1 0 0 0
132234 1 0 0 0 0
133235 1 6 0 0 0
135236 1 0 0 0 0
135237 1 0 0 0 0
135238 1 0 0 0 0
136239 1 0 0 0 0
137240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009060
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])C([H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])C([H])=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33-,47-,48-,55+,56-,57+,58-,60-,61-,62+,63-,64+,65+,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76+,77-,79+,80-,88+,89+,90-/m1/s1
> <INCHI_KEY>
ZVRVZYXIMVTOQM-OAWIYRIWSA-N
> <FORMULA>
C90H103Cl2N9O36
> <MOLECULAR_WEIGHT>
1957.74
> <EXACT_MASS>
1955.5882761
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
196.3511061567215
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18S,19S,22S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4R,5S,6R)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
-5.614900609860329
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.960155107196398
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777135467560494
> <JCHEM_PKA_STRONGEST_BASIC>
9.935831942109626
> <JCHEM_POLAR_SURFACE_AREA>
699.4100000000004
> <JCHEM_REFRACTIVITY>
462.9104999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18S,19S,22S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4R,5S,6R)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009060 (Helvecardin A)
RDKit 3D
240254 0 0 0 0 0 0 0 0999 V2000
6.6958 -2.1146 -4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 -2.4499 -3.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9159 -1.1657 -2.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6802 -0.6911 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -1.4928 -1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 0.6952 -1.7636 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.1877 -1.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9320 0.7516 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 1.6058 -2.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.3311 -1.8478 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -0.7213 -1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2715 -1.9130 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -1.6417 -3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -2.6418 -4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -3.8921 -3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -4.9020 -4.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -4.1717 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -5.7987 -1.4947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -3.1461 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -0.9763 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.5825 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -1.5957 1.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 -1.3826 1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1968 -2.6129 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -3.1505 2.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 -3.3331 1.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -3.2826 1.5265 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5620 -3.0724 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 -2.4826 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8846 -3.4019 -0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1726 -3.0713 0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1432 -4.1452 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0770 -3.6756 1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2301 -5.4764 0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 -6.5983 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5180 -7.5259 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2976 -7.2604 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7802 -8.6992 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6421 -7.3710 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7406 -8.1753 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 -8.9674 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0940 -9.7784 2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0754 -8.9285 3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -8.1052 3.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0685 -8.0644 4.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6929 -7.3112 2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -6.4779 2.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -5.1346 2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -4.6237 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -5.4584 2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 -6.8038 2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 -7.3152 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4437 -8.6731 3.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9357 -1.9367 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3182 -2.1448 -1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6478 -2.1871 -1.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0966 -1.0350 -2.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5836 -0.9236 -2.5077 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2514 -0.2333 -3.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2016 -2.2828 -2.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4589 -2.3431 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3410 -3.4178 -2.7480 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5482 -3.5917 -4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0063 -3.3382 -2.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 -0.6885 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 -0.3055 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1809 0.7079 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 1.2987 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 0.9570 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4794 1.6176 3.1716 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 -0.0577 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 2.2412 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 1.6685 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 0.3949 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 -0.0106 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 1.0121 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 2.3213 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 2.6863 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 3.9842 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 5.1153 0.7636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9696 4.8132 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 5.9541 -1.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9166 7.0057 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 6.5800 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 6.5504 -1.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5840 6.3112 -2.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009060 (Helvecardin A)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 6.696 -2.115 -4.120 0.00 0.00 C+0 HETATM 2 N UNK 0 7.697 -2.450 -3.080 0.00 0.00 N+0 HETATM 3 C UNK 0 7.916 -1.166 -2.384 0.00 0.00 C+0 HETATM 4 C UNK 0 6.680 -0.691 -1.726 0.00 0.00 C+0 HETATM 5 O UNK 0 5.934 -1.493 -1.114 0.00 0.00 O+0 HETATM 6 N UNK 0 6.286 0.695 -1.764 0.00 0.00 N+0 HETATM 7 C UNK 0 5.101 1.188 -1.136 0.00 0.00 C+0 HETATM 8 C UNK 0 3.932 0.752 -1.986 0.00 0.00 C+0 HETATM 9 O UNK 0 3.827 1.606 -2.963 0.00 0.00 O+0 HETATM 10 N UNK 0 3.075 -0.331 -1.848 0.00 0.00 N+0 HETATM 11 C UNK 0 1.892 -0.721 -1.174 0.00 0.00 C+0 HETATM 12 C UNK 0 1.272 -1.913 -1.912 0.00 0.00 C+0 HETATM 13 C UNK 0 0.868 -1.642 -3.202 0.00 0.00 C+0 HETATM 14 C UNK 0 0.333 -2.642 -4.004 0.00 0.00 C+0 HETATM 15 C UNK 0 0.234 -3.892 -3.441 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.301 -4.902 -4.236 0.00 0.00 O+0 HETATM 17 C UNK 0 0.635 -4.172 -2.156 0.00 0.00 C+0 HETATM 18 Cl UNK 0 0.480 -5.799 -1.495 0.00 0.00 Cl+0 HETATM 19 C UNK 0 1.159 -3.146 -1.401 0.00 0.00 C+0 HETATM 20 C UNK 0 1.894 -0.976 0.267 0.00 0.00 C+0 HETATM 21 O UNK 0 2.962 -0.583 0.886 0.00 0.00 O+0 HETATM 22 N UNK 0 0.869 -1.596 1.040 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.550 -1.383 1.034 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.197 -2.613 1.482 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.474 -3.151 2.450 0.00 0.00 O+0 HETATM 26 N UNK 0 -2.340 -3.333 1.153 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.772 -3.283 1.527 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.562 -3.072 0.270 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.876 -2.483 -0.656 0.00 0.00 O+0 HETATM 30 N UNK 0 -5.885 -3.402 -0.071 0.00 0.00 N+0 HETATM 31 C UNK 0 -7.173 -3.071 0.376 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.143 -4.145 0.707 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.077 -3.676 1.521 0.00 0.00 O+0 HETATM 34 N UNK 0 -8.230 -5.476 0.322 0.00 0.00 N+0 HETATM 35 C UNK 0 -7.383 -6.598 0.488 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.518 -7.526 -0.677 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.298 -7.260 -1.615 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.780 -8.699 -0.737 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.642 -7.371 1.738 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.741 -8.175 1.794 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.966 -8.967 2.914 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.094 -9.778 2.950 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.075 -8.928 3.952 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.950 -8.105 3.903 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.069 -8.064 4.967 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.693 -7.311 2.816 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.455 -6.478 2.748 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.376 -5.135 2.435 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.119 -4.624 2.160 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.013 -5.458 2.236 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.066 -6.804 2.565 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.310 -7.315 2.820 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.444 -8.673 3.147 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.936 -1.937 -0.319 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.318 -2.145 -1.598 0.00 0.00 O+0 HETATM 56 C UNK 0 -9.648 -2.187 -1.871 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.097 -1.035 -2.766 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.584 -0.924 -2.508 0.00 0.00 C+0 HETATM 59 N UNK 0 -12.251 -0.233 -3.580 0.00 0.00 N+0 HETATM 60 C UNK 0 -12.202 -2.283 -2.318 0.00 0.00 C+0 HETATM 61 O UNK 0 -13.459 -2.343 -2.905 0.00 0.00 O+0 HETATM 62 C UNK 0 -11.341 -3.418 -2.748 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.548 -3.592 -4.247 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.006 -3.338 -2.519 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.088 -0.689 -0.029 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.130 -0.306 -0.939 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.181 0.708 -0.588 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.202 1.299 0.632 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.132 0.957 1.516 0.00 0.00 C+0 HETATM 70 Cl UNK 0 -6.479 1.618 3.172 0.00 0.00 Cl+0 HETATM 71 C UNK 0 -7.106 -0.058 1.197 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.145 2.241 0.898 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.836 1.669 1.136 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.392 0.395 1.097 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.049 -0.011 1.352 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.191 1.012 1.672 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.616 2.321 1.704 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.924 2.686 1.451 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.373 3.984 1.494 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.327 5.115 0.764 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.970 4.813 -0.591 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.837 5.954 -1.336 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.917 7.006 -0.843 0.00 0.00 C+0 HETATM 84 O UNK 0 0.391 6.580 -0.733 0.00 0.00 O+0 HETATM 85 C UNK 0 -3.221 6.550 -1.670 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.584 6.311 -2.976 0.00 0.00 O+0 HETATM 87 C UNK 0 -4.177 5.802 -0.762 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.149 4.477 -1.170 0.00 0.00 O+0 HETATM 89 C UNK 0 -3.552 5.918 0.662 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.558 5.588 1.568 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.019 6.750 2.152 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.934 6.817 3.635 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.596 8.094 4.094 0.00 0.00 C+0 HETATM 94 N UNK 0 -4.599 8.840 4.860 0.00 0.00 N+0 HETATM 95 C UNK 0 -6.034 9.003 2.984 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.991 9.833 2.525 0.00 0.00 O+0 HETATM 97 C UNK 0 -6.700 8.275 1.849 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.333 8.980 0.559 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.371 6.928 1.813 0.00 0.00 O+0 HETATM 100 O UNK 0 0.205 3.491 1.957 0.00 0.00 O+0 HETATM 101 C UNK 0 1.500 3.411 1.201 0.00 0.00 C+0 HETATM 102 C UNK 0 1.558 3.622 -0.103 0.00 0.00 C+0 HETATM 103 C UNK 0 2.809 3.469 -0.809 0.00 0.00 C+0 HETATM 104 C UNK 0 3.931 3.109 -0.134 0.00 0.00 C+0 HETATM 105 C UNK 0 3.868 2.910 1.223 0.00 0.00 C+0 HETATM 106 C UNK 0 2.624 3.067 1.898 0.00 0.00 C+0 HETATM 107 C UNK 0 5.185 2.705 -0.944 0.00 0.00 C+0 HETATM 108 O UNK 0 5.417 3.420 -2.066 0.00 0.00 O+0 HETATM 109 C UNK 0 6.611 4.026 -2.272 0.00 0.00 C+0 HETATM 110 O UNK 0 6.479 5.442 -2.033 0.00 0.00 O+0 HETATM 111 C UNK 0 7.479 6.138 -2.651 0.00 0.00 C+0 HETATM 112 C UNK 0 7.858 7.319 -1.743 0.00 0.00 C+0 HETATM 113 O UNK 0 8.288 6.794 -0.527 0.00 0.00 O+0 HETATM 114 C UNK 0 8.758 5.361 -2.874 0.00 0.00 C+0 HETATM 115 O UNK 0 9.621 6.220 -3.586 0.00 0.00 O+0 HETATM 116 C UNK 0 8.563 4.139 -3.715 0.00 0.00 C+0 HETATM 117 O UNK 0 9.266 3.042 -3.256 0.00 0.00 O+0 HETATM 118 C UNK 0 7.085 3.816 -3.674 0.00 0.00 C+0 HETATM 119 O UNK 0 6.383 4.631 -4.585 0.00 0.00 O+0 HETATM 120 C UNK 0 9.000 -1.440 -1.403 0.00 0.00 C+0 HETATM 121 C UNK 0 9.022 -2.579 -0.649 0.00 0.00 C+0 HETATM 122 C UNK 0 10.023 -2.840 0.269 0.00 0.00 C+0 HETATM 123 C UNK 0 11.049 -1.970 0.472 0.00 0.00 C+0 HETATM 124 O UNK 0 12.070 -2.153 1.353 0.00 0.00 O+0 HETATM 125 C UNK 0 12.240 -3.270 2.149 0.00 0.00 C+0 HETATM 126 O UNK 0 11.941 -2.989 3.488 0.00 0.00 O+0 HETATM 127 C UNK 0 12.968 -2.429 4.200 0.00 0.00 C+0 HETATM 128 C UNK 0 13.301 -1.014 3.798 0.00 0.00 C+0 HETATM 129 C UNK 0 14.211 -3.292 4.264 0.00 0.00 C+0 HETATM 130 O UNK 0 14.467 -3.788 5.538 0.00 0.00 O+0 HETATM 131 C UNK 0 14.004 -4.471 3.335 0.00 0.00 C+0 HETATM 132 O UNK 0 15.110 -5.287 3.304 0.00 0.00 O+0 HETATM 133 C UNK 0 13.611 -3.906 1.996 0.00 0.00 C+0 HETATM 134 O UNK 0 14.569 -3.037 1.524 0.00 0.00 O+0 HETATM 135 C UNK 0 15.172 -3.473 0.347 0.00 0.00 C+0 HETATM 136 C UNK 0 11.032 -0.799 -0.299 0.00 0.00 C+0 HETATM 137 C UNK 0 10.029 -0.541 -1.216 0.00 0.00 C+0 HETATM 138 H UNK 0 6.356 -2.998 -4.659 0.00 0.00 H+0 HETATM 139 H UNK 0 5.881 -1.584 -3.551 0.00 0.00 H+0 HETATM 140 H UNK 0 7.170 -1.327 -4.747 0.00 0.00 H+0 HETATM 141 H UNK 0 7.269 -3.158 -2.475 0.00 0.00 H+0 HETATM 142 H UNK 0 8.265 -0.397 -3.074 0.00 0.00 H+0 HETATM 143 H UNK 0 6.922 1.327 -2.263 0.00 0.00 H+0 HETATM 144 H UNK 0 5.046 0.671 -0.150 0.00 0.00 H+0 HETATM 145 H UNK 0 3.402 -1.185 -2.511 0.00 0.00 H+0 HETATM 146 H UNK 0 1.034 0.032 -1.294 0.00 0.00 H+0 HETATM 147 H UNK 0 0.949 -0.657 -3.643 0.00 0.00 H+0 HETATM 148 H UNK 0 0.021 -2.415 -5.011 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.607 -4.766 -5.168 0.00 0.00 H+0 HETATM 150 H UNK 0 1.479 -3.357 -0.396 0.00 0.00 H+0 HETATM 151 H UNK 0 1.221 -2.324 1.742 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.674 -1.516 -0.131 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.322 -4.198 0.459 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.945 -2.432 2.174 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.938 -4.104 -0.925 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.989 -2.580 1.418 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.153 -5.708 -0.220 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.293 -6.323 0.524 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.166 -8.816 -1.560 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.449 -8.190 0.950 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.987 -9.431 3.336 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.249 -9.548 4.831 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.293 -7.508 5.151 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.285 -4.445 2.576 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.982 -5.138 2.054 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.192 -7.427 2.623 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.602 -9.216 3.191 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.932 -1.927 0.183 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.287 -2.101 -0.948 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.964 -1.364 -3.807 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.627 -0.087 -2.553 0.00 0.00 H+0 HETATM 172 H UNK 0 -11.690 -0.284 -1.592 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.277 0.810 -3.432 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.199 -0.626 -3.767 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.363 -2.411 -1.212 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.995 -3.106 -2.628 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.711 -4.378 -2.272 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.589 -3.614 -4.806 0.00 0.00 H+0 HETATM 179 H UNK 0 -12.201 -4.462 -4.446 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.112 -2.718 -4.687 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.869 -0.606 -1.983 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.537 0.903 -1.496 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.757 -0.125 2.099 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.202 -0.379 0.911 0.00 0.00 H+0 HETATM 185 H UNK 0 0.874 0.821 2.118 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.403 5.696 1.068 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.435 5.622 -2.333 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.938 7.848 -1.581 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.173 7.476 0.126 0.00 0.00 H+0 HETATM 190 H UNK 0 0.692 6.412 0.181 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.204 7.625 -1.484 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.812 6.184 -3.597 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.180 6.245 -0.785 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.928 4.189 -1.677 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.365 6.990 0.747 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.503 7.672 1.772 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.844 6.795 3.905 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.467 5.938 4.068 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.422 7.897 4.819 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.945 9.367 4.221 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.993 8.180 5.407 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.784 9.705 3.410 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.360 10.625 2.053 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.797 8.352 1.963 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.611 8.366 -0.331 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.931 9.908 0.503 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.265 9.284 0.530 0.00 0.00 H+0 HETATM 208 H UNK 0 0.742 3.955 -0.844 0.00 0.00 H+0 HETATM 209 H UNK 0 2.586 3.709 -1.899 0.00 0.00 H+0 HETATM 210 H UNK 0 4.614 2.652 2.013 0.00 0.00 H+0 HETATM 211 H UNK 0 2.753 2.885 2.987 0.00 0.00 H+0 HETATM 212 H UNK 0 6.144 2.794 -0.396 0.00 0.00 H+0 HETATM 213 H UNK 0 7.402 3.767 -1.549 0.00 0.00 H+0 HETATM 214 H UNK 0 7.137 6.609 -3.598 0.00 0.00 H+0 HETATM 215 H UNK 0 8.724 7.859 -2.189 0.00 0.00 H+0 HETATM 216 H UNK 0 6.988 7.976 -1.567 0.00 0.00 H+0 HETATM 217 H UNK 0 7.524 6.519 0.053 0.00 0.00 H+0 HETATM 218 H UNK 0 9.273 5.109 -1.941 0.00 0.00 H+0 HETATM 219 H UNK 0 9.125 6.472 -4.403 0.00 0.00 H+0 HETATM 220 H UNK 0 8.799 4.330 -4.795 0.00 0.00 H+0 HETATM 221 H UNK 0 9.265 2.348 -3.989 0.00 0.00 H+0 HETATM 222 H UNK 0 6.890 2.785 -3.988 0.00 0.00 H+0 HETATM 223 H UNK 0 5.415 4.480 -4.368 0.00 0.00 H+0 HETATM 224 H UNK 0 8.242 -3.307 -0.760 0.00 0.00 H+0 HETATM 225 H UNK 0 9.948 -3.772 0.808 0.00 0.00 H+0 HETATM 226 H UNK 0 11.520 -4.057 1.861 0.00 0.00 H+0 HETATM 227 H UNK 0 12.598 -2.375 5.269 0.00 0.00 H+0 HETATM 228 H UNK 0 13.330 -0.332 4.681 0.00 0.00 H+0 HETATM 229 H UNK 0 14.280 -0.925 3.307 0.00 0.00 H+0 HETATM 230 H UNK 0 12.551 -0.585 3.104 0.00 0.00 H+0 HETATM 231 H UNK 0 15.095 -2.754 3.917 0.00 0.00 H+0 HETATM 232 H UNK 0 13.714 -4.409 5.752 0.00 0.00 H+0 HETATM 233 H UNK 0 13.131 -5.077 3.699 0.00 0.00 H+0 HETATM 234 H UNK 0 15.026 -5.960 4.037 0.00 0.00 H+0 HETATM 235 H UNK 0 13.576 -4.770 1.275 0.00 0.00 H+0 HETATM 236 H UNK 0 15.923 -2.702 0.061 0.00 0.00 H+0 HETATM 237 H UNK 0 15.756 -4.390 0.613 0.00 0.00 H+0 HETATM 238 H UNK 0 14.441 -3.670 -0.464 0.00 0.00 H+0 HETATM 239 H UNK 0 11.844 -0.097 -0.143 0.00 0.00 H+0 HETATM 240 H UNK 0 10.101 0.392 -1.775 0.00 0.00 H+0 CONECT 1 2 138 139 140 CONECT 2 1 3 141 CONECT 3 2 4 120 142 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 143 CONECT 7 6 8 107 144 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 145 CONECT 11 10 12 20 146 CONECT 12 11 13 19 CONECT 13 12 14 147 CONECT 14 13 15 148 CONECT 15 14 16 17 CONECT 16 15 149 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 12 150 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 151 CONECT 23 22 24 75 152 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 153 CONECT 27 26 28 49 154 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 155 CONECT 31 30 32 54 156 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 157 CONECT 35 34 36 39 158 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 159 CONECT 39 35 40 46 CONECT 40 39 41 160 CONECT 41 40 42 43 CONECT 42 41 161 CONECT 43 41 44 162 CONECT 44 43 45 46 CONECT 45 44 163 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 164 CONECT 49 48 50 27 CONECT 50 49 51 165 CONECT 51 50 52 166 CONECT 52 51 53 47 CONECT 53 52 167 CONECT 54 31 55 65 168 CONECT 55 54 56 CONECT 56 55 57 64 169 CONECT 57 56 58 170 171 CONECT 58 57 59 60 172 CONECT 59 58 173 174 CONECT 60 58 61 62 175 CONECT 61 60 176 CONECT 62 60 63 64 177 CONECT 63 62 178 179 180 CONECT 64 62 56 CONECT 65 54 66 71 CONECT 66 65 67 181 CONECT 67 66 68 182 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 183 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 184 CONECT 75 74 76 23 CONECT 76 75 77 185 CONECT 77 76 78 100 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 186 CONECT 81 80 82 CONECT 82 81 83 85 187 CONECT 83 82 84 188 189 CONECT 84 83 190 CONECT 85 82 86 87 191 CONECT 86 85 192 CONECT 87 85 88 89 193 CONECT 88 87 194 CONECT 89 87 90 80 195 CONECT 90 89 91 CONECT 91 90 92 99 196 CONECT 92 91 93 197 198 CONECT 93 92 94 95 199 CONECT 94 93 200 201 CONECT 95 93 96 97 202 CONECT 96 95 203 CONECT 97 95 98 99 204 CONECT 98 97 205 206 207 CONECT 99 97 91 CONECT 100 77 101 CONECT 101 100 102 106 CONECT 102 101 103 208 CONECT 103 102 104 209 CONECT 104 103 105 107 CONECT 105 104 106 210 CONECT 106 105 101 211 CONECT 107 104 108 7 212 CONECT 108 107 109 CONECT 109 108 110 118 213 CONECT 110 109 111 CONECT 111 110 112 114 214 CONECT 112 111 113 215 216 CONECT 113 112 217 CONECT 114 111 115 116 218 CONECT 115 114 219 CONECT 116 114 117 118 220 CONECT 117 116 221 CONECT 118 116 119 109 222 CONECT 119 118 223 CONECT 120 3 121 137 CONECT 121 120 122 224 CONECT 122 121 123 225 CONECT 123 122 124 136 CONECT 124 123 125 CONECT 125 124 126 133 226 CONECT 126 125 127 CONECT 127 126 128 129 227 CONECT 128 127 228 229 230 CONECT 129 127 130 131 231 CONECT 130 129 232 CONECT 131 129 132 133 233 CONECT 132 131 234 CONECT 133 131 134 125 235 CONECT 134 133 135 CONECT 135 134 236 237 238 CONECT 136 123 137 239 CONECT 137 136 120 240 CONECT 138 1 CONECT 139 1 CONECT 140 1 CONECT 141 2 CONECT 142 3 CONECT 143 6 CONECT 144 7 CONECT 145 10 CONECT 146 11 CONECT 147 13 CONECT 148 14 CONECT 149 16 CONECT 150 19 CONECT 151 22 CONECT 152 23 CONECT 153 26 CONECT 154 27 CONECT 155 30 CONECT 156 31 CONECT 157 34 CONECT 158 35 CONECT 159 38 CONECT 160 40 CONECT 161 42 CONECT 162 43 CONECT 163 45 CONECT 164 48 CONECT 165 50 CONECT 166 51 CONECT 167 53 CONECT 168 54 CONECT 169 56 CONECT 170 57 CONECT 171 57 CONECT 172 58 CONECT 173 59 CONECT 174 59 CONECT 175 60 CONECT 176 61 CONECT 177 62 CONECT 178 63 CONECT 179 63 CONECT 180 63 CONECT 181 66 CONECT 182 67 CONECT 183 71 CONECT 184 74 CONECT 185 76 CONECT 186 80 CONECT 187 82 CONECT 188 83 CONECT 189 83 CONECT 190 84 CONECT 191 85 CONECT 192 86 CONECT 193 87 CONECT 194 88 CONECT 195 89 CONECT 196 91 CONECT 197 92 CONECT 198 92 CONECT 199 93 CONECT 200 94 CONECT 201 94 CONECT 202 95 CONECT 203 96 CONECT 204 97 CONECT 205 98 CONECT 206 98 CONECT 207 98 CONECT 208 102 CONECT 209 103 CONECT 210 105 CONECT 211 106 CONECT 212 107 CONECT 213 109 CONECT 214 111 CONECT 215 112 CONECT 216 112 CONECT 217 113 CONECT 218 114 CONECT 219 115 CONECT 220 116 CONECT 221 117 CONECT 222 118 CONECT 223 119 CONECT 224 121 CONECT 225 122 CONECT 226 125 CONECT 227 127 CONECT 228 128 CONECT 229 128 CONECT 230 128 CONECT 231 129 CONECT 232 130 CONECT 233 131 CONECT 234 132 CONECT 235 133 CONECT 236 135 CONECT 237 135 CONECT 238 135 CONECT 239 136 CONECT 240 137 MASTER 0 0 0 0 0 0 0 0 240 0 508 0 END SMILES for NP0009060 (Helvecardin A)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])C([H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])C([H])=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0009060 (Helvecardin A)InChI=1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33-,47-,48-,55+,56-,57+,58-,60-,61-,62+,63-,64+,65+,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76+,77-,79+,80-,88+,89+,90-/m1/s1 3D Structure for NP0009060 (Helvecardin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C90H103Cl2N9O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1957.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1955.58828 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18S,19S,22S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4R,5S,6R)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18S,19S,22S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4R,5S,6R)-3-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H](C(=O)N[C@H]1[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](O[C@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)C1=CC(Cl)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C=C2)C1=CC=C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33-,47-,48-,55+,56-,57+,58-,60-,61-,62+,63-,64?,65+,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76+,77-,79+,80-,88+,89+,90-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZVRVZYXIMVTOQM-OAWIYRIWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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