Showing NP-Card for Helvecardin B (NP0009061)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:31:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Helvecardin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Helvecardin B 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 B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009061 (Helvecardin B)
Mrv1652307012120303D
219232 0 0 0 0 999 V2000
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16138 1 0 0 0 0
19139 1 0 0 0 0
22140 1 0 0 0 0
23141 1 6 0 0 0
26142 1 0 0 0 0
27143 1 6 0 0 0
30144 1 0 0 0 0
31145 1 6 0 0 0
34146 1 0 0 0 0
35147 1 6 0 0 0
38148 1 0 0 0 0
40149 1 0 0 0 0
42150 1 0 0 0 0
43151 1 0 0 0 0
45152 1 0 0 0 0
48153 1 0 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
53156 1 0 0 0 0
54157 1 1 0 0 0
56158 1 1 0 0 0
57159 1 0 0 0 0
57160 1 0 0 0 0
58161 1 1 0 0 0
59162 1 0 0 0 0
59163 1 0 0 0 0
60164 1 6 0 0 0
61165 1 0 0 0 0
62166 1 1 0 0 0
63167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
66170 1 0 0 0 0
67171 1 0 0 0 0
71172 1 0 0 0 0
74173 1 0 0 0 0
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80175 1 6 0 0 0
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85180 1 1 0 0 0
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87182 1 1 0 0 0
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91185 1 6 0 0 0
92186 1 0 0 0 0
92187 1 0 0 0 0
93188 1 1 0 0 0
94189 1 0 0 0 0
94190 1 0 0 0 0
95191 1 6 0 0 0
96192 1 0 0 0 0
97193 1 1 0 0 0
98194 1 0 0 0 0
98195 1 0 0 0 0
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102197 1 0 0 0 0
103198 1 0 0 0 0
105199 1 0 0 0 0
106200 1 0 0 0 0
107201 1 1 0 0 0
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110203 1 0 0 0 0
111204 1 0 0 0 0
114205 1 1 0 0 0
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118210 1 6 0 0 0
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120212 1 1 0 0 0
121213 1 0 0 0 0
122214 1 6 0 0 0
124215 1 0 0 0 0
124216 1 0 0 0 0
124217 1 0 0 0 0
125218 1 0 0 0 0
126219 1 0 0 0 0
M END
3D MOL for NP0009061 (Helvecardin B)
RDKit 3D
219232 0 0 0 0 0 0 0 0999 V2000
7.6838 -2.5075 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7601 -1.2141 3.8445 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3679 -0.0036 3.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
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71172 1 0
74173 1 0
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80175 1 6
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92186 1 0
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121213 1 0
122214 1 6
124215 1 0
124216 1 0
124217 1 0
125218 1 0
126219 1 0
M END
3D SDF for NP0009061 (Helvecardin B)
Mrv1652307012120303D
219232 0 0 0 0 999 V2000
7.6838 -2.5075 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
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58161 1 1 0 0 0
59162 1 0 0 0 0
59163 1 0 0 0 0
60164 1 6 0 0 0
61165 1 0 0 0 0
62166 1 1 0 0 0
63167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
66170 1 0 0 0 0
67171 1 0 0 0 0
71172 1 0 0 0 0
74173 1 0 0 0 0
76174 1 0 0 0 0
80175 1 6 0 0 0
82176 1 1 0 0 0
83177 1 0 0 0 0
83178 1 0 0 0 0
84179 1 0 0 0 0
85180 1 1 0 0 0
86181 1 0 0 0 0
87182 1 1 0 0 0
88183 1 0 0 0 0
89184 1 1 0 0 0
91185 1 6 0 0 0
92186 1 0 0 0 0
92187 1 0 0 0 0
93188 1 1 0 0 0
94189 1 0 0 0 0
94190 1 0 0 0 0
95191 1 6 0 0 0
96192 1 0 0 0 0
97193 1 1 0 0 0
98194 1 0 0 0 0
98195 1 0 0 0 0
98196 1 0 0 0 0
102197 1 0 0 0 0
103198 1 0 0 0 0
105199 1 0 0 0 0
106200 1 0 0 0 0
107201 1 1 0 0 0
108202 1 0 0 0 0
110203 1 0 0 0 0
111204 1 0 0 0 0
114205 1 1 0 0 0
116206 1 1 0 0 0
117207 1 0 0 0 0
117208 1 0 0 0 0
117209 1 0 0 0 0
118210 1 6 0 0 0
119211 1 0 0 0 0
120212 1 1 0 0 0
121213 1 0 0 0 0
122214 1 6 0 0 0
124215 1 0 0 0 0
124216 1 0 0 0 0
124217 1 0 0 0 0
125218 1 0 0 0 0
126219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009061
> <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[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/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31+,32-,46-,47+,54-,55+,56+,58+,59+,60+,61-,62+,63+,64-,65-,66+,67-,68+,69+,70+,71+,72-,74-,75-,83+,84-/m1/s1
> <INCHI_KEY>
MVUXVKWQCKGLNW-CGHFJKKVSA-N
> <FORMULA>
C84H93Cl2N9O31
> <MOLECULAR_WEIGHT>
1795.6
> <EXACT_MASS>
1793.5354527
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
178.0597610752157
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,18S,19S,22S,25R,28S,40S)-2-{[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-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-[(2S)-2-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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>
1.24
> <JCHEM_LOGP>
-3.8440649747251485
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.960155118060465
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777135467572142
> <JCHEM_PKA_STRONGEST_BASIC>
9.935831942227436
> <JCHEM_POLAR_SURFACE_AREA>
620.2600000000003
> <JCHEM_REFRACTIVITY>
430.49719999999974
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,18S,19S,22S,25R,28S,40S)-2-{[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-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-[(2S)-2-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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 NP0009061 (Helvecardin B)
RDKit 3D
219232 0 0 0 0 0 0 0 0999 V2000
7.6838 -2.5075 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7601 -1.2141 3.8445 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7981 -0.1152 2.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5268 -0.0287 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -0.8507 2.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2868 1.0067 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 1.2173 0.4187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9927 0.3380 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 0.7743 -1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -0.8706 -0.9856 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 -1.1845 -1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2433 -0.8260 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -1.4501 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 -1.1980 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -0.2770 2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 -0.0036 3.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 0.3705 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 1.5502 1.6936 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 0.1051 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 -0.7852 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 0.2362 -2.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -1.1292 -3.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2204 -1.1237 -3.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5340 -2.1766 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 -3.2442 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -2.3237 -1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 -2.6467 -0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1940 -1.9014 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -0.7454 0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 -2.2491 1.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 -2.7661 1.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4678 -3.7521 2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 -3.3408 3.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -5.1600 2.4884 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 -5.9841 1.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5270 -6.2914 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2102 -5.9257 2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2427 -7.2049 1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 -7.3053 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8523 -8.3787 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2595 -9.6374 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7136 -10.7360 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -9.7583 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -8.6661 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 -8.8815 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -7.4167 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -6.2773 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -5.0176 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -4.0922 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -4.4194 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -5.6721 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -6.6187 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 -7.8186 -2.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 -1.5902 1.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6810 -2.2200 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2817 -1.8904 2.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0838 -0.6276 2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4133 -0.7368 2.1551 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5604 0.0509 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9669 -2.1042 1.9885 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1179 -2.3542 2.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9653 -3.2302 2.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3866 -3.6368 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0311 -2.9760 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 -0.6194 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -1.0818 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -0.2345 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 0.9966 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 1.4747 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 3.1335 0.5338 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8251 0.6521 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3370 1.7935 -2.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 1.5343 -2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 0.3577 -2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 0.1893 -3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 1.3678 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 2.5544 -2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 2.6810 -2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7510 3.8782 -2.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 4.8631 -3.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6196 4.6873 -3.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 5.7863 -3.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7496 5.5030 -3.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 4.4640 -3.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 7.0605 -3.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4716 7.2235 -5.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 7.1663 -3.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9019 6.5891 -4.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 6.2517 -2.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6150 6.5693 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 7.4744 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3857 8.2737 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 9.2765 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4397 10.6189 0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 9.2747 1.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2066 10.1253 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 7.8835 1.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5241 7.8201 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 6.8882 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 3.8402 -2.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 3.6380 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 3.6312 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 3.3738 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 3.1245 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 3.1493 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 3.4132 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 2.6994 0.2388 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0618 3.1704 -0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9373 -0.3617 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6161 -0.6844 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6113 -0.9255 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9632 -0.8599 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9880 -1.1046 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3258 -1.0328 -0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1971 -0.8259 -1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5266 -0.7844 -1.0971 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4461 -1.7629 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6623 -0.9324 0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4529 0.2599 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8820 -2.1005 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6790 -3.1749 1.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7540 -2.4568 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6272 -2.9869 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1873 -4.0866 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2625 -0.5419 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2576 -0.2929 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 -2.6647 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 -2.6188 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 -3.3359 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9076 -1.0211 4.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9945 0.8597 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0881 1.6810 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 0.8714 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -1.7676 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -2.3296 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 -2.1646 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -1.7229 3.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 -0.5292 4.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 0.6341 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -1.5444 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 -1.6952 -4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 -2.1603 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 -2.0787 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 -2.1132 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6854 -3.2655 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -5.6884 3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 -5.5533 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5758 -7.8102 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6463 -8.3030 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -11.6155 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -10.7451 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 -8.5061 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -4.7837 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -3.6676 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -5.9145 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 -8.0612 -3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2813 -1.2149 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4681 -1.6389 3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3346 -0.3265 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5109 0.2572 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1784 -0.2202 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7521 -0.1406 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5764 1.0804 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3517 -2.1834 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9656 -3.3392 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6166 -4.1041 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9411 1.2911 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8809 1.4583 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009061 (Helvecardin B)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 7.684 -2.507 3.191 0.00 0.00 C+0 HETATM 2 N UNK 0 7.760 -1.214 3.845 0.00 0.00 N+0 HETATM 3 C UNK 0 7.798 -0.115 2.866 0.00 0.00 C+0 HETATM 4 C UNK 0 6.527 -0.029 2.144 0.00 0.00 C+0 HETATM 5 O UNK 0 5.609 -0.851 2.353 0.00 0.00 O+0 HETATM 6 N UNK 0 6.287 1.007 1.182 0.00 0.00 N+0 HETATM 7 C UNK 0 5.065 1.217 0.419 0.00 0.00 C+0 HETATM 8 C UNK 0 4.993 0.338 -0.752 0.00 0.00 C+0 HETATM 9 O UNK 0 5.660 0.774 -1.821 0.00 0.00 O+0 HETATM 10 N UNK 0 4.370 -0.871 -0.986 0.00 0.00 N+0 HETATM 11 C UNK 0 2.917 -1.185 -1.038 0.00 0.00 C+0 HETATM 12 C UNK 0 2.243 -0.826 0.230 0.00 0.00 C+0 HETATM 13 C UNK 0 2.612 -1.450 1.408 0.00 0.00 C+0 HETATM 14 C UNK 0 2.026 -1.198 2.604 0.00 0.00 C+0 HETATM 15 C UNK 0 1.001 -0.277 2.694 0.00 0.00 C+0 HETATM 16 O UNK 0 0.368 -0.004 3.936 0.00 0.00 O+0 HETATM 17 C UNK 0 0.616 0.371 1.517 0.00 0.00 C+0 HETATM 18 Cl UNK 0 -0.689 1.550 1.694 0.00 0.00 Cl+0 HETATM 19 C UNK 0 1.220 0.105 0.305 0.00 0.00 C+0 HETATM 20 C UNK 0 2.274 -0.785 -2.306 0.00 0.00 C+0 HETATM 21 O UNK 0 2.990 0.236 -2.750 0.00 0.00 O+0 HETATM 22 N UNK 0 1.226 -1.129 -3.112 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.220 -1.124 -3.133 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.534 -2.177 -2.138 0.00 0.00 C+0 HETATM 25 O UNK 0 0.184 -3.244 -2.403 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.350 -2.324 -1.037 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.734 -2.647 -0.769 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.194 -1.901 0.443 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.634 -0.745 0.504 0.00 0.00 O+0 HETATM 30 N UNK 0 -4.083 -2.249 1.457 0.00 0.00 N+0 HETATM 31 C UNK 0 -5.413 -2.766 1.581 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.468 -3.752 2.650 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.501 -3.341 3.846 0.00 0.00 O+0 HETATM 34 N UNK 0 -5.488 -5.160 2.488 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.167 -5.984 1.571 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.527 -6.291 1.959 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.210 -5.926 2.929 0.00 0.00 O+0 HETATM 38 O UNK 0 -8.243 -7.205 1.064 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.409 -7.305 1.352 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.852 -8.379 2.064 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.260 -9.637 1.905 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.714 -10.736 2.627 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.209 -9.758 0.994 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.732 -8.666 0.251 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.737 -8.882 -0.564 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.366 -7.417 0.459 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.835 -6.277 -0.368 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.416 -5.018 0.074 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.089 -4.092 -0.880 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.159 -4.419 -2.263 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.560 -5.672 -2.668 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.909 -6.619 -1.734 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.312 -7.819 -2.277 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.420 -1.590 1.677 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.681 -2.220 1.529 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.282 -1.890 2.906 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.084 -0.628 2.794 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.413 -0.737 2.155 0.00 0.00 C+0 HETATM 59 N UNK 0 -10.560 0.051 0.936 0.00 0.00 N+0 HETATM 60 C UNK 0 -10.967 -2.104 1.988 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.118 -2.354 2.783 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.965 -3.230 2.237 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.387 -3.637 0.931 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.031 -2.976 3.206 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.166 -0.619 0.488 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.979 -1.082 -0.776 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.366 -0.235 -1.795 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.020 0.997 -1.386 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.220 1.475 -0.171 0.00 0.00 C+0 HETATM 70 Cl UNK 0 -4.973 3.134 0.534 0.00 0.00 Cl+0 HETATM 71 C UNK 0 -5.825 0.652 0.852 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.337 1.794 -2.430 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.941 1.534 -2.661 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.323 0.358 -2.973 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.931 0.189 -3.178 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.201 1.368 -3.063 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.798 2.554 -2.740 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.165 2.681 -2.530 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.751 3.878 -2.193 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.217 4.863 -3.039 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.620 4.687 -3.282 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.399 5.786 -3.147 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.750 5.503 -3.828 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.431 4.464 -3.228 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.907 7.061 -3.753 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.472 7.223 -5.022 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.426 7.166 -3.758 0.00 0.00 C+0 HETATM 88 O UNK 0 -2.902 6.589 -4.890 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.942 6.252 -2.567 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.615 6.569 -1.445 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.169 7.474 -0.548 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.386 8.274 -0.110 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.986 9.277 0.928 0.00 0.00 C+0 HETATM 94 N UNK 0 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1.681 1.034 0.00 0.00 H+0 HETATM 133 H UNK 0 4.260 0.871 1.149 0.00 0.00 H+0 HETATM 134 H UNK 0 4.987 -1.768 -1.135 0.00 0.00 H+0 HETATM 135 H UNK 0 2.938 -2.330 -0.952 0.00 0.00 H+0 HETATM 136 H UNK 0 3.399 -2.165 1.376 0.00 0.00 H+0 HETATM 137 H UNK 0 2.302 -1.723 3.527 0.00 0.00 H+0 HETATM 138 H UNK 0 0.683 -0.529 4.746 0.00 0.00 H+0 HETATM 139 H UNK 0 0.874 0.634 -0.559 0.00 0.00 H+0 HETATM 140 H UNK 0 1.599 -1.544 -4.089 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.509 -1.695 -4.091 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.828 -2.160 -0.086 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.292 -2.079 -1.595 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.678 -2.113 2.487 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.685 -3.265 0.592 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.855 -5.688 3.197 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.186 -5.553 0.522 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.576 -7.810 0.517 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.646 -8.303 2.766 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.235 -11.616 2.467 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.785 -10.745 0.891 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.114 -8.506 -1.195 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.236 -4.784 1.173 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.889 -3.668 -3.024 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.590 -5.915 -3.750 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.175 -8.061 -3.223 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.281 -1.215 2.655 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.468 -1.639 3.539 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.335 -0.327 3.912 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.511 0.257 2.474 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.178 -0.220 2.857 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.752 -0.141 0.323 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.576 1.080 1.159 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.352 -2.183 0.932 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.966 -3.339 3.061 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.617 -4.104 2.606 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.498 -2.818 0.150 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.996 -4.513 0.546 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.357 -3.958 0.858 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.265 -1.997 -1.355 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.330 -0.767 -2.784 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.941 1.291 1.756 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.079 -0.465 -3.232 0.00 0.00 H+0 HETATM 174 H UNK 0 0.881 1.458 -3.539 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.778 4.718 -4.050 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.721 5.955 -2.067 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.398 6.422 -3.698 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.572 5.311 -4.905 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.464 4.557 -2.246 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.364 7.914 -3.155 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.627 8.190 -5.224 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.028 8.165 -3.621 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.907 6.564 -4.942 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.875 6.517 -2.560 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.352 8.133 -0.859 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.790 8.810 -0.989 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.168 7.556 0.308 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.465 9.065 1.919 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.408 10.581 0.161 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.753 11.087 -0.064 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.951 9.752 0.240 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.958 10.768 2.281 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.163 7.733 2.509 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.289 8.233 0.191 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.163 6.790 1.328 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.016 8.450 1.957 0.00 0.00 H+0 HETATM 197 H UNK 0 0.383 3.874 0.301 0.00 0.00 H+0 HETATM 198 H UNK 0 2.214 3.398 1.349 0.00 0.00 H+0 HETATM 199 H UNK 0 4.303 2.998 -2.644 0.00 0.00 H+0 HETATM 200 H UNK 0 2.454 3.430 -3.608 0.00 0.00 H+0 HETATM 201 H UNK 0 4.950 3.110 1.306 0.00 0.00 H+0 HETATM 202 H UNK 0 6.575 2.391 -0.723 0.00 0.00 H+0 HETATM 203 H UNK 0 7.563 -0.754 0.287 0.00 0.00 H+0 HETATM 204 H UNK 0 9.369 -1.175 -1.328 0.00 0.00 H+0 HETATM 205 H UNK 0 13.423 -0.325 0.292 0.00 0.00 H+0 HETATM 206 H UNK 0 15.912 0.243 -1.349 0.00 0.00 H+0 HETATM 207 H UNK 0 16.785 -2.518 -0.972 0.00 0.00 H+0 HETATM 208 H UNK 0 16.012 -2.345 -2.563 0.00 0.00 H+0 HETATM 209 H UNK 0 17.432 -1.272 -2.034 0.00 0.00 H+0 HETATM 210 H UNK 0 16.756 -1.178 0.591 0.00 0.00 H+0 HETATM 211 H UNK 0 15.035 0.163 1.972 0.00 0.00 H+0 HETATM 212 H UNK 0 14.381 -1.692 1.900 0.00 0.00 H+0 HETATM 213 H UNK 0 15.047 -3.913 1.648 0.00 0.00 H+0 HETATM 214 H UNK 0 14.118 -2.998 -0.826 0.00 0.00 H+0 HETATM 215 H UNK 0 12.893 -4.929 -0.135 0.00 0.00 H+0 HETATM 216 H UNK 0 12.112 -3.783 -1.218 0.00 0.00 H+0 HETATM 217 H UNK 0 11.203 -4.424 0.236 0.00 0.00 H+0 HETATM 218 H UNK 0 12.284 -0.499 1.710 0.00 0.00 H+0 HETATM 219 H UNK 0 10.491 -0.033 3.336 0.00 0.00 H+0 CONECT 1 2 127 128 129 CONECT 2 1 3 130 CONECT 3 2 4 109 131 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 132 CONECT 7 6 8 107 133 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 134 CONECT 11 10 12 20 135 CONECT 12 11 13 19 CONECT 13 12 14 136 CONECT 14 13 15 137 CONECT 15 14 16 17 CONECT 16 15 138 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 12 139 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 140 CONECT 23 22 24 75 141 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 142 CONECT 27 26 28 49 143 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 144 CONECT 31 30 32 54 145 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 146 CONECT 35 34 36 39 147 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 148 CONECT 39 35 40 46 CONECT 40 39 41 149 CONECT 41 40 42 43 CONECT 42 41 150 CONECT 43 41 44 151 CONECT 44 43 45 46 CONECT 45 44 152 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 153 CONECT 49 48 50 27 CONECT 50 49 51 154 CONECT 51 50 52 155 CONECT 52 51 53 47 CONECT 53 52 156 CONECT 54 31 55 65 157 CONECT 55 54 56 CONECT 56 55 57 64 158 CONECT 57 56 58 159 160 CONECT 58 57 59 60 161 CONECT 59 58 162 163 CONECT 60 58 61 62 164 CONECT 61 60 165 CONECT 62 60 63 64 166 CONECT 63 62 167 168 169 CONECT 64 62 56 CONECT 65 54 66 71 CONECT 66 65 67 170 CONECT 67 66 68 171 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 172 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 173 CONECT 75 74 76 23 CONECT 76 75 77 174 CONECT 77 76 78 100 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 175 CONECT 81 80 82 CONECT 82 81 83 85 176 CONECT 83 82 84 177 178 CONECT 84 83 179 CONECT 85 82 86 87 180 CONECT 86 85 181 CONECT 87 85 88 89 182 CONECT 88 87 183 CONECT 89 87 90 80 184 CONECT 90 89 91 CONECT 91 90 92 99 185 CONECT 92 91 93 186 187 CONECT 93 92 94 95 188 CONECT 94 93 189 190 CONECT 95 93 96 97 191 CONECT 96 95 192 CONECT 97 95 98 99 193 CONECT 98 97 194 195 196 CONECT 99 97 91 CONECT 100 77 101 CONECT 101 100 102 106 CONECT 102 101 103 197 CONECT 103 102 104 198 CONECT 104 103 105 107 CONECT 105 104 106 199 CONECT 106 105 101 200 CONECT 107 104 108 7 201 CONECT 108 107 202 CONECT 109 3 110 126 CONECT 110 109 111 203 CONECT 111 110 112 204 CONECT 112 111 113 125 CONECT 113 112 114 CONECT 114 113 115 122 205 CONECT 115 114 116 CONECT 116 115 117 118 206 CONECT 117 116 207 208 209 CONECT 118 116 119 120 210 CONECT 119 118 211 CONECT 120 118 121 122 212 CONECT 121 120 213 CONECT 122 120 123 114 214 CONECT 123 122 124 CONECT 124 123 215 216 217 CONECT 125 112 126 218 CONECT 126 125 109 219 CONECT 127 1 CONECT 128 1 CONECT 129 1 CONECT 130 2 CONECT 131 3 CONECT 132 6 CONECT 133 7 CONECT 134 10 CONECT 135 11 CONECT 136 13 CONECT 137 14 CONECT 138 16 CONECT 139 19 CONECT 140 22 CONECT 141 23 CONECT 142 26 CONECT 143 27 CONECT 144 30 CONECT 145 31 CONECT 146 34 CONECT 147 35 CONECT 148 38 CONECT 149 40 CONECT 150 42 CONECT 151 43 CONECT 152 45 CONECT 153 48 CONECT 154 50 CONECT 155 51 CONECT 156 53 CONECT 157 54 CONECT 158 56 CONECT 159 57 CONECT 160 57 CONECT 161 58 CONECT 162 59 CONECT 163 59 CONECT 164 60 CONECT 165 61 CONECT 166 62 CONECT 167 63 CONECT 168 63 CONECT 169 63 CONECT 170 66 CONECT 171 67 CONECT 172 71 CONECT 173 74 CONECT 174 76 CONECT 175 80 CONECT 176 82 CONECT 177 83 CONECT 178 83 CONECT 179 84 CONECT 180 85 CONECT 181 86 CONECT 182 87 CONECT 183 88 CONECT 184 89 CONECT 185 91 CONECT 186 92 CONECT 187 92 CONECT 188 93 CONECT 189 94 CONECT 190 94 CONECT 191 95 CONECT 192 96 CONECT 193 97 CONECT 194 98 CONECT 195 98 CONECT 196 98 CONECT 197 102 CONECT 198 103 CONECT 199 105 CONECT 200 106 CONECT 201 107 CONECT 202 108 CONECT 203 110 CONECT 204 111 CONECT 205 114 CONECT 206 116 CONECT 207 117 CONECT 208 117 CONECT 209 117 CONECT 210 118 CONECT 211 119 CONECT 212 120 CONECT 213 121 CONECT 214 122 CONECT 215 124 CONECT 216 124 CONECT 217 124 CONECT 218 125 CONECT 219 126 MASTER 0 0 0 0 0 0 0 0 219 0 464 0 END SMILES for NP0009061 (Helvecardin B)[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[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 NP0009061 (Helvecardin B)InChI=1S/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31+,32-,46-,47+,54-,55+,56+,58+,59+,60+,61-,62+,63+,64-,65-,66+,67-,68+,69+,70+,71+,72-,74-,75-,83+,84-/m1/s1 3D Structure for NP0009061 (Helvecardin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H93Cl2N9O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1795.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1793.53545 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,18S,19S,22S,25R,28S,40S)-2-{[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-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-[(2S)-2-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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 | (1R,2R,18S,19S,22S,25R,28S,40S)-2-{[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2R,3R,4S,5R,6R)-3-{[(2S,4S,5R,6S)-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-[(2S)-2-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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)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/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31+,32-,46-,47+,54-,55+,56+,58+,59+,60+,61-,62?,63+,64-,65-,66+,67-,68+,69+,70+,71+,72-,74-,75-,83+,84-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MVUXVKWQCKGLNW-CGHFJKKVSA-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 | NPA020676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588918 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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