Showing NP-Card for Ramoplanin A2 (NP0014155)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:24:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014155 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ramoplanin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ramoplanin A2 is found in Actinoplanes. It was first documented in 1989 (PMID: 2597278). Based on a literature review very few articles have been published on UNII-56BJT19V25. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014155 (Ramoplanin A2)
Mrv1652307042107003D
339346 0 0 0 0 999 V2000
18.5722 6.0439 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3940 1.5953 3.0288 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.0730 -0.8549 3.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014155 (Ramoplanin A2)
RDKit 3D
339346 0 0 0 0 0 0 0 0999 V2000
18.5722 6.0439 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7955 4.8231 -1.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.5403 4.9046 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2975 4.4529 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4974 5.3292 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2882 5.0043 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5756 3.8441 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1165 2.8999 0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2681 3.5635 2.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6305 2.3425 1.7023 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3940 1.5953 3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 0.3191 2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0730 -0.8549 3.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6873 0.2252 2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2957 2.4743 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4598 3.2561 1.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0627 -8.4272 1.6818 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0014155 (Ramoplanin A2)
Mrv1652307042107003D
339346 0 0 0 0 999 V2000
18.5722 6.0439 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7604 -2.5093 -4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5124 -3.4092 -3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9517 -1.7529 -3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2006 -2.5056 -5.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9541 -3.5992 -5.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 -0.2003 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 1.4335 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9833 1.9315 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2832 2.3004 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0473 3.1850 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0189 0.5562 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1873 1.4940 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8752 2.9445 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6851 2.5016 -4.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1478 0.0080 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8793 -0.8027 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4141 0.6410 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8845 1.7389 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7672 1.8072 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3525 2.9515 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1079 6.0771 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3806 3.0949 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9384 4.1124 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6717 3.8355 5.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0290 5.4451 4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4353 6.6903 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1115 4.9140 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8113 2.7256 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8932 5.4561 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2613 4.2270 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0998 -0.1490 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6471 -0.5162 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 0.8196 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 2.6213 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2502 3.0596 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5305 5.6748 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 4.6768 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 4.9800 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0208 3.8267 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 5.0273 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 4.1015 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2694 6.9480 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 9.0700 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8001 10.0223 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 7.9013 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 5.6612 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 4.4710 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 4.9223 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 6.5621 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 7.6801 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 7.6648 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 9.9494 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 8.8724 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 10.9038 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 8.5039 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 10.0236 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 9.5474 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 11.4582 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 11.9532 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 10.5048 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 10.0206 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 7.9577 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 9.3811 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2535 8.8587 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 7.7552 -3.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 4.6917 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9300 5.4633 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9087 6.4808 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4881 7.5624 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1051 8.1337 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 5.1320 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 3.6424 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9705 2.8295 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2123 1.5640 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 0.0000 0.0000 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
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122123 1 0 0 0 0
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102126 1 0 0 0 0
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132133 1 0 0 0 0
132134 1 0 0 0 0
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135136 2 0 0 0 0
135137 1 0 0 0 0
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138139 1 0 0 0 0
139140 2 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
142143 1 0 0 0 0
142144 1 0 0 0 0
144145 2 0 0 0 0
138146 1 0 0 0 0
146147 2 0 0 0 0
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148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
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153154 1 0 0 0 0
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155157 1 0 0 0 0
153158 1 0 0 0 0
158159 2 0 0 0 0
158160 1 0 0 0 0
160161 1 0 0 0 0
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163164 2 0 0 0 0
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165166 1 0 0 0 0
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145139 1 0 0 0 0
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113104 1 0 0 0 0
124115 1 0 0 0 0
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94267 1 0 0 0 0
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101272 1 0 0 0 0
104273 1 6 0 0 0
106274 1 6 0 0 0
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110279 1 0 0 0 0
111280 1 1 0 0 0
112281 1 0 0 0 0
113282 1 1 0 0 0
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118285 1 0 0 0 0
118286 1 0 0 0 0
119287 1 0 0 0 0
120288 1 1 0 0 0
121289 1 0 0 0 0
122290 1 6 0 0 0
123291 1 0 0 0 0
124292 1 6 0 0 0
125293 1 0 0 0 0
126294 1 0 0 0 0
127295 1 0 0 0 0
130296 1 0 0 0 0
131297 1 1 0 0 0
132298 1 6 0 0 0
133299 1 0 0 0 0
133300 1 0 0 0 0
133301 1 0 0 0 0
134302 1 0 0 0 0
137303 1 0 0 0 0
138304 1 6 0 0 0
140305 1 0 0 0 0
141306 1 0 0 0 0
143307 1 0 0 0 0
144308 1 0 0 0 0
145309 1 0 0 0 0
148310 1 0 0 0 0
149311 1 0 0 0 0
149312 1 0 0 0 0
152313 1 0 0 0 0
153314 1 6 0 0 0
154315 1 0 0 0 0
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155317 1 6 0 0 0
156318 1 0 0 0 0
156319 1 0 0 0 0
156320 1 0 0 0 0
157321 1 0 0 0 0
157322 1 0 0 0 0
157323 1 0 0 0 0
160324 1 0 0 0 0
161325 1 1 0 0 0
162326 1 0 0 0 0
162327 1 0 0 0 0
162328 1 0 0 0 0
165329 1 0 0 0 0
166330 1 6 0 0 0
168331 1 0 0 0 0
169332 1 0 0 0 0
171333 1 0 0 0 0
174334 1 0 0 0 0
178335 1 1 0 0 0
180336 1 0 0 0 0
180337 1 0 0 0 0
182338 1 0 0 0 0
183339 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014155
> <DATABASE_NAME>
NP-MRD
> <SMILES>
Cl[H].Cl[H].[H]OC1=C([H])C([H])=C(C([H])=C1[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@@]([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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([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])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[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])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C119H154ClN21O40.2ClH/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62;;/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166);2*1H/b11-9+,22-14-;;/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+;;/m1../s1
> <INCHI_KEY>
MTAKEIJYZCQQGL-FUYHHWCWSA-N
> <FORMULA>
C119H156Cl3N21O40
> <MOLECULAR_WEIGHT>
2627.01
> <EXACT_MASS>
2623.988402
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
339
> <JCHEM_AVERAGE_POLARIZABILITY>
257.7296629371222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-7-methylocta-2,4-dienamido]butanediamide dihydrochloride
> <JCHEM_LOGP>
-8.949877101596844
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.77103512203832
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853495148800401
> <JCHEM_PKA_STRONGEST_BASIC>
10.291933074773976
> <JCHEM_POLAR_SURFACE_AREA>
999.5900000000004
> <JCHEM_REFRACTIVITY>
632.1916000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-7-methylocta-2,4-dienamido]succinamide dihydrochloride
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014155 (Ramoplanin A2)
RDKit 3D
339346 0 0 0 0 0 0 0 0999 V2000
18.5722 6.0439 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7955 4.8231 -1.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.5403 4.9046 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2975 4.4529 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4974 5.3292 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5756 3.8441 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2681 3.5635 2.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6305 2.3425 1.7023 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3940 1.5953 3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0730 -0.8549 3.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6873 0.2252 2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014155 (Ramoplanin A2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 18.572 6.044 -1.203 0.00 0.00 C+0 HETATM 2 C UNK 0 17.796 4.823 -1.577 0.00 0.00 C+0 HETATM 3 C UNK 0 18.593 4.004 -2.547 0.00 0.00 C+0 HETATM 4 C UNK 0 17.398 4.049 -0.342 0.00 0.00 C+0 HETATM 5 C UNK 0 16.540 4.905 0.501 0.00 0.00 C+0 HETATM 6 C UNK 0 15.297 4.453 0.790 0.00 0.00 C+0 HETATM 7 C UNK 0 14.497 5.329 1.621 0.00 0.00 C+0 HETATM 8 C UNK 0 13.288 5.004 1.979 0.00 0.00 C+0 HETATM 9 C UNK 0 12.576 3.844 1.674 0.00 0.00 C+0 HETATM 10 O UNK 0 13.117 2.900 0.949 0.00 0.00 O+0 HETATM 11 N UNK 0 11.268 3.563 2.078 0.00 0.00 N+0 HETATM 12 C UNK 0 10.630 2.342 1.702 0.00 0.00 C+0 HETATM 13 C UNK 0 10.394 1.595 3.029 0.00 0.00 C+0 HETATM 14 C UNK 0 9.679 0.319 2.832 0.00 0.00 C+0 HETATM 15 N UNK 0 10.073 -0.855 3.509 0.00 0.00 N+0 HETATM 16 O UNK 0 8.687 0.225 2.045 0.00 0.00 O+0 HETATM 17 C UNK 0 9.296 2.474 1.037 0.00 0.00 C+0 HETATM 18 O UNK 0 8.460 3.256 1.587 0.00 0.00 O+0 HETATM 19 N UNK 0 9.031 1.793 -0.084 0.00 0.00 N+0 HETATM 20 C UNK 0 8.030 1.544 -1.050 0.00 0.00 C+0 HETATM 21 C UNK 0 8.127 0.328 -1.857 0.00 0.00 C+0 HETATM 22 O UNK 0 7.332 0.351 -2.892 0.00 0.00 O+0 HETATM 23 N UNK 0 8.919 -0.787 -1.685 0.00 0.00 N+0 HETATM 24 C UNK 0 8.866 -1.874 -0.733 0.00 0.00 C+0 HETATM 25 C UNK 0 10.246 -2.376 -0.487 0.00 0.00 C+0 HETATM 26 C UNK 0 10.554 -3.672 -0.853 0.00 0.00 C+0 HETATM 27 C UNK 0 11.819 -4.211 -0.632 0.00 0.00 C+0 HETATM 28 C UNK 0 12.817 -3.461 -0.042 0.00 0.00 C+0 HETATM 29 O UNK 0 14.090 -3.992 0.171 0.00 0.00 O+0 HETATM 30 C UNK 0 12.526 -2.189 0.322 0.00 0.00 C+0 HETATM 31 C UNK 0 11.253 -1.645 0.106 0.00 0.00 C+0 HETATM 32 C UNK 0 8.056 -3.011 -1.255 0.00 0.00 C+0 HETATM 33 O UNK 0 7.743 -3.034 -2.502 0.00 0.00 O+0 HETATM 34 N UNK 0 7.621 -4.059 -0.408 0.00 0.00 N+0 HETATM 35 C UNK 0 7.134 -3.945 0.936 0.00 0.00 C+0 HETATM 36 C UNK 0 8.205 -4.252 1.983 0.00 0.00 C+0 HETATM 37 C UNK 0 8.710 -5.664 1.827 0.00 0.00 C+0 HETATM 38 C UNK 0 9.787 -5.983 2.844 0.00 0.00 C+0 HETATM 39 N UNK 0 10.203 -7.376 2.604 0.00 0.00 N+0 HETATM 40 C UNK 0 5.903 -4.691 1.216 0.00 0.00 C+0 HETATM 41 O UNK 0 5.314 -4.260 2.315 0.00 0.00 O+0 HETATM 42 N UNK 0 5.248 -5.727 0.586 0.00 0.00 N+0 HETATM 43 C UNK 0 5.747 -6.970 0.051 0.00 0.00 C+0 HETATM 44 C UNK 0 5.143 -7.220 -1.343 0.00 0.00 C+0 HETATM 45 C UNK 0 5.461 -6.077 -2.273 0.00 0.00 C+0 HETATM 46 O UNK 0 5.645 -8.393 -1.883 0.00 0.00 O+0 HETATM 47 C UNK 0 5.505 -8.148 0.936 0.00 0.00 C+0 HETATM 48 O UNK 0 6.392 -9.089 0.781 0.00 0.00 O+0 HETATM 49 N UNK 0 4.512 -8.356 1.851 0.00 0.00 N+0 HETATM 50 C UNK 0 3.063 -8.427 1.682 0.00 0.00 C+0 HETATM 51 C UNK 0 2.724 -9.850 1.734 0.00 0.00 C+0 HETATM 52 C UNK 0 2.026 -10.409 2.751 0.00 0.00 C+0 HETATM 53 C UNK 0 1.699 -11.778 2.747 0.00 0.00 C+0 HETATM 54 C UNK 0 2.092 -12.573 1.698 0.00 0.00 C+0 HETATM 55 O UNK 0 1.774 -13.950 1.673 0.00 0.00 O+0 HETATM 56 C UNK 0 2.799 -12.006 0.662 0.00 0.00 C+0 HETATM 57 C UNK 0 3.110 -10.660 0.678 0.00 0.00 C+0 HETATM 58 C UNK 0 2.353 -7.550 2.627 0.00 0.00 C+0 HETATM 59 O UNK 0 3.033 -6.479 2.931 0.00 0.00 O+0 HETATM 60 N UNK 0 1.097 -7.696 3.225 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.185 -7.972 2.624 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.094 -8.034 1.143 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.436 -9.143 0.407 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.361 -9.197 -0.950 0.00 0.00 C+0 HETATM 65 C UNK 0 0.087 -8.071 -1.628 0.00 0.00 C+0 HETATM 66 O UNK 0 0.173 -8.105 -3.030 0.00 0.00 O+0 HETATM 67 C UNK 0 0.436 -6.946 -0.914 0.00 0.00 C+0 HETATM 68 C UNK 0 0.347 -6.932 0.465 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.208 -6.978 3.061 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.709 -5.904 3.590 0.00 0.00 O+0 HETATM 71 N UNK 0 -2.588 -7.071 2.969 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.385 -7.259 1.730 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.203 -8.507 1.930 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.212 -8.445 3.032 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.347 -9.625 2.123 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.321 -6.118 1.591 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.111 -6.080 2.643 0.00 0.00 O+0 HETATM 78 N UNK 0 -4.503 -5.142 0.628 0.00 0.00 N+0 HETATM 79 C UNK 0 -5.127 -4.989 -0.623 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.717 -5.795 -1.802 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.853 -7.257 -1.740 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.098 -7.842 -1.917 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.221 -9.197 -1.947 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.118 -10.033 -1.801 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.897 -9.432 -1.624 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.758 -8.068 -1.593 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.645 -4.951 -0.564 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.075 -5.809 0.314 0.00 0.00 O+0 HETATM 89 N UNK 0 -7.558 -4.196 -1.260 0.00 0.00 N+0 HETATM 90 C UNK 0 -7.962 -2.835 -1.275 0.00 0.00 C+0 HETATM 91 C UNK 0 -9.377 -2.692 -1.936 0.00 0.00 C+0 HETATM 92 C UNK 0 -9.403 -3.122 -3.352 0.00 0.00 C+0 HETATM 93 C UNK 0 -10.839 -2.876 -3.843 0.00 0.00 C+0 HETATM 94 N UNK 0 -10.883 -3.278 -5.228 0.00 0.00 N+0 HETATM 95 C UNK 0 -7.061 -1.958 -2.054 0.00 0.00 C+0 HETATM 96 O UNK 0 -6.147 -2.547 -2.758 0.00 0.00 O+0 HETATM 97 N UNK 0 -7.081 -0.552 -2.121 0.00 0.00 N+0 HETATM 98 C UNK 0 -7.215 0.450 -1.091 0.00 0.00 C+0 HETATM 99 C UNK 0 -8.618 0.662 -0.675 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.418 1.443 -1.484 0.00 0.00 C+0 HETATM 101 C UNK 0 -10.774 1.661 -1.256 0.00 0.00 C+0 HETATM 102 C UNK 0 -11.386 1.084 -0.181 0.00 0.00 C+0 HETATM 103 O UNK 0 -12.726 1.281 0.052 0.00 0.00 O+0 HETATM 104 C UNK 0 -13.572 2.176 -0.615 0.00 0.00 C+0 HETATM 105 O UNK 0 -13.541 2.017 -1.998 0.00 0.00 O+0 HETATM 106 C UNK 0 -14.501 1.288 -2.594 0.00 0.00 C+0 HETATM 107 C UNK 0 -15.425 2.096 -3.497 0.00 0.00 C+0 HETATM 108 O UNK 0 -14.654 2.690 -4.537 0.00 0.00 O+0 HETATM 109 C UNK 0 -15.331 0.453 -1.634 0.00 0.00 C+0 HETATM 110 O UNK 0 -14.576 -0.580 -1.072 0.00 0.00 O+0 HETATM 111 C UNK 0 -15.958 1.331 -0.576 0.00 0.00 C+0 HETATM 112 O UNK 0 -16.973 2.039 -1.170 0.00 0.00 O+0 HETATM 113 C UNK 0 -14.890 2.224 0.019 0.00 0.00 C+0 HETATM 114 O UNK 0 -15.343 3.523 0.233 0.00 0.00 O+0 HETATM 115 C UNK 0 -15.550 3.820 1.563 0.00 0.00 C+0 HETATM 116 O UNK 0 -14.650 4.843 1.929 0.00 0.00 O+0 HETATM 117 C UNK 0 -14.705 5.134 3.285 0.00 0.00 C+0 HETATM 118 C UNK 0 -14.001 4.105 4.146 0.00 0.00 C+0 HETATM 119 O UNK 0 -14.117 4.515 5.462 0.00 0.00 O+0 HETATM 120 C UNK 0 -16.077 5.438 3.802 0.00 0.00 C+0 HETATM 121 O UNK 0 -16.491 6.706 3.379 0.00 0.00 O+0 HETATM 122 C UNK 0 -17.115 4.446 3.317 0.00 0.00 C+0 HETATM 123 O UNK 0 -16.951 3.216 3.909 0.00 0.00 O+0 HETATM 124 C UNK 0 -16.928 4.380 1.794 0.00 0.00 C+0 HETATM 125 O UNK 0 -17.954 3.696 1.198 0.00 0.00 O+0 HETATM 126 C UNK 0 -10.605 0.286 0.666 0.00 0.00 C+0 HETATM 127 C UNK 0 -9.256 0.097 0.403 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.236 0.353 0.014 0.00 0.00 C+0 HETATM 129 O UNK 0 -6.373 -0.698 0.746 0.00 0.00 O+0 HETATM 130 N UNK 0 -5.202 1.252 0.352 0.00 0.00 N+0 HETATM 131 C UNK 0 -5.245 2.604 0.818 0.00 0.00 C+0 HETATM 132 C UNK 0 -6.236 3.533 0.227 0.00 0.00 C+0 HETATM 133 C UNK 0 -6.272 4.783 1.105 0.00 0.00 C+0 HETATM 134 O UNK 0 -6.172 3.815 -1.097 0.00 0.00 O+0 HETATM 135 C UNK 0 -3.845 3.166 0.886 0.00 0.00 C+0 HETATM 136 O UNK 0 -3.044 2.383 1.533 0.00 0.00 O+0 HETATM 137 N UNK 0 -3.326 4.340 0.383 0.00 0.00 N+0 HETATM 138 C UNK 0 -3.191 4.835 -0.953 0.00 0.00 C+0 HETATM 139 C UNK 0 -3.914 6.136 -1.100 0.00 0.00 C+0 HETATM 140 C UNK 0 -3.815 7.097 -0.118 0.00 0.00 C+0 HETATM 141 C UNK 0 -4.457 8.339 -0.246 0.00 0.00 C+0 HETATM 142 C UNK 0 -5.199 8.627 -1.349 0.00 0.00 C+0 HETATM 143 O UNK 0 -5.835 9.863 -1.492 0.00 0.00 O+0 HETATM 144 C UNK 0 -5.289 7.637 -2.329 0.00 0.00 C+0 HETATM 145 C UNK 0 -4.662 6.424 -2.206 0.00 0.00 C+0 HETATM 146 C UNK 0 -1.793 5.118 -1.376 0.00 0.00 C+0 HETATM 147 O UNK 0 -1.687 5.467 -2.619 0.00 0.00 O+0 HETATM 148 N UNK 0 -0.629 5.061 -0.644 0.00 0.00 N+0 HETATM 149 C UNK 0 -0.301 5.705 0.616 0.00 0.00 C+0 HETATM 150 C UNK 0 1.120 6.142 0.669 0.00 0.00 C+0 HETATM 151 O UNK 0 1.960 5.240 1.046 0.00 0.00 O+0 HETATM 152 N UNK 0 1.616 7.410 0.351 0.00 0.00 N+0 HETATM 153 C UNK 0 0.996 8.278 -0.575 0.00 0.00 C+0 HETATM 154 C UNK 0 0.034 9.289 0.008 0.00 0.00 C+0 HETATM 155 C UNK 0 0.644 10.219 1.015 0.00 0.00 C+0 HETATM 156 C UNK 0 1.207 9.521 2.227 0.00 0.00 C+0 HETATM 157 C UNK 0 -0.463 11.123 1.517 0.00 0.00 C+0 HETATM 158 C UNK 0 1.948 9.010 -1.482 0.00 0.00 C+0 HETATM 159 O UNK 0 1.325 9.672 -2.385 0.00 0.00 O+0 HETATM 160 N UNK 0 3.326 9.059 -1.458 0.00 0.00 N+0 HETATM 161 C UNK 0 4.339 8.045 -1.679 0.00 0.00 C+0 HETATM 162 C UNK 0 5.292 8.497 -2.802 0.00 0.00 C+0 HETATM 163 C UNK 0 3.777 6.748 -2.121 0.00 0.00 C+0 HETATM 164 O UNK 0 2.623 6.830 -2.691 0.00 0.00 O+0 HETATM 165 N UNK 0 4.338 5.490 -1.992 0.00 0.00 N+0 HETATM 166 C UNK 0 5.727 5.103 -2.256 0.00 0.00 C+0 HETATM 167 C UNK 0 6.652 5.723 -1.316 0.00 0.00 C+0 HETATM 168 C UNK 0 7.753 6.426 -1.747 0.00 0.00 C+0 HETATM 169 C UNK 0 8.643 7.050 -0.914 0.00 0.00 C+0 HETATM 170 C UNK 0 8.443 6.978 0.446 0.00 0.00 C+0 HETATM 171 O UNK 0 9.333 7.605 1.310 0.00 0.00 O+0 HETATM 172 C UNK 0 7.349 6.279 0.922 0.00 0.00 C+0 HETATM 173 Cl UNK 0 7.140 6.182 2.653 0.00 0.00 Cl+0 HETATM 174 C UNK 0 6.462 5.654 0.043 0.00 0.00 C+0 HETATM 175 C UNK 0 5.803 3.625 -2.321 0.00 0.00 C+0 HETATM 176 O UNK 0 4.719 2.958 -2.095 0.00 0.00 O+0 HETATM 177 O UNK 0 6.905 2.923 -2.600 0.00 0.00 O+0 HETATM 178 C UNK 0 8.154 2.789 -2.031 0.00 0.00 C+0 HETATM 179 C UNK 0 9.225 2.432 -2.974 0.00 0.00 C+0 HETATM 180 N UNK 0 10.551 2.276 -2.504 0.00 0.00 N+0 HETATM 181 O UNK 0 9.048 2.249 -4.211 0.00 0.00 O+0 HETATM 182 Cl UNK 0 0.688 0.000 0.000 0.00 0.00 Cl+0 HETATM 183 Cl UNK 0 0.690 0.000 0.000 0.00 0.00 Cl+0 HETATM 184 H UNK 0 18.186 6.909 -1.783 0.00 0.00 H+0 HETATM 185 H UNK 0 19.634 5.907 -1.508 0.00 0.00 H+0 HETATM 186 H UNK 0 18.527 6.252 -0.137 0.00 0.00 H+0 HETATM 187 H UNK 0 16.840 5.144 -2.082 0.00 0.00 H+0 HETATM 188 H UNK 0 19.188 4.668 -3.242 0.00 0.00 H+0 HETATM 189 H UNK 0 17.972 3.310 -3.154 0.00 0.00 H+0 HETATM 190 H UNK 0 19.355 3.389 -2.033 0.00 0.00 H+0 HETATM 191 H UNK 0 16.886 3.095 -0.626 0.00 0.00 H+0 HETATM 192 H UNK 0 18.312 3.720 0.221 0.00 0.00 H+0 HETATM 193 H UNK 0 16.881 5.843 0.866 0.00 0.00 H+0 HETATM 194 H UNK 0 15.043 3.523 0.371 0.00 0.00 H+0 HETATM 195 H UNK 0 14.899 6.297 1.968 0.00 0.00 H+0 HETATM 196 H UNK 0 12.739 5.756 2.630 0.00 0.00 H+0 HETATM 197 H UNK 0 10.737 4.243 2.660 0.00 0.00 H+0 HETATM 198 H UNK 0 11.284 1.668 1.104 0.00 0.00 H+0 HETATM 199 H UNK 0 9.698 2.274 3.604 0.00 0.00 H+0 HETATM 200 H UNK 0 11.302 1.497 3.618 0.00 0.00 H+0 HETATM 201 H UNK 0 11.060 -1.174 3.517 0.00 0.00 H+0 HETATM 202 H UNK 0 9.315 -1.390 4.002 0.00 0.00 H+0 HETATM 203 H UNK 0 9.946 1.186 -0.411 0.00 0.00 H+0 HETATM 204 H UNK 0 7.025 1.655 -0.624 0.00 0.00 H+0 HETATM 205 H UNK 0 9.722 -0.898 -2.401 0.00 0.00 H+0 HETATM 206 H UNK 0 8.383 -1.560 0.219 0.00 0.00 H+0 HETATM 207 H UNK 0 9.834 -4.323 -1.323 0.00 0.00 H+0 HETATM 208 H UNK 0 12.071 -5.228 -0.906 0.00 0.00 H+0 HETATM 209 H UNK 0 14.838 -3.452 0.599 0.00 0.00 H+0 HETATM 210 H UNK 0 13.269 -1.553 0.796 0.00 0.00 H+0 HETATM 211 H UNK 0 11.032 -0.654 0.405 0.00 0.00 H+0 HETATM 212 H UNK 0 7.684 -5.011 -0.834 0.00 0.00 H+0 HETATM 213 H UNK 0 6.960 -2.820 1.093 0.00 0.00 H+0 HETATM 214 H UNK 0 7.823 -4.033 3.005 0.00 0.00 H+0 HETATM 215 H UNK 0 9.081 -3.583 1.849 0.00 0.00 H+0 HETATM 216 H UNK 0 9.137 -5.799 0.830 0.00 0.00 H+0 HETATM 217 H UNK 0 7.880 -6.407 1.930 0.00 0.00 H+0 HETATM 218 H UNK 0 9.409 -5.924 3.878 0.00 0.00 H+0 HETATM 219 H UNK 0 10.675 -5.358 2.718 0.00 0.00 H+0 HETATM 220 H UNK 0 10.946 -7.390 1.864 0.00 0.00 H+0 HETATM 221 H UNK 0 9.384 -7.909 2.193 0.00 0.00 H+0 HETATM 222 H UNK 0 4.174 -5.620 0.448 0.00 0.00 H+0 HETATM 223 H UNK 0 6.827 -6.853 -0.137 0.00 0.00 H+0 HETATM 224 H UNK 0 4.032 -7.225 -1.261 0.00 0.00 H+0 HETATM 225 H UNK 0 6.407 -6.187 -2.796 0.00 0.00 H+0 HETATM 226 H UNK 0 5.364 -5.125 -1.693 0.00 0.00 H+0 HETATM 227 H UNK 0 4.656 -6.088 -3.072 0.00 0.00 H+0 HETATM 228 H UNK 0 5.400 -9.130 -1.313 0.00 0.00 H+0 HETATM 229 H UNK 0 4.817 -8.502 2.878 0.00 0.00 H+0 HETATM 230 H UNK 0 2.912 -8.022 0.634 0.00 0.00 H+0 HETATM 231 H UNK 0 1.681 -9.886 3.633 0.00 0.00 H+0 HETATM 232 H UNK 0 1.125 -12.210 3.563 0.00 0.00 H+0 HETATM 233 H UNK 0 0.901 -14.295 1.261 0.00 0.00 H+0 HETATM 234 H UNK 0 3.103 -12.644 -0.165 0.00 0.00 H+0 HETATM 235 H UNK 0 3.663 -10.265 -0.170 0.00 0.00 H+0 HETATM 236 H UNK 0 1.074 -7.577 4.287 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.450 -9.020 2.946 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.788 -10.018 0.933 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.632 -10.068 -1.537 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.088 -8.928 -3.549 0.00 0.00 H+0 HETATM 241 H UNK 0 0.771 -6.096 -1.472 0.00 0.00 H+0 HETATM 242 H UNK 0 0.626 -6.042 1.016 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.156 -6.994 3.858 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.721 -7.442 0.892 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.779 -8.747 0.999 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.875 -7.971 3.955 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.408 -9.534 3.332 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.216 -8.103 2.694 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.167 -10.040 1.247 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.020 -4.183 0.986 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.915 -3.906 -0.962 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.679 -5.502 -2.172 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.350 -5.497 -2.703 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.977 -7.217 -2.029 0.00 0.00 H+0 HETATM 255 H UNK 0 -7.204 -9.693 -2.089 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.213 -11.120 -1.823 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.030 -10.102 -1.510 0.00 0.00 H+0 HETATM 258 H UNK 0 -2.752 -7.666 -1.448 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.142 -4.814 -1.970 0.00 0.00 H+0 HETATM 260 H UNK 0 -8.084 -2.415 -0.250 0.00 0.00 H+0 HETATM 261 H UNK 0 -9.973 -3.434 -1.342 0.00 0.00 H+0 HETATM 262 H UNK 0 -9.796 -1.709 -1.744 0.00 0.00 H+0 HETATM 263 H UNK 0 -9.126 -4.160 -3.478 0.00 0.00 H+0 HETATM 264 H UNK 0 -8.760 -2.509 -4.019 0.00 0.00 H+0 HETATM 265 H UNK 0 -11.512 -3.409 -3.175 0.00 0.00 H+0 HETATM 266 H UNK 0 -10.952 -1.753 -3.811 0.00 0.00 H+0 HETATM 267 H UNK 0 -11.201 -2.506 -5.851 0.00 0.00 H+0 HETATM 268 H UNK 0 -9.954 -3.599 -5.601 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.984 -0.200 -3.150 0.00 0.00 H+0 HETATM 270 H UNK 0 -6.993 1.434 -1.666 0.00 0.00 H+0 HETATM 271 H UNK 0 -8.983 1.932 -2.376 0.00 0.00 H+0 HETATM 272 H UNK 0 -11.283 2.300 -1.973 0.00 0.00 H+0 HETATM 273 H UNK 0 -13.047 3.185 -0.492 0.00 0.00 H+0 HETATM 274 H UNK 0 -14.019 0.556 -3.291 0.00 0.00 H+0 HETATM 275 H UNK 0 -16.187 1.494 -4.007 0.00 0.00 H+0 HETATM 276 H UNK 0 -15.875 2.945 -2.976 0.00 0.00 H+0 HETATM 277 H UNK 0 -13.685 2.502 -4.371 0.00 0.00 H+0 HETATM 278 H UNK 0 -16.148 0.008 -2.223 0.00 0.00 H+0 HETATM 279 H UNK 0 -14.879 -0.803 -0.160 0.00 0.00 H+0 HETATM 280 H UNK 0 -16.414 0.641 0.161 0.00 0.00 H+0 HETATM 281 H UNK 0 -17.884 1.739 -0.931 0.00 0.00 H+0 HETATM 282 H UNK 0 -14.767 1.807 1.080 0.00 0.00 H+0 HETATM 283 H UNK 0 -15.352 2.951 2.236 0.00 0.00 H+0 HETATM 284 H UNK 0 -14.108 6.077 3.430 0.00 0.00 H+0 HETATM 285 H UNK 0 -14.381 3.095 4.017 0.00 0.00 H+0 HETATM 286 H UNK 0 -12.938 4.112 3.812 0.00 0.00 H+0 HETATM 287 H UNK 0 -14.672 3.836 5.918 0.00 0.00 H+0 HETATM 288 H UNK 0 -16.029 5.445 4.913 0.00 0.00 H+0 HETATM 289 H UNK 0 -17.435 6.690 3.082 0.00 0.00 H+0 HETATM 290 H UNK 0 -18.111 4.914 3.530 0.00 0.00 H+0 HETATM 291 H UNK 0 -17.811 2.726 3.940 0.00 0.00 H+0 HETATM 292 H UNK 0 -16.893 5.456 1.471 0.00 0.00 H+0 HETATM 293 H UNK 0 -18.261 4.227 0.420 0.00 0.00 H+0 HETATM 294 H UNK 0 -11.100 -0.149 1.510 0.00 0.00 H+0 HETATM 295 H UNK 0 -8.647 -0.516 1.034 0.00 0.00 H+0 HETATM 296 H UNK 0 -4.209 0.820 0.253 0.00 0.00 H+0 HETATM 297 H UNK 0 -5.532 2.621 1.944 0.00 0.00 H+0 HETATM 298 H UNK 0 -7.250 3.060 0.404 0.00 0.00 H+0 HETATM 299 H UNK 0 -6.531 5.675 0.513 0.00 0.00 H+0 HETATM 300 H UNK 0 -7.003 4.677 1.944 0.00 0.00 H+0 HETATM 301 H UNK 0 -5.283 4.980 1.576 0.00 0.00 H+0 HETATM 302 H UNK 0 -7.021 3.827 -1.565 0.00 0.00 H+0 HETATM 303 H UNK 0 -2.924 5.027 1.114 0.00 0.00 H+0 HETATM 304 H UNK 0 -3.556 4.101 -1.716 0.00 0.00 H+0 HETATM 305 H UNK 0 -3.269 6.948 0.799 0.00 0.00 H+0 HETATM 306 H UNK 0 -4.349 9.070 0.573 0.00 0.00 H+0 HETATM 307 H UNK 0 -6.800 10.022 -1.153 0.00 0.00 H+0 HETATM 308 H UNK 0 -5.888 7.901 -3.204 0.00 0.00 H+0 HETATM 309 H UNK 0 -4.739 5.661 -2.953 0.00 0.00 H+0 HETATM 310 H UNK 0 0.178 4.471 -1.019 0.00 0.00 H+0 HETATM 311 H UNK 0 -0.471 4.922 1.392 0.00 0.00 H+0 HETATM 312 H UNK 0 -0.927 6.562 0.845 0.00 0.00 H+0 HETATM 313 H UNK 0 2.518 7.680 0.859 0.00 0.00 H+0 HETATM 314 H UNK 0 0.388 7.665 -1.292 0.00 0.00 H+0 HETATM 315 H UNK 0 -0.301 9.949 -0.862 0.00 0.00 H+0 HETATM 316 H UNK 0 -0.877 8.872 0.437 0.00 0.00 H+0 HETATM 317 H UNK 0 1.395 10.904 0.553 0.00 0.00 H+0 HETATM 318 H UNK 0 0.816 8.504 2.304 0.00 0.00 H+0 HETATM 319 H UNK 0 0.864 10.024 3.187 0.00 0.00 H+0 HETATM 320 H UNK 0 2.302 9.547 2.259 0.00 0.00 H+0 HETATM 321 H UNK 0 -1.076 11.458 0.649 0.00 0.00 H+0 HETATM 322 H UNK 0 -0.074 11.953 2.121 0.00 0.00 H+0 HETATM 323 H UNK 0 -1.125 10.505 2.155 0.00 0.00 H+0 HETATM 324 H UNK 0 3.776 10.021 -1.252 0.00 0.00 H+0 HETATM 325 H UNK 0 4.978 7.958 -0.791 0.00 0.00 H+0 HETATM 326 H UNK 0 4.784 9.381 -3.283 0.00 0.00 H+0 HETATM 327 H UNK 0 6.253 8.859 -2.460 0.00 0.00 H+0 HETATM 328 H UNK 0 5.401 7.755 -3.593 0.00 0.00 H+0 HETATM 329 H UNK 0 3.716 4.692 -1.662 0.00 0.00 H+0 HETATM 330 H UNK 0 5.930 5.463 -3.313 0.00 0.00 H+0 HETATM 331 H UNK 0 7.909 6.481 -2.837 0.00 0.00 H+0 HETATM 332 H UNK 0 9.488 7.562 -1.365 0.00 0.00 H+0 HETATM 333 H UNK 0 10.105 8.134 0.933 0.00 0.00 H+0 HETATM 334 H UNK 0 5.638 5.132 0.474 0.00 0.00 H+0 HETATM 335 H UNK 0 8.512 3.642 -1.422 0.00 0.00 H+0 HETATM 336 H UNK 0 10.970 2.829 -1.720 0.00 0.00 H+0 HETATM 337 H UNK 0 11.212 1.564 -2.953 0.00 0.00 H+0 HETATM 338 H UNK 0 -0.688 0.000 0.000 0.00 0.00 H+0 HETATM 339 H UNK 0 -0.690 0.000 0.000 0.00 0.00 H+0 CONECT 1 2 184 185 186 CONECT 2 1 3 4 187 CONECT 3 2 188 189 190 CONECT 4 2 5 191 192 CONECT 5 4 6 193 CONECT 6 5 7 194 CONECT 7 6 8 195 CONECT 8 7 9 196 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 197 CONECT 12 11 13 17 198 CONECT 13 12 14 199 200 CONECT 14 13 15 16 CONECT 15 14 201 202 CONECT 16 14 CONECT 17 12 18 19 CONECT 18 17 CONECT 19 17 20 203 CONECT 20 19 21 178 204 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 205 CONECT 24 23 25 32 206 CONECT 25 24 26 31 CONECT 26 25 27 207 CONECT 27 26 28 208 CONECT 28 27 29 30 CONECT 29 28 209 CONECT 30 28 31 210 CONECT 31 30 25 211 CONECT 32 24 33 34 CONECT 33 32 CONECT 34 32 35 212 CONECT 35 34 36 40 213 CONECT 36 35 37 214 215 CONECT 37 36 38 216 217 CONECT 38 37 39 218 219 CONECT 39 38 220 221 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 222 CONECT 43 42 44 47 223 CONECT 44 43 45 46 224 CONECT 45 44 225 226 227 CONECT 46 44 228 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 229 CONECT 50 49 51 58 230 CONECT 51 50 52 57 CONECT 52 51 53 231 CONECT 53 52 54 232 CONECT 54 53 55 56 CONECT 55 54 233 CONECT 56 54 57 234 CONECT 57 56 51 235 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 236 CONECT 61 60 62 69 237 CONECT 62 61 63 68 CONECT 63 62 64 238 CONECT 64 63 65 239 CONECT 65 64 66 67 CONECT 66 65 240 CONECT 67 65 68 241 CONECT 68 67 62 242 CONECT 69 61 70 71 CONECT 70 69 CONECT 71 69 72 243 CONECT 72 71 73 76 244 CONECT 73 72 74 75 245 CONECT 74 73 246 247 248 CONECT 75 73 249 CONECT 76 72 77 78 CONECT 77 76 CONECT 78 76 79 250 CONECT 79 78 80 87 251 CONECT 80 79 81 252 253 CONECT 81 80 82 86 CONECT 82 81 83 254 CONECT 83 82 84 255 CONECT 84 83 85 256 CONECT 85 84 86 257 CONECT 86 85 81 258 CONECT 87 79 88 89 CONECT 88 87 CONECT 89 87 90 259 CONECT 90 89 91 95 260 CONECT 91 90 92 261 262 CONECT 92 91 93 263 264 CONECT 93 92 94 265 266 CONECT 94 93 267 268 CONECT 95 90 96 97 CONECT 96 95 CONECT 97 95 98 269 CONECT 98 97 99 128 270 CONECT 99 98 100 127 CONECT 100 99 101 271 CONECT 101 100 102 272 CONECT 102 101 103 126 CONECT 103 102 104 CONECT 104 103 105 113 273 CONECT 105 104 106 CONECT 106 105 107 109 274 CONECT 107 106 108 275 276 CONECT 108 107 277 CONECT 109 106 110 111 278 CONECT 110 109 279 CONECT 111 109 112 113 280 CONECT 112 111 281 CONECT 113 111 114 104 282 CONECT 114 113 115 CONECT 115 114 116 124 283 CONECT 116 115 117 CONECT 117 116 118 120 284 CONECT 118 117 119 285 286 CONECT 119 118 287 CONECT 120 117 121 122 288 CONECT 121 120 289 CONECT 122 120 123 124 290 CONECT 123 122 291 CONECT 124 122 125 115 292 CONECT 125 124 293 CONECT 126 102 127 294 CONECT 127 126 99 295 CONECT 128 98 129 130 CONECT 129 128 CONECT 130 128 131 296 CONECT 131 130 132 135 297 CONECT 132 131 133 134 298 CONECT 133 132 299 300 301 CONECT 134 132 302 CONECT 135 131 136 137 CONECT 136 135 CONECT 137 135 138 303 CONECT 138 137 139 146 304 CONECT 139 138 140 145 CONECT 140 139 141 305 CONECT 141 140 142 306 CONECT 142 141 143 144 CONECT 143 142 307 CONECT 144 142 145 308 CONECT 145 144 139 309 CONECT 146 138 147 148 CONECT 147 146 CONECT 148 146 149 310 CONECT 149 148 150 311 312 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 153 313 CONECT 153 152 154 158 314 CONECT 154 153 155 315 316 CONECT 155 154 156 157 317 CONECT 156 155 318 319 320 CONECT 157 155 321 322 323 CONECT 158 153 159 160 CONECT 159 158 CONECT 160 158 161 324 CONECT 161 160 162 163 325 CONECT 162 161 326 327 328 CONECT 163 161 164 165 CONECT 164 163 CONECT 165 163 166 329 CONECT 166 165 167 175 330 CONECT 167 166 168 174 CONECT 168 167 169 331 CONECT 169 168 170 332 CONECT 170 169 171 172 CONECT 171 170 333 CONECT 172 170 173 174 CONECT 173 172 CONECT 174 172 167 334 CONECT 175 166 176 177 CONECT 176 175 CONECT 177 175 178 CONECT 178 177 179 20 335 CONECT 179 178 180 181 CONECT 180 179 336 337 CONECT 181 179 CONECT 182 338 CONECT 183 339 CONECT 184 1 CONECT 185 1 CONECT 186 1 CONECT 187 2 CONECT 188 3 CONECT 189 3 CONECT 190 3 CONECT 191 4 CONECT 192 4 CONECT 193 5 CONECT 194 6 CONECT 195 7 CONECT 196 8 CONECT 197 11 CONECT 198 12 CONECT 199 13 CONECT 200 13 CONECT 201 15 CONECT 202 15 CONECT 203 19 CONECT 204 20 CONECT 205 23 CONECT 206 24 CONECT 207 26 CONECT 208 27 CONECT 209 29 CONECT 210 30 CONECT 211 31 CONECT 212 34 CONECT 213 35 CONECT 214 36 CONECT 215 36 CONECT 216 37 CONECT 217 37 CONECT 218 38 CONECT 219 38 CONECT 220 39 CONECT 221 39 CONECT 222 42 CONECT 223 43 CONECT 224 44 CONECT 225 45 CONECT 226 45 CONECT 227 45 CONECT 228 46 CONECT 229 49 CONECT 230 50 CONECT 231 52 CONECT 232 53 CONECT 233 55 CONECT 234 56 CONECT 235 57 CONECT 236 60 CONECT 237 61 CONECT 238 63 CONECT 239 64 CONECT 240 66 CONECT 241 67 CONECT 242 68 CONECT 243 71 CONECT 244 72 CONECT 245 73 CONECT 246 74 CONECT 247 74 CONECT 248 74 CONECT 249 75 CONECT 250 78 CONECT 251 79 CONECT 252 80 CONECT 253 80 CONECT 254 82 CONECT 255 83 CONECT 256 84 CONECT 257 85 CONECT 258 86 CONECT 259 89 CONECT 260 90 CONECT 261 91 CONECT 262 91 CONECT 263 92 CONECT 264 92 CONECT 265 93 CONECT 266 93 CONECT 267 94 CONECT 268 94 CONECT 269 97 CONECT 270 98 CONECT 271 100 CONECT 272 101 CONECT 273 104 CONECT 274 106 CONECT 275 107 CONECT 276 107 CONECT 277 108 CONECT 278 109 CONECT 279 110 CONECT 280 111 CONECT 281 112 CONECT 282 113 CONECT 283 115 CONECT 284 117 CONECT 285 118 CONECT 286 118 CONECT 287 119 CONECT 288 120 CONECT 289 121 CONECT 290 122 CONECT 291 123 CONECT 292 124 CONECT 293 125 CONECT 294 126 CONECT 295 127 CONECT 296 130 CONECT 297 131 CONECT 298 132 CONECT 299 133 CONECT 300 133 CONECT 301 133 CONECT 302 134 CONECT 303 137 CONECT 304 138 CONECT 305 140 CONECT 306 141 CONECT 307 143 CONECT 308 144 CONECT 309 145 CONECT 310 148 CONECT 311 149 CONECT 312 149 CONECT 313 152 CONECT 314 153 CONECT 315 154 CONECT 316 154 CONECT 317 155 CONECT 318 156 CONECT 319 156 CONECT 320 156 CONECT 321 157 CONECT 322 157 CONECT 323 157 CONECT 324 160 CONECT 325 161 CONECT 326 162 CONECT 327 162 CONECT 328 162 CONECT 329 165 CONECT 330 166 CONECT 331 168 CONECT 332 169 CONECT 333 171 CONECT 334 174 CONECT 335 178 CONECT 336 180 CONECT 337 180 CONECT 338 182 CONECT 339 183 MASTER 0 0 0 0 0 0 0 0 339 0 692 0 END SMILES for NP0014155 (Ramoplanin A2)Cl[H].Cl[H].[H]OC1=C([H])C([H])=C(C([H])=C1[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@@]([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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C(=O)N([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])(O[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C1=C([H])C([H])=C(O[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])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0014155 (Ramoplanin A2)InChI=1S/C119H154ClN21O40.2ClH/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62;;/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166);2*1H/b11-9+,22-14-;;/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+;;/m1../s1 3D Structure for NP0014155 (Ramoplanin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C119H156Cl3N21O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2627.0100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2623.98840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-7-methylocta-2,4-dienamido]butanediamide dihydrochloride | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4E)-7-methylocta-2,4-dienamido]succinamide dihydrochloride | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | Cl.Cl.CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)C1=CC=C(O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@H](C)O)C1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC(Cl)=C(O)C=C1)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C119H154ClN21O40.2ClH/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62;;/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166);2*1H/b11-9+,22-14-;;/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+;;/m1../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MTAKEIJYZCQQGL-FUYHHWCWSA-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 | NPA028647 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64854070 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 91800099 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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