Showing NP-Card for Cypemycin (NP0022505)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:40:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022505 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cypemycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cypemycin is found in Streptomyces sp. OH-4156. Cypemycin was first documented in 1993 (PMID: 7802859). Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(2-{[(2Z)-2-[({1-[(2E)-2-({2-[({1-[(2E)-2-{[2-(dimethylamino)-1-hydroxypropylidene]amino}but-2-enoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene}amino)but-2-enoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-N-{[(2-hydroxy-1-{[(1Z)-1-[(2-methyl-1-{[(2Z)-5,8,11-trihydroxy-9-(2-methylpropyl)-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotrideca-2,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]prop-1-en-1-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022505 (Cypemycin)
Mrv1652307042108083D
302305 0 0 0 0 999 V2000
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M END
3D MOL for NP0022505 (Cypemycin)
RDKit 3D
302305 0 0 0 0 0 0 0 0999 V2000
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148302 1 0
M END
3D SDF for NP0022505 (Cypemycin)
Mrv1652307042108083D
302305 0 0 0 0 999 V2000
-1.8504 -5.3944 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -4.3821 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -3.4409 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -3.5346 1.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -3.5282 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -3.3804 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 -3.6699 3.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6675 -4.8848 3.9955 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9151 -4.4583 3.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -2.6328 4.4916 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 -2.6517 5.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3569 -3.7257 6.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 -1.4192 6.4508 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6185 -0.2374 5.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 0.3679 4.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -0.0735 3.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 1.5611 4.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 2.8587 4.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1831 2.9332 6.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5436 1.4585 2.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 2.0487 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1570 -1.3077 -8.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
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119121 1 0 0 0 0
121122 1 0 0 0 0
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125126 2 0 0 0 0
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128129 2 0 0 0 0
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130131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
130134 1 0 0 0 0
134135 1 0 0 0 0
135136 2 0 0 0 0
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139140 1 0 0 0 0
139141 1 0 0 0 0
137142 1 0 0 0 0
142143 1 0 0 0 0
143144 2 0 0 0 0
118145 1 0 0 0 0
145146 1 0 0 0 0
145147 1 0 0 0 0
147148 1 0 0 0 0
41 36 1 0 0 0 0
73 69 1 0 0 0 0
91 87 1 0 0 0 0
143122 1 0 0 0 0
1149 1 0 0 0 0
1150 1 0 0 0 0
1151 1 0 0 0 0
2152 1 0 0 0 0
4153 1 0 0 0 0
7154 1 6 0 0 0
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10158 1 0 0 0 0
13159 1 0 0 0 0
13160 1 0 0 0 0
14161 1 0 0 0 0
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26170 1 6 0 0 0
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31173 1 0 0 0 0
34174 1 1 0 0 0
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39179 1 0 0 0 0
40180 1 0 0 0 0
41181 1 0 0 0 0
42182 1 0 0 0 0
45183 1 6 0 0 0
46184 1 0 0 0 0
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47186 1 0 0 0 0
47187 1 0 0 0 0
49188 1 0 0 0 0
49189 1 0 0 0 0
51190 1 0 0 0 0
54191 1 6 0 0 0
55192 1 0 0 0 0
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55194 1 0 0 0 0
56195 1 0 0 0 0
59196 1 1 0 0 0
60197 1 0 0 0 0
64198 1 0 0 0 0
65199 1 0 0 0 0
65200 1 0 0 0 0
65201 1 0 0 0 0
66202 1 0 0 0 0
69203 1 1 0 0 0
70204 1 0 0 0 0
70205 1 0 0 0 0
71206 1 0 0 0 0
71207 1 0 0 0 0
72208 1 0 0 0 0
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79214 1 0 0 0 0
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83216 1 0 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
84219 1 0 0 0 0
87220 1 6 0 0 0
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89223 1 0 0 0 0
89224 1 0 0 0 0
90225 1 0 0 0 0
90226 1 0 0 0 0
95227 1 0 0 0 0
96228 1 0 0 0 0
96229 1 0 0 0 0
96230 1 0 0 0 0
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100232 1 1 0 0 0
101233 1 0 0 0 0
101234 1 0 0 0 0
101235 1 0 0 0 0
103236 1 0 0 0 0
103237 1 0 0 0 0
103238 1 0 0 0 0
104239 1 0 0 0 0
104240 1 0 0 0 0
104241 1 0 0 0 0
105242 1 1 0 0 0
106243 1 0 0 0 0
106244 1 0 0 0 0
106245 1 0 0 0 0
107246 1 0 0 0 0
107247 1 0 0 0 0
107248 1 0 0 0 0
108249 1 6 0 0 0
109250 1 0 0 0 0
109251 1 0 0 0 0
109252 1 0 0 0 0
110253 1 0 0 0 0
110254 1 0 0 0 0
110255 1 0 0 0 0
111256 1 1 0 0 0
112257 1 0 0 0 0
112258 1 0 0 0 0
112259 1 0 0 0 0
113260 1 0 0 0 0
113261 1 0 0 0 0
114262 1 0 0 0 0
114263 1 0 0 0 0
114264 1 0 0 0 0
117265 1 0 0 0 0
118266 1 6 0 0 0
121267 1 0 0 0 0
122268 1 6 0 0 0
123269 1 0 0 0 0
123270 1 0 0 0 0
125271 1 0 0 0 0
126272 1 0 0 0 0
127273 1 0 0 0 0
130274 1 1 0 0 0
131275 1 1 0 0 0
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132277 1 0 0 0 0
132278 1 0 0 0 0
133279 1 0 0 0 0
133280 1 0 0 0 0
133281 1 0 0 0 0
134282 1 0 0 0 0
137283 1 6 0 0 0
138284 1 0 0 0 0
138285 1 0 0 0 0
139286 1 6 0 0 0
140287 1 0 0 0 0
140288 1 0 0 0 0
140289 1 0 0 0 0
141290 1 0 0 0 0
141291 1 0 0 0 0
141292 1 0 0 0 0
142293 1 0 0 0 0
145294 1 6 0 0 0
146295 1 0 0 0 0
146296 1 0 0 0 0
146297 1 0 0 0 0
147298 1 0 0 0 0
147299 1 0 0 0 0
148300 1 0 0 0 0
148301 1 0 0 0 0
148302 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022505
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([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(\N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])=C(/[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C([H])=C([H])/SC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C99H154N24O24S/c1-22-54(15)78(97(145)115-69-49-148-44-41-102-93(141)75(51(9)10)116-87(135)66(45-50(7)8)113-90(69)138)119-85(133)60(24-3)107-89(137)68(48-124)106-74(127)47-103-83(131)64(37-39-72(100)125)112-96(144)79(55(16)23-2)120-95(143)77(53(13)14)118-88(136)67(46-59-33-29-28-30-34-59)114-86(134)65(38-40-73(101)126)111-81(129)57(18)105-94(142)76(52(11)12)117-84(132)61(25-4)108-92(140)71-36-32-43-123(71)98(146)62(26-5)109-80(128)56(17)104-91(139)70-35-31-42-122(70)99(147)63(27-6)110-82(130)58(19)121(20)21/h24-30,33-34,41,44,50-58,64-71,75-79,124H,22-23,31-32,35-40,42-43,45-49H2,1-21H3,(H2,100,125)(H2,101,126)(H,102,141)(H,103,131)(H,104,139)(H,105,142)(H,106,127)(H,107,137)(H,108,140)(H,109,128)(H,110,130)(H,111,129)(H,112,144)(H,113,138)(H,114,134)(H,115,145)(H,116,135)(H,117,132)(H,118,136)(H,119,133)(H,120,143)/b44-41-,60-24-,61-25-,62-26+,63-27+/t54-,55-,56-,57+,58-,64-,65-,66+,67+,68-,69+,70-,71-,75+,76+,77-,78-,79-/m0/s1
> <INCHI_KEY>
TYVRUMCYJWCOOO-RKEGDLLCSA-N
> <FORMULA>
C99H154N24O24S
> <MOLECULAR_WEIGHT>
2096.53
> <EXACT_MASS>
2095.128853109
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
302
> <JCHEM_AVERAGE_POLARIZABILITY>
221.70519360201024
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-[({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1S,2S)-2-methyl-1-{[(2Z,6R,9R,12S)-9-(2-methylpropyl)-5,8,11-trioxo-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2S)-1-[(2E)-2-[(2S)-2-{[(2S)-1-[(2E)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-methylbutanamido]propanamido]pentanediamide
> <JCHEM_LOGP>
-4.9103269633333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.441632963083393
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.82523317431636
> <JCHEM_PKA_STRONGEST_BASIC>
7.5638737144759425
> <JCHEM_POLAR_SURFACE_AREA>
703.17
> <JCHEM_REFRACTIVITY>
547.7562
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-[({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1S,2S)-1-{[(2Z,6R,9R,12S)-6-isopropyl-9-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2S)-1-[(2E)-2-[(2S)-2-{[(2S)-1-[(2E)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-methylbutanamido]propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022505 (Cypemycin)
RDKit 3D
302305 0 0 0 0 0 0 0 0999 V2000
-1.8504 -5.3944 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -4.3821 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -3.4409 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -3.5346 1.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -3.5282 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -3.3804 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 -3.6699 3.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6675 -4.8848 3.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -4.4583 3.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -2.6328 4.4916 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 -2.6517 5.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3569 -3.7257 6.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 -1.4192 6.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -0.2374 5.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 0.3679 4.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -0.0735 3.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 1.5611 4.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8428 2.8587 4.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 2.9332 6.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8817 4.2136 6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 4.5689 7.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 4.9670 5.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 1.4585 2.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 2.0487 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 2.6901 3.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 2.0178 1.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9708 2.4180 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.8949 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 0.9537 -1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 2.2798 -2.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1585 1.6465 -3.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 0.7476 -4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 0.4791 -4.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 0.1408 -5.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6061 0.8184 -5.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 0.3911 -6.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -0.5876 -6.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 -0.9014 -7.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 -0.2789 -8.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 0.7206 -8.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 1.0187 -7.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 0.0717 -6.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -1.0995 -6.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -2.1932 -6.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 -1.3077 -8.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4962 -1.3158 -9.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 -0.1264 -9.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 -0.4846 -11.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 0.4034 -11.8986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -1.6255 -11.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 -2.6848 -7.8668 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 -2.9487 -6.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -1.9585 -6.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -4.2285 -6.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7810 -4.1548 -7.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 -4.6574 -5.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 -4.3265 -4.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -3.5113 -4.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -4.9843 -2.9988 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5492 -4.1764 -1.8791 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -4.4207 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -5.2325 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 -3.6021 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 -2.7089 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6597 -1.8180 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -3.9090 1.7649 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -3.2909 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 -2.0176 3.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -3.9118 4.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1845 -4.4793 3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 -3.6102 4.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -2.6002 5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -2.9158 5.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -2.4513 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 -3.1780 5.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -1.4734 6.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -0.5763 7.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -0.3350 7.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 -1.4445 7.3097 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -1.2798 6.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 -1.1711 5.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4453 -1.2364 6.7978 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8474 0.2710 6.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3413 -1.8748 5.8992 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0063 -1.2236 4.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -0.0246 4.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9425 -2.0557 4.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2324 -2.1827 4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1015 -1.1115 4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3195 -0.3876 3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3583 -1.4444 2.8067 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1003 -1.5961 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 -0.7485 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2405 -2.5264 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1695 -2.4990 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 -1.5358 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4658 -3.5000 1.4205 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8556 -4.6236 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8758 -4.9600 -0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0718 -5.5298 1.8009 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0166 -5.9523 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4731 -6.5998 1.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3758 -7.4800 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 -7.3212 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -6.2568 -3.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3978 -7.1076 -4.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -5.8454 -3.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 3.7343 -2.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4273 4.5849 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 4.2726 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 1.0588 2.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9439 -0.1611 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 0.9593 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 0.1776 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 -2.5444 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -2.7256 -2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 -1.4771 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 -0.6915 -1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7796 0.7592 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 1.2110 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 1.6679 -1.5423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 3.1104 -1.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3547 3.5749 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 5.3222 -1.1985 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 5.7779 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 6.9789 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 8.1185 -0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 8.3255 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 8.9012 -1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 7.9824 0.3206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5407 8.7334 1.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022505 (Cypemycin)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 -1.850 -5.394 -0.436 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.762 -4.382 -0.974 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.371 -3.441 -0.213 0.00 0.00 C+0 HETATM 4 N UNK 0 -3.041 -3.535 1.147 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.956 -3.528 2.208 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.210 -3.380 1.935 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.644 -3.670 3.633 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.668 -4.885 3.995 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.915 -4.458 3.729 0.00 0.00 O+0 HETATM 10 N UNK 0 -4.103 -2.633 4.492 0.00 0.00 N+0 HETATM 11 C UNK 0 -4.867 -2.652 5.644 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.357 -3.726 6.157 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.223 -1.419 6.451 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.619 -0.237 5.925 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.813 0.368 4.677 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.623 -0.074 3.821 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.049 1.561 4.316 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.843 2.859 4.538 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.183 2.933 6.014 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.882 4.214 6.240 0.00 0.00 C+0 HETATM 21 N UNK 0 -6.272 4.569 7.561 0.00 0.00 N+0 HETATM 22 O UNK 0 -6.119 4.967 5.278 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.544 1.458 2.985 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.283 2.049 2.620 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.730 2.690 3.618 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.622 2.018 1.408 0.00 0.00 C+0 HETATM 27 N UNK 0 -0.971 2.418 0.316 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.141 1.895 -0.994 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.010 0.954 -1.087 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.482 2.280 -2.209 0.00 0.00 C+0 HETATM 31 N UNK 0 -1.159 1.647 -3.338 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.513 0.748 -4.238 0.00 0.00 C+0 HETATM 33 O UNK 0 0.683 0.479 -4.074 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.307 0.141 -5.387 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.606 0.818 -5.534 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.520 0.391 -6.588 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.481 -0.588 -6.402 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.311 -0.901 -7.428 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.221 -0.279 -8.630 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.265 0.721 -8.876 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.446 1.019 -7.836 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.428 0.072 -6.524 0.00 0.00 N+0 HETATM 43 C UNK 0 0.224 -1.099 -6.919 0.00 0.00 C+0 HETATM 44 O UNK 0 0.025 -2.193 -6.221 0.00 0.00 O+0 HETATM 45 C UNK 0 1.157 -1.308 -8.046 0.00 0.00 C+0 HETATM 46 C UNK 0 0.496 -1.316 -9.355 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.274 -0.126 -9.815 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.809 -0.485 -11.178 0.00 0.00 C+0 HETATM 49 N UNK 0 -1.639 0.403 -11.899 0.00 0.00 N+0 HETATM 50 O UNK 0 -0.479 -1.626 -11.653 0.00 0.00 O+0 HETATM 51 N UNK 0 1.718 -2.685 -7.867 0.00 0.00 N+0 HETATM 52 C UNK 0 2.674 -2.949 -6.883 0.00 0.00 C+0 HETATM 53 O UNK 0 3.018 -1.958 -6.098 0.00 0.00 O+0 HETATM 54 C UNK 0 3.297 -4.229 -6.685 0.00 0.00 C+0 HETATM 55 C UNK 0 4.781 -4.155 -7.171 0.00 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0.00 C+0 HETATM 95 C UNK 0 9.169 -2.499 -0.600 0.00 0.00 C+0 HETATM 96 C UNK 0 9.959 -1.536 -1.428 0.00 0.00 C+0 HETATM 97 N UNK 0 8.466 -3.500 1.421 0.00 0.00 N+0 HETATM 98 C UNK 0 7.856 -4.624 0.832 0.00 0.00 C+0 HETATM 99 O UNK 0 7.876 -4.960 -0.337 0.00 0.00 O+0 HETATM 100 C UNK 0 7.072 -5.530 1.801 0.00 0.00 C+0 HETATM 101 C UNK 0 8.017 -5.952 2.891 0.00 0.00 C+0 HETATM 102 N UNK 0 6.473 -6.600 1.068 0.00 0.00 N+0 HETATM 103 C UNK 0 7.376 -7.480 0.399 0.00 0.00 C+0 HETATM 104 C UNK 0 5.550 -7.321 1.900 0.00 0.00 C+0 HETATM 105 C UNK 0 4.948 -6.257 -3.097 0.00 0.00 C+0 HETATM 106 C UNK 0 4.398 -7.108 -4.221 0.00 0.00 C+0 HETATM 107 C UNK 0 6.379 -5.845 -3.417 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.215 3.734 -2.451 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.427 4.585 -2.415 0.00 0.00 C+0 HETATM 110 C UNK 0 1.013 4.273 -1.780 0.00 0.00 C+0 HETATM 111 C UNK 0 -0.298 1.059 2.048 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.944 -0.161 2.539 0.00 0.00 C+0 HETATM 113 C UNK 0 0.682 0.959 0.973 0.00 0.00 C+0 HETATM 114 C UNK 0 1.923 0.178 1.422 0.00 0.00 C+0 HETATM 115 C UNK 0 -4.282 -2.544 -0.878 0.00 0.00 C+0 HETATM 116 O UNK 0 -4.466 -2.726 -2.138 0.00 0.00 O+0 HETATM 117 N UNK 0 -5.010 -1.477 -0.281 0.00 0.00 N+0 HETATM 118 C UNK 0 -5.943 -0.692 -1.078 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.780 0.759 -0.923 0.00 0.00 C+0 HETATM 120 O UNK 0 -4.847 1.211 -0.194 0.00 0.00 O+0 HETATM 121 N UNK 0 -6.600 1.668 -1.542 0.00 0.00 N+0 HETATM 122 C UNK 0 -6.625 3.110 -1.566 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.355 3.575 -0.886 0.00 0.00 C+0 HETATM 124 S UNK 0 -4.958 5.322 -1.198 0.00 0.00 S+0 HETATM 125 C UNK 0 -3.664 5.778 -0.067 0.00 0.00 C+0 HETATM 126 C UNK 0 -3.318 6.979 0.291 0.00 0.00 C+0 HETATM 127 N UNK 0 -3.991 8.118 -0.232 0.00 0.00 N+0 HETATM 128 C UNK 0 -5.349 8.325 -0.504 0.00 0.00 C+0 HETATM 129 O UNK 0 -5.691 8.901 -1.627 0.00 0.00 O+0 HETATM 130 C UNK 0 -6.529 7.982 0.321 0.00 0.00 C+0 HETATM 131 C UNK 0 -6.541 8.733 1.665 0.00 0.00 C+0 HETATM 132 C UNK 0 -5.301 8.356 2.425 0.00 0.00 C+0 HETATM 133 C UNK 0 -6.704 10.202 1.487 0.00 0.00 C+0 HETATM 134 N UNK 0 -7.765 8.248 -0.391 0.00 0.00 N+0 HETATM 135 C UNK 0 -8.796 7.356 -0.736 0.00 0.00 C+0 HETATM 136 O UNK 0 -9.941 7.608 -0.261 0.00 0.00 O+0 HETATM 137 C UNK 0 -8.653 6.148 -1.604 0.00 0.00 C+0 HETATM 138 C UNK 0 -7.963 6.349 -2.891 0.00 0.00 C+0 HETATM 139 C UNK 0 -8.687 7.265 -3.818 0.00 0.00 C+0 HETATM 140 C UNK 0 -8.920 8.666 -3.333 0.00 0.00 C+0 HETATM 141 C UNK 0 -7.766 7.446 -5.067 0.00 0.00 C+0 HETATM 142 N UNK 0 -8.308 4.988 -0.834 0.00 0.00 N+0 HETATM 143 C UNK 0 -7.854 3.721 -1.124 0.00 0.00 C+0 HETATM 144 O UNK 0 -8.762 2.745 -0.967 0.00 0.00 O+0 HETATM 145 C UNK 0 -7.350 -1.179 -0.965 0.00 0.00 C+0 HETATM 146 C UNK 0 -7.423 -2.628 -1.487 0.00 0.00 C+0 HETATM 147 C UNK 0 -7.877 -1.250 0.435 0.00 0.00 C+0 HETATM 148 C UNK 0 -7.913 0.038 1.191 0.00 0.00 C+0 HETATM 149 H UNK 0 -1.393 -6.014 -1.252 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.429 -6.088 0.201 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.975 -4.987 0.110 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-1.113 0.00 0.00 H+0 HETATM 228 H UNK 0 9.583 -0.540 -1.197 0.00 0.00 H+0 HETATM 229 H UNK 0 11.043 -1.673 -1.292 0.00 0.00 H+0 HETATM 230 H UNK 0 9.721 -1.780 -2.521 0.00 0.00 H+0 HETATM 231 H UNK 0 8.271 -3.375 2.472 0.00 0.00 H+0 HETATM 232 H UNK 0 6.276 -4.908 2.237 0.00 0.00 H+0 HETATM 233 H UNK 0 7.557 -6.795 3.430 0.00 0.00 H+0 HETATM 234 H UNK 0 9.041 -6.171 2.530 0.00 0.00 H+0 HETATM 235 H UNK 0 8.013 -5.104 3.645 0.00 0.00 H+0 HETATM 236 H UNK 0 7.208 -8.508 0.780 0.00 0.00 H+0 HETATM 237 H UNK 0 7.201 -7.387 -0.700 0.00 0.00 H+0 HETATM 238 H UNK 0 8.444 -7.223 0.558 0.00 0.00 H+0 HETATM 239 H UNK 0 4.911 -7.951 1.247 0.00 0.00 H+0 HETATM 240 H UNK 0 4.929 -6.598 2.503 0.00 0.00 H+0 HETATM 241 H UNK 0 6.136 -7.929 2.620 0.00 0.00 H+0 HETATM 242 H UNK 0 4.899 -6.825 -2.167 0.00 0.00 H+0 HETATM 243 H UNK 0 4.590 -6.670 -5.202 0.00 0.00 H+0 HETATM 244 H UNK 0 4.922 -8.112 -4.234 0.00 0.00 H+0 HETATM 245 H UNK 0 3.316 -7.346 -4.045 0.00 0.00 H+0 HETATM 246 H UNK 0 6.524 -4.772 -3.187 0.00 0.00 H+0 HETATM 247 H UNK 0 7.093 -6.481 -2.878 0.00 0.00 H+0 HETATM 248 H UNK 0 6.553 -5.934 -4.512 0.00 0.00 H+0 HETATM 249 H UNK 0 0.077 3.725 -3.585 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.358 4.036 -2.157 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.254 5.317 -1.556 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.519 5.229 -3.308 0.00 0.00 H+0 HETATM 253 H UNK 0 1.730 3.482 -1.485 0.00 0.00 H+0 HETATM 254 H UNK 0 1.595 4.912 -2.499 0.00 0.00 H+0 HETATM 255 H UNK 0 0.762 4.923 -0.940 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.028 1.761 2.829 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.315 -1.036 2.244 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.905 -0.317 1.988 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.105 -0.130 3.638 0.00 0.00 H+0 HETATM 260 H UNK 0 0.347 0.392 0.077 0.00 0.00 H+0 HETATM 261 H UNK 0 1.081 1.927 0.585 0.00 0.00 H+0 HETATM 262 H UNK 0 1.928 -0.852 1.045 0.00 0.00 H+0 HETATM 263 H UNK 0 2.052 0.275 2.519 0.00 0.00 H+0 HETATM 264 H UNK 0 2.811 0.707 0.985 0.00 0.00 H+0 HETATM 265 H UNK 0 -4.862 -1.226 0.698 0.00 0.00 H+0 HETATM 266 H UNK 0 -5.639 -0.911 -2.163 0.00 0.00 H+0 HETATM 267 H UNK 0 -7.385 1.253 -2.152 0.00 0.00 H+0 HETATM 268 H UNK 0 -6.412 3.392 -2.654 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.464 3.477 0.202 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.488 2.936 -1.174 0.00 0.00 H+0 HETATM 271 H UNK 0 -3.069 4.945 0.412 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.483 7.062 1.008 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.369 8.940 -0.437 0.00 0.00 H+0 HETATM 274 H UNK 0 -6.478 6.931 0.691 0.00 0.00 H+0 HETATM 275 H UNK 0 -7.388 8.354 2.261 0.00 0.00 H+0 HETATM 276 H UNK 0 -5.398 8.617 3.528 0.00 0.00 H+0 HETATM 277 H UNK 0 -4.446 8.941 2.096 0.00 0.00 H+0 HETATM 278 H UNK 0 -5.152 7.248 2.447 0.00 0.00 H+0 HETATM 279 H UNK 0 -6.030 10.636 0.712 0.00 0.00 H+0 HETATM 280 H UNK 0 -6.467 10.671 2.490 0.00 0.00 H+0 HETATM 281 H UNK 0 -7.757 10.470 1.277 0.00 0.00 H+0 HETATM 282 H UNK 0 -7.901 9.275 -0.653 0.00 0.00 H+0 HETATM 283 H UNK 0 -9.770 5.996 -1.991 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.949 6.806 -2.765 0.00 0.00 H+0 HETATM 285 H UNK 0 -7.820 5.338 -3.342 0.00 0.00 H+0 HETATM 286 H UNK 0 -9.609 6.810 -4.253 0.00 0.00 H+0 HETATM 287 H UNK 0 -7.973 9.146 -3.023 0.00 0.00 H+0 HETATM 288 H UNK 0 -9.660 8.809 -2.553 0.00 0.00 H+0 HETATM 289 H UNK 0 -9.275 9.315 -4.191 0.00 0.00 H+0 HETATM 290 H UNK 0 -8.414 8.042 -5.759 0.00 0.00 H+0 HETATM 291 H UNK 0 -7.600 6.442 -5.446 0.00 0.00 H+0 HETATM 292 H UNK 0 -6.909 8.013 -4.738 0.00 0.00 H+0 HETATM 293 H UNK 0 -8.453 5.158 0.226 0.00 0.00 H+0 HETATM 294 H UNK 0 -8.029 -0.598 -1.585 0.00 0.00 H+0 HETATM 295 H UNK 0 -8.503 -2.937 -1.427 0.00 0.00 H+0 HETATM 296 H UNK 0 -7.147 -2.700 -2.543 0.00 0.00 H+0 HETATM 297 H UNK 0 -6.821 -3.320 -0.894 0.00 0.00 H+0 HETATM 298 H UNK 0 -7.405 -2.020 1.076 0.00 0.00 H+0 HETATM 299 H UNK 0 -8.953 -1.577 0.329 0.00 0.00 H+0 HETATM 300 H UNK 0 -8.712 0.700 0.817 0.00 0.00 H+0 HETATM 301 H UNK 0 -8.265 -0.221 2.233 0.00 0.00 H+0 HETATM 302 H UNK 0 -6.979 0.564 1.310 0.00 0.00 H+0 CONECT 1 2 149 150 151 CONECT 2 1 3 152 CONECT 3 2 4 115 CONECT 4 3 5 153 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 154 CONECT 8 7 9 155 156 CONECT 9 8 157 CONECT 10 7 11 158 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 159 160 CONECT 14 13 15 161 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 23 162 CONECT 18 17 19 163 164 CONECT 19 18 20 165 166 CONECT 20 19 21 22 CONECT 21 20 167 168 CONECT 22 20 CONECT 23 17 24 169 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 111 170 CONECT 27 26 28 171 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 108 172 CONECT 31 30 32 173 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 174 CONECT 35 34 36 175 176 CONECT 36 35 37 41 CONECT 37 36 38 177 CONECT 38 37 39 178 CONECT 39 38 40 179 CONECT 40 39 41 180 CONECT 41 40 36 181 CONECT 42 34 43 182 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 51 183 CONECT 46 45 47 184 185 CONECT 47 46 48 186 187 CONECT 48 47 49 50 CONECT 49 48 188 189 CONECT 50 48 CONECT 51 45 52 190 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 191 CONECT 55 54 192 193 194 CONECT 56 54 57 195 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 105 196 CONECT 60 59 61 197 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 66 CONECT 64 63 65 198 CONECT 65 64 199 200 201 CONECT 66 63 67 202 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 73 203 CONECT 70 69 71 204 205 CONECT 71 70 72 206 207 CONECT 72 71 73 208 209 CONECT 73 72 74 69 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 79 CONECT 77 76 78 210 CONECT 78 77 211 212 213 CONECT 79 76 80 214 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 215 CONECT 83 82 216 217 218 CONECT 84 82 85 219 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 91 220 CONECT 88 87 89 221 222 CONECT 89 88 90 223 224 CONECT 90 89 91 225 226 CONECT 91 90 92 87 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 97 CONECT 95 94 96 227 CONECT 96 95 228 229 230 CONECT 97 94 98 231 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 102 232 CONECT 101 100 233 234 235 CONECT 102 100 103 104 CONECT 103 102 236 237 238 CONECT 104 102 239 240 241 CONECT 105 59 106 107 242 CONECT 106 105 243 244 245 CONECT 107 105 246 247 248 CONECT 108 30 109 110 249 CONECT 109 108 250 251 252 CONECT 110 108 253 254 255 CONECT 111 26 112 113 256 CONECT 112 111 257 258 259 CONECT 113 111 114 260 261 CONECT 114 113 262 263 264 CONECT 115 3 116 117 CONECT 116 115 CONECT 117 115 118 265 CONECT 118 117 119 145 266 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 267 CONECT 122 121 123 143 268 CONECT 123 122 124 269 270 CONECT 124 123 125 CONECT 125 124 126 271 CONECT 126 125 127 272 CONECT 127 126 128 273 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 134 274 CONECT 131 130 132 133 275 CONECT 132 131 276 277 278 CONECT 133 131 279 280 281 CONECT 134 130 135 282 CONECT 135 134 136 137 CONECT 136 135 CONECT 137 135 138 142 283 CONECT 138 137 139 284 285 CONECT 139 138 140 141 286 CONECT 140 139 287 288 289 CONECT 141 139 290 291 292 CONECT 142 137 143 293 CONECT 143 142 144 122 CONECT 144 143 CONECT 145 118 146 147 294 CONECT 146 145 295 296 297 CONECT 147 145 148 298 299 CONECT 148 147 300 301 302 CONECT 149 1 CONECT 150 1 CONECT 151 1 CONECT 152 2 CONECT 153 4 CONECT 154 7 CONECT 155 8 CONECT 156 8 CONECT 157 9 CONECT 158 10 CONECT 159 13 CONECT 160 13 CONECT 161 14 CONECT 162 17 CONECT 163 18 CONECT 164 18 CONECT 165 19 CONECT 166 19 CONECT 167 21 CONECT 168 21 CONECT 169 23 CONECT 170 26 CONECT 171 27 CONECT 172 30 CONECT 173 31 CONECT 174 34 CONECT 175 35 CONECT 176 35 CONECT 177 37 CONECT 178 38 CONECT 179 39 CONECT 180 40 CONECT 181 41 CONECT 182 42 CONECT 183 45 CONECT 184 46 CONECT 185 46 CONECT 186 47 CONECT 187 47 CONECT 188 49 CONECT 189 49 CONECT 190 51 CONECT 191 54 CONECT 192 55 CONECT 193 55 CONECT 194 55 CONECT 195 56 CONECT 196 59 CONECT 197 60 CONECT 198 64 CONECT 199 65 CONECT 200 65 CONECT 201 65 CONECT 202 66 CONECT 203 69 CONECT 204 70 CONECT 205 70 CONECT 206 71 CONECT 207 71 CONECT 208 72 CONECT 209 72 CONECT 210 77 CONECT 211 78 CONECT 212 78 CONECT 213 78 CONECT 214 79 CONECT 215 82 CONECT 216 83 CONECT 217 83 CONECT 218 83 CONECT 219 84 CONECT 220 87 CONECT 221 88 CONECT 222 88 CONECT 223 89 CONECT 224 89 CONECT 225 90 CONECT 226 90 CONECT 227 95 CONECT 228 96 CONECT 229 96 CONECT 230 96 CONECT 231 97 CONECT 232 100 CONECT 233 101 CONECT 234 101 CONECT 235 101 CONECT 236 103 CONECT 237 103 CONECT 238 103 CONECT 239 104 CONECT 240 104 CONECT 241 104 CONECT 242 105 CONECT 243 106 CONECT 244 106 CONECT 245 106 CONECT 246 107 CONECT 247 107 CONECT 248 107 CONECT 249 108 CONECT 250 109 CONECT 251 109 CONECT 252 109 CONECT 253 110 CONECT 254 110 CONECT 255 110 CONECT 256 111 CONECT 257 112 CONECT 258 112 CONECT 259 112 CONECT 260 113 CONECT 261 113 CONECT 262 114 CONECT 263 114 CONECT 264 114 CONECT 265 117 CONECT 266 118 CONECT 267 121 CONECT 268 122 CONECT 269 123 CONECT 270 123 CONECT 271 125 CONECT 272 126 CONECT 273 127 CONECT 274 130 CONECT 275 131 CONECT 276 132 CONECT 277 132 CONECT 278 132 CONECT 279 133 CONECT 280 133 CONECT 281 133 CONECT 282 134 CONECT 283 137 CONECT 284 138 CONECT 285 138 CONECT 286 139 CONECT 287 140 CONECT 288 140 CONECT 289 140 CONECT 290 141 CONECT 291 141 CONECT 292 141 CONECT 293 142 CONECT 294 145 CONECT 295 146 CONECT 296 146 CONECT 297 146 CONECT 298 147 CONECT 299 147 CONECT 300 148 CONECT 301 148 CONECT 302 148 MASTER 0 0 0 0 0 0 0 0 302 0 610 0 END SMILES for NP0022505 (Cypemycin)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([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(\N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])=C(/[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C([H])=C([H])/SC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022505 (Cypemycin)InChI=1S/C99H154N24O24S/c1-22-54(15)78(97(145)115-69-49-148-44-41-102-93(141)75(51(9)10)116-87(135)66(45-50(7)8)113-90(69)138)119-85(133)60(24-3)107-89(137)68(48-124)106-74(127)47-103-83(131)64(37-39-72(100)125)112-96(144)79(55(16)23-2)120-95(143)77(53(13)14)118-88(136)67(46-59-33-29-28-30-34-59)114-86(134)65(38-40-73(101)126)111-81(129)57(18)105-94(142)76(52(11)12)117-84(132)61(25-4)108-92(140)71-36-32-43-123(71)98(146)62(26-5)109-80(128)56(17)104-91(139)70-35-31-42-122(70)99(147)63(27-6)110-82(130)58(19)121(20)21/h24-30,33-34,41,44,50-58,64-71,75-79,124H,22-23,31-32,35-40,42-43,45-49H2,1-21H3,(H2,100,125)(H2,101,126)(H,102,141)(H,103,131)(H,104,139)(H,105,142)(H,106,127)(H,107,137)(H,108,140)(H,109,128)(H,110,130)(H,111,129)(H,112,144)(H,113,138)(H,114,134)(H,115,145)(H,116,135)(H,117,132)(H,118,136)(H,119,133)(H,120,143)/b44-41-,60-24-,61-25-,62-26+,63-27+/t54-,55-,56-,57+,58-,64-,65-,66+,67+,68-,69+,70-,71-,75+,76+,77-,78-,79-/m0/s1 3D Structure for NP0022505 (Cypemycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C99H154N24O24S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2096.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2095.12885 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-[({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1S,2S)-2-methyl-1-{[(2Z,6R,9R,12S)-9-(2-methylpropyl)-5,8,11-trioxo-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2S)-1-[(2E)-2-[(2S)-2-{[(2S)-1-[(2E)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-methylbutanamido]propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-[({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1S,2S)-1-{[(2Z,6R,9R,12S)-6-isopropyl-9-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2S)-1-[(2E)-2-[(2S)-2-{[(2S)-1-[(2E)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-methylbutanamido]propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(\NC(=O)C1CCCN1C(=O)C(\NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(\NC(=O)C(C)N(C)C)=C/C)=C/C)=C\C)C(C)C)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)N\C(=C/C)C(=O)NC(C(C)CC)C(=O)NC1CS\C=C/NC(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C99H154N24O24S/c1-22-54(15)78(97(145)115-69-49-148-44-41-102-93(141)75(51(9)10)116-87(135)66(45-50(7)8)113-90(69)138)119-85(133)60(24-3)107-89(137)68(48-124)106-74(127)47-103-83(131)64(37-39-72(100)125)112-96(144)79(55(16)23-2)120-95(143)77(53(13)14)118-88(136)67(46-59-33-29-28-30-34-59)114-86(134)65(38-40-73(101)126)111-81(129)57(18)105-94(142)76(52(11)12)117-84(132)61(25-4)108-92(140)71-36-32-43-123(71)98(146)62(26-5)109-80(128)56(17)104-91(139)70-35-31-42-122(70)99(147)63(27-6)110-82(130)58(19)121(20)21/h24-30,33-34,41,44,50-58,64-71,75-79,124H,22-23,31-32,35-40,42-43,45-49H2,1-21H3,(H2,100,125)(H2,101,126)(H,102,141)(H,103,131)(H,104,139)(H,105,142)(H,106,127)(H,107,137)(H,108,140)(H,109,128)(H,110,130)(H,111,129)(H,112,144)(H,113,138)(H,114,134)(H,115,145)(H,116,135)(H,117,132)(H,118,136)(H,119,133)(H,120,143)/b44-41-,60-24-,61-25-,62-26+,63-27+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TYVRUMCYJWCOOO-RKEGDLLCSA-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 | NPA012286 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444223 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586517 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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