Showing NP-Card for Bovicin HJ50 (NP0085566)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:03:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:03:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bovicin HJ50 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bovicin HJ50 is found in Streptococcus bovis HJ50. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085566 (Bovicin HJ50)
Mrv1652304292208032D
244249 0 0 1 0 999 V2000
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M END
3D SDF for NP0085566 (Bovicin HJ50)
Mrv1652304292208032D
244249 0 0 1 0 999 V2000
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 1 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
57 65 2 0 0 0 0
56 66 1 1 0 0 0
66 67 1 0 0 0 0
54 68 2 0 0 0 0
53 69 1 6 0 0 0
69 70 1 0 0 0 0
51 71 2 0 0 0 0
50 72 1 1 0 0 0
50 73 1 1 0 0 0
73 74 1 1 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
48 77 2 0 0 0 0
47 78 1 1 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
45 81 2 0 0 0 0
44 82 1 6 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 2 0 0 0 0
42 86 2 0 0 0 0
35 87 2 0 0 0 0
20 88 1 6 0 0 0
19 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
94 93 1 1 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 1 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
119123 1 1 0 0 0
119124 1 1 0 0 0
124125 1 6 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
118128 2 0 0 0 0
116129 1 6 0 0 0
116130 1 6 0 0 0
130131 1 1 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
115134 2 0 0 0 0
113135 1 6 0 0 0
113136 1 6 0 0 0
136137 1 1 0 0 0
136138 1 0 0 0 0
112139 2 0 0 0 0
110140 1 1 0 0 0
109141 2 0 0 0 0
107142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
121155 1 0 0 0 0
155156 1 6 0 0 0
155157 1 6 0 0 0
157158 1 1 0 0 0
157159 1 0 0 0 0
153160 2 0 0 0 0
150161 2 0 0 0 0
149162 1 6 0 0 0
147163 2 0 0 0 0
146164 1 6 0 0 0
164165 1 0 0 0 0
59165 1 0 0 0 0
165166 2 0 0 0 0
106167 2 0 0 0 0
104168 1 6 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
103173 2 0 0 0 0
101174 1 1 0 0 0
174175 1 0 0 0 0
175176 1 0 0 0 0
175177 2 0 0 0 0
100178 2 0 0 0 0
98179 1 6 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
181182 1 6 0 0 0
181183 1 0 0 0 0
183184 1 0 0 0 0
183185 2 0 0 0 0
179186 2 0 0 0 0
95187 1 1 0 0 0
94188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
28190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
192193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
188196 2 0 0 0 0
92197 2 0 0 0 0
91198 1 1 0 0 0
198199 1 0 0 0 0
199200 1 0 0 0 0
199201 1 0 0 0 0
89202 2 0 0 0 0
17203 2 0 0 0 0
9204 2 0 0 0 0
2205 1 0 0 0 0
205206 1 6 0 0 0
206207 1 0 0 0 0
207208 1 0 0 0 0
208209 1 0 0 0 0
209210 1 0 0 0 0
210211 1 0 0 0 0
211212 1 0 0 0 0
212213 1 0 0 0 0
213214 1 0 0 0 0
214215 1 0 0 0 0
215216 1 0 0 0 0
216217 1 0 0 0 0
216218 2 0 0 0 0
211219 1 6 0 0 0
219220 1 0 0 0 0
220221 1 0 0 0 0
221222 1 0 0 0 0
222223 1 0 0 0 0
223224 1 0 0 0 0
223225 2 0 0 0 0
221226 1 1 0 0 0
226227 1 0 0 0 0
227228 1 0 0 0 0
228229 1 6 0 0 0
228230 1 0 0 0 0
227231 2 0 0 0 0
220232 2 0 0 0 0
210233 2 0 0 0 0
207234 2 0 0 0 0
205235 1 0 0 0 0
235236 1 0 0 0 0
236237 2 0 0 0 0
237238 1 0 0 0 0
238239 1 0 0 0 0
239240 2 0 0 0 0
240241 1 0 0 0 0
241242 2 0 0 0 0
242243 1 0 0 0 0
243244 2 0 0 0 0
236244 1 0 0 0 0
239244 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085566
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)N)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)SC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)C(=O)N[C@@H](C)C(O)=O)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C147H242N42O44S4/c1-23-67(10)107(181-127(213)88(51-80-56-157-82-39-29-28-38-81(80)82)163-102(196)57-159-119(205)83(43-36-48-156-147(154)155)164-124(210)91(54-104(198)199)168-116(202)72(15)151)136(222)166-86(42-32-35-47-150)122(208)187-115-79(22)235-62-98-145(231)189-49-37-44-99(189)134(220)171-90(53-101(153)195)128(214)180-106(66(8)9)135(221)183-109(69(12)25-3)137(223)174-93(59-190)129(215)173-94(60-191)130(216)182-108(68(11)24-2)138(224)177-96-63-236-237-64-97(175-118(204)74(17)161-141(227)113(77(20)193)186-140(226)111(71(14)27-5)184-139(225)110(70(13)26-4)185-142(228)112(76(19)192)179-103(197)58-158-117(203)73(16)160-132(96)218)133(219)165-84(40-30-33-45-148)120(206)169-89(52-100(152)194)123(209)176-95(131(217)162-75(18)146(232)233)61-234-78(21)114(188-126(212)87(50-65(6)7)172-144(115)230)143(229)167-85(41-31-34-46-149)121(207)170-92(55-105(200)201)125(211)178-98/h28-29,38-39,56,65-79,83-99,106-115,157,190-193H,23-27,30-37,40-55,57-64,148-151H2,1-22H3,(H2,152,194)(H2,153,195)(H,158,203)(H,159,205)(H,160,218)(H,161,227)(H,162,217)(H,163,196)(H,164,210)(H,165,219)(H,166,222)(H,167,229)(H,168,202)(H,169,206)(H,170,207)(H,171,220)(H,172,230)(H,173,215)(H,174,223)(H,175,204)(H,176,209)(H,177,224)(H,178,211)(H,179,197)(H,180,214)(H,181,213)(H,182,216)(H,183,221)(H,184,225)(H,185,228)(H,186,226)(H,187,208)(H,188,212)(H,198,199)(H,200,201)(H,232,233)(H4,154,155,156)/t67-,68+,69?,70+,71+,72-,73+,74+,75+,76?,77-,78+,79+,83-,84+,85?,86-,87+,88-,89+,90+,91-,92?,93+,94+,95+,96+,97+,98+,99+,106+,107-,108+,109+,110+,111+,112+,113+,114-,115?/m1/s1
> <INCHI_KEY>
IHBCRBUZGIFGQD-FLANWPEUSA-N
> <FORMULA>
C147H242N42O44S4
> <MOLECULAR_WEIGHT>
3430.04
> <EXACT_MASS>
3427.687293936
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
479
> <JCHEM_AVERAGE_POLARIZABILITY>
353.18574547384725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
48
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(1R)-1-[({[(1R)-1-{[(1R,2R)-1-{[(1R)-5-amino-1-{[(1R,7S,10S,13S,16S,19S,22S,25S,28R,31S,37S,40S,43S,46S,49S,52R,55S,58S,61R,64S,65S,68S,71S,72S)-55,80-bis(4-aminobutyl)-16,25,40,43-tetrakis[(2S)-butan-2-yl]-10,58-bis(carbamoylmethyl)-61-{[(1S)-1-carboxyethyl]carbamoyl}-77-(carboxymethyl)-37,46-bis[(1R)-1-hydroxyethyl]-19,22-bis(hydroxymethyl)-31,49,64,72-tetramethyl-68-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67,70,76,79,82-tetracosaoxo-13-(propan-2-yl)-63,73,84,85-tetrathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66,69,75,78,81-tetracosaazatetracyclo[63.9.8.4^{28,52}.0^{3,7}]hexaoctacontan-71-yl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-3-[(2R)-2-aminopropanamido]propanoic acid
> <ALOGPS_LOGP>
-1.74
> <JCHEM_LOGP>
-23.556508734996356
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.5725680103522346
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0579841612371848
> <JCHEM_PKA_STRONGEST_BASIC>
11.96739250265941
> <JCHEM_POLAR_SURFACE_AREA>
1383.1799999999994
> <JCHEM_REFRACTIVITY>
861.6189000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(1R)-1-[({[(1R)-1-{[(1R,2R)-1-{[(1R)-5-amino-1-{[(1R,7S,10S,13S,16S,19S,22S,25S,28R,31S,37S,40S,43S,46S,49S,52R,55S,58S,61R,64S,65S,68S,71S,72S)-55,80-bis(4-aminobutyl)-16,25,40,43-tetrakis[(2S)-butan-2-yl]-10,58-bis(carbamoylmethyl)-61-{[(1S)-1-carboxyethyl]carbamoyl}-77-(carboxymethyl)-37,46-bis[(1R)-1-hydroxyethyl]-19,22-bis(hydroxymethyl)-13-isopropyl-31,49,64,72-tetramethyl-68-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67,70,76,79,82-tetracosaoxo-63,73,84,85-tetrathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66,69,75,78,81-tetracosaazatetracyclo[63.9.8.4^{28,52}.0^{3,7}]hexaoctacontan-71-yl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-3-[(2R)-2-aminopropanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085566 (Bovicin HJ50)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -0.870 -2.304 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.102 -4.058 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.504 -4.863 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.931 -4.175 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.410 -2.697 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.884 -2.948 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.485 -1.122 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.190 -0.290 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.565 -4.327 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -6.708 -3.091 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -8.342 -3.080 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.939 -4.700 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.879 -6.340 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.792 -7.955 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.689 -9.128 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 -7.995 -10.664 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 -9.388 -1.418 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -9.015 0.603 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -10.553 1.124 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.117 -0.363 0.000 0.00 0.00 C+0 HETATM 21 S UNK 0 -12.669 -0.293 0.000 0.00 0.00 S+0 HETATM 22 C UNK 0 -12.654 1.271 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.319 2.188 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 -12.406 3.379 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -13.710 4.243 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.150 5.728 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 -13.264 7.016 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -13.400 8.558 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -14.943 8.018 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -15.873 5.474 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -17.361 4.631 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -18.943 4.800 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -18.405 3.368 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -14.976 3.178 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -9.562 1.737 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -8.109 1.080 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -9.083 -0.114 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.248 -1.408 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.759 -1.015 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.673 0.523 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 -6.817 2.056 0.000 0.00 0.00 H+0 HETATM 42 C UNK 0 -5.334 1.356 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 -4.911 2.860 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -4.417 4.333 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.239 5.874 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.358 7.146 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.746 8.563 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.933 9.881 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -1.199 11.244 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.134 12.380 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.065 13.380 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 2.006 14.627 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 2.547 16.096 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.747 17.649 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 2.727 19.211 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 3.139 20.711 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.557 22.223 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 3.388 23.785 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 2.295 24.897 0.000 0.00 0.00 C+0 HETATM 60 H UNK 0 3.807 25.186 0.000 0.00 0.00 H+0 HETATM 61 C UNK 0 2.946 26.438 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.683 28.005 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.345 27.362 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 4.997 28.870 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 5.138 22.778 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.835 20.430 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 6.267 19.588 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 4.387 17.874 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.251 15.672 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 5.447 14.477 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 2.582 12.754 0.000 0.00 0.00 O+0 HETATM 72 H UNK 0 -1.192 13.500 0.000 0.00 0.00 H+0 HETATM 73 C UNK 0 1.335 11.270 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.929 10.711 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.562 10.028 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.899 8.981 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.554 9.179 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.302 7.589 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.238 6.963 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.149 6.412 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.639 7.377 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.782 3.620 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.306 2.694 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 0.291 2.534 0.000 0.00 0.00 N+0 HETATM 85 O UNK 0 0.019 1.714 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -4.076 0.209 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -8.985 3.262 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -11.927 -1.851 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.065 2.842 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 -9.352 4.277 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 -8.756 5.715 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.971 7.032 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 -7.467 8.484 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 -8.040 9.936 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.729 10.775 0.000 0.00 0.00 C+0 HETATM 96 S UNK 0 -5.559 11.749 0.000 0.00 0.00 S+0 HETATM 97 C UNK 0 -5.052 13.190 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.357 14.700 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 -5.821 16.186 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 -6.282 17.717 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -6.611 19.493 0.000 0.00 0.00 C+0 HETATM 102 N UNK 0 -8.014 20.839 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 -8.674 22.307 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.315 23.127 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 -5.771 22.345 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 -5.913 20.810 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -7.392 20.102 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 -8.630 18.765 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 -9.259 17.071 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -10.663 15.958 0.000 0.00 0.00 C+0 HETATM 111 N UNK 0 -11.784 14.778 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 -11.961 13.245 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -10.523 12.624 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 -9.005 13.123 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 -8.455 14.402 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -9.330 15.743 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 -10.440 17.152 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 -10.557 18.973 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.223 18.496 0.000 0.00 0.00 C+0 HETATM 120 N UNK 0 -7.213 18.626 0.000 0.00 0.00 N+0 HETATM 121 C UNK 0 -5.400 18.817 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -4.499 20.015 0.000 0.00 0.00 O+0 HETATM 123 H UNK 0 -10.493 17.625 0.000 0.00 0.00 H+0 HETATM 124 C UNK 0 -10.946 20.041 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -11.458 21.839 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -11.982 21.815 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -12.776 23.375 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 -12.281 18.709 0.000 0.00 0.00 O+0 HETATM 129 H UNK 0 -8.368 16.945 0.000 0.00 0.00 H+0 HETATM 130 C UNK 0 -8.143 16.077 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -8.294 17.633 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -9.291 14.710 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -10.979 14.235 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -7.385 13.254 0.000 0.00 0.00 O+0 HETATM 135 H UNK 0 -9.800 13.984 0.000 0.00 0.00 H+0 HETATM 136 C UNK 0 -11.705 11.180 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 -13.356 10.866 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 -10.280 10.458 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 -13.760 13.404 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 -12.401 16.261 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 -10.146 15.341 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 -6.862 21.838 0.000 0.00 0.00 C+0 HETATM 143 S UNK 0 -5.989 23.455 0.000 0.00 0.00 S+0 HETATM 144 S UNK 0 -4.415 23.951 0.000 0.00 0.00 S+0 HETATM 145 C UNK 0 -2.874 23.548 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -1.595 22.609 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -1.839 21.033 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 -2.642 19.660 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 -2.989 17.910 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -3.026 16.300 0.000 0.00 0.00 C+0 HETATM 151 N UNK 0 -2.057 15.077 0.000 0.00 0.00 N+0 HETATM 152 C UNK 0 -0.787 15.999 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -0.745 17.563 0.000 0.00 0.00 C+0 HETATM 154 N UNK 0 -1.984 18.599 0.000 0.00 0.00 N+0 HETATM 155 C UNK 0 -3.748 18.978 0.000 0.00 0.00 C+0 HETATM 156 H UNK 0 -3.449 20.488 0.000 0.00 0.00 H+0 HETATM 157 C UNK 0 -3.357 17.152 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 -2.958 15.392 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -1.669 16.874 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 0.274 18.800 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 -3.864 14.783 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 -4.503 17.794 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 -0.276 21.474 0.000 0.00 0.00 O+0 HETATM 164 N UNK 0 -0.356 23.609 0.000 0.00 0.00 N+0 HETATM 165 C UNK 0 0.735 24.702 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 0.147 26.191 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 -7.055 21.074 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 -7.656 24.978 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -8.479 26.523 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -8.740 28.164 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -10.089 29.082 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 -10.627 30.571 0.000 0.00 0.00 N+0 HETATM 173 O UNK 0 -9.584 23.771 0.000 0.00 0.00 O+0 HETATM 174 C UNK 0 -8.633 20.182 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 -10.643 20.873 0.000 0.00 0.00 C+0 HETATM 176 N UNK 0 -12.244 19.930 0.000 0.00 0.00 N+0 HETATM 177 O UNK 0 -12.491 20.609 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 -6.806 16.254 0.000 0.00 0.00 O+0 HETATM 179 C UNK 0 -6.362 13.484 0.000 0.00 0.00 C+0 HETATM 180 N UNK 0 -7.999 12.524 0.000 0.00 0.00 N+0 HETATM 181 C UNK 0 -9.660 11.794 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 -11.334 12.062 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 -8.884 10.302 0.000 0.00 0.00 C+0 HETATM 184 O UNK 0 -7.148 9.589 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 -10.227 8.929 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 -5.925 15.288 0.000 0.00 0.00 O+0 HETATM 187 C UNK 0 -5.146 10.274 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 -9.601 9.781 0.000 0.00 0.00 C+0 HETATM 189 N UNK 0 -11.154 9.740 0.000 0.00 0.00 N+0 HETATM 190 C UNK 0 -12.694 9.952 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 -14.551 10.738 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 -16.294 10.963 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 -17.601 12.028 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 -19.176 12.447 0.000 0.00 0.00 C+0 HETATM 195 N UNK 0 -19.940 13.852 0.000 0.00 0.00 N+0 HETATM 196 O UNK 0 -9.514 7.944 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 -6.754 6.344 0.000 0.00 0.00 O+0 HETATM 198 C UNK 0 -7.118 5.354 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 -6.526 3.905 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 -5.865 2.446 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 -6.816 2.436 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 -11.300 3.778 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 -10.856 -2.439 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 -5.357 -5.944 0.000 0.00 0.00 O+0 HETATM 205 C UNK 0 0.127 -5.162 0.000 0.00 0.00 C+0 HETATM 206 N UNK 0 1.421 -4.133 0.000 0.00 0.00 N+0 HETATM 207 C UNK 0 2.458 -5.293 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 3.689 -4.304 0.000 0.00 0.00 C+0 HETATM 209 N UNK 0 4.840 -5.350 0.000 0.00 0.00 N+0 HETATM 210 C UNK 0 6.396 -5.241 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 6.989 -6.746 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 6.480 -8.291 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 5.630 -9.673 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 5.160 -11.216 0.000 0.00 0.00 C+0 HETATM 215 N UNK 0 3.685 -11.851 0.000 0.00 0.00 N+0 HETATM 216 C UNK 0 3.215 -13.344 0.000 0.00 0.00 C+0 HETATM 217 N UNK 0 4.255 -14.479 0.000 0.00 0.00 N+0 HETATM 218 N UNK 0 1.711 -13.677 0.000 0.00 0.00 N+0 HETATM 219 N UNK 0 8.623 -6.523 0.000 0.00 0.00 N+0 HETATM 220 C UNK 0 9.799 -7.596 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 11.345 -7.035 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 11.544 -5.388 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 10.867 -3.972 0.000 0.00 0.00 C+0 HETATM 224 O UNK 0 9.331 -3.854 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 11.737 -2.702 0.000 0.00 0.00 O+0 HETATM 226 N UNK 0 12.553 -8.180 0.000 0.00 0.00 N+0 HETATM 227 C UNK 0 14.146 -8.108 0.000 0.00 0.00 C+0 HETATM 228 C UNK 0 15.381 -9.128 0.000 0.00 0.00 C+0 HETATM 229 N UNK 0 16.847 -8.536 0.000 0.00 0.00 N+0 HETATM 230 C UNK 0 15.327 -10.709 0.000 0.00 0.00 C+0 HETATM 231 O UNK 0 14.613 -6.544 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 9.783 -9.240 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 6.608 -3.604 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 2.082 -6.886 0.000 0.00 0.00 O+0 HETATM 235 C UNK 0 -0.113 -6.800 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 -1.654 -7.109 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 -2.787 -6.066 0.000 0.00 0.00 C+0 HETATM 238 N UNK 0 -4.129 -6.822 0.000 0.00 0.00 N+0 HETATM 239 C UNK 0 -3.825 -8.331 0.000 0.00 0.00 C+0 HETATM 240 C UNK 0 -4.744 -9.567 0.000 0.00 0.00 C+0 HETATM 241 C UNK 0 -4.133 -10.981 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 -2.604 -11.159 0.000 0.00 0.00 C+0 HETATM 243 C UNK 0 -1.685 -9.923 0.000 0.00 0.00 C+0 HETATM 244 C UNK 0 -2.296 -8.509 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 205 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 CONECT 9 4 10 204 CONECT 10 9 11 CONECT 11 10 12 17 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 CONECT 17 11 18 203 CONECT 18 17 19 CONECT 19 18 20 89 CONECT 20 19 21 88 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 35 CONECT 24 23 25 CONECT 25 24 26 34 CONECT 26 25 27 30 CONECT 27 26 28 CONECT 28 27 29 190 CONECT 29 28 CONECT 30 26 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 CONECT 34 25 CONECT 35 23 36 87 CONECT 36 35 37 40 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 36 39 41 42 CONECT 41 40 CONECT 42 40 43 86 CONECT 43 42 44 CONECT 44 43 45 82 CONECT 45 44 46 81 CONECT 46 45 47 CONECT 47 46 48 78 CONECT 48 47 49 77 CONECT 49 48 50 CONECT 50 49 51 72 73 CONECT 51 50 52 71 CONECT 52 51 53 CONECT 53 52 54 69 CONECT 54 53 55 68 CONECT 55 54 56 CONECT 56 55 57 66 CONECT 57 56 58 65 CONECT 58 57 59 CONECT 59 58 60 61 165 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 CONECT 65 57 CONECT 66 56 67 CONECT 67 66 CONECT 68 54 CONECT 69 53 70 CONECT 70 69 CONECT 71 51 CONECT 72 50 CONECT 73 50 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 CONECT 77 48 CONECT 78 47 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 45 CONECT 82 44 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 42 CONECT 87 35 CONECT 88 20 CONECT 89 19 90 202 CONECT 90 89 91 CONECT 91 90 92 198 CONECT 92 91 93 197 CONECT 93 92 94 CONECT 94 93 95 188 CONECT 95 94 96 187 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 179 CONECT 99 98 100 CONECT 100 99 101 178 CONECT 101 100 102 174 CONECT 102 101 103 CONECT 103 102 104 173 CONECT 104 103 105 168 CONECT 105 104 106 CONECT 106 105 107 167 CONECT 107 106 108 142 CONECT 108 107 109 CONECT 109 108 110 141 CONECT 110 109 111 140 CONECT 111 110 112 CONECT 112 111 113 139 CONECT 113 112 114 135 136 CONECT 114 113 115 CONECT 115 114 116 134 CONECT 116 115 117 129 130 CONECT 117 116 118 CONECT 118 117 119 128 CONECT 119 118 120 123 124 CONECT 120 119 121 CONECT 121 120 122 155 CONECT 122 121 CONECT 123 119 CONECT 124 119 125 126 CONECT 125 124 CONECT 126 124 127 CONECT 127 126 CONECT 128 118 CONECT 129 116 CONECT 130 116 131 132 CONECT 131 130 CONECT 132 130 133 CONECT 133 132 CONECT 134 115 CONECT 135 113 CONECT 136 113 137 138 CONECT 137 136 CONECT 138 136 CONECT 139 112 CONECT 140 110 CONECT 141 109 CONECT 142 107 143 CONECT 143 142 144 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 147 164 CONECT 147 146 148 163 CONECT 148 147 149 CONECT 149 148 150 162 CONECT 150 149 151 161 CONECT 151 150 152 CONECT 152 151 153 CONECT 153 152 154 160 CONECT 154 153 155 CONECT 155 154 121 156 157 CONECT 156 155 CONECT 157 155 158 159 CONECT 158 157 CONECT 159 157 CONECT 160 153 CONECT 161 150 CONECT 162 149 CONECT 163 147 CONECT 164 146 165 CONECT 165 164 59 166 CONECT 166 165 CONECT 167 106 CONECT 168 104 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 CONECT 173 103 CONECT 174 101 175 CONECT 175 174 176 177 CONECT 176 175 CONECT 177 175 CONECT 178 100 CONECT 179 98 180 186 CONECT 180 179 181 CONECT 181 180 182 183 CONECT 182 181 CONECT 183 181 184 185 CONECT 184 183 CONECT 185 183 CONECT 186 179 CONECT 187 95 CONECT 188 94 189 196 CONECT 189 188 190 CONECT 190 189 28 191 CONECT 191 190 192 CONECT 192 191 193 CONECT 193 192 194 CONECT 194 193 195 CONECT 195 194 CONECT 196 188 CONECT 197 92 CONECT 198 91 199 CONECT 199 198 200 201 CONECT 200 199 CONECT 201 199 CONECT 202 89 CONECT 203 17 CONECT 204 9 CONECT 205 2 206 235 CONECT 206 205 207 CONECT 207 206 208 234 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 211 233 CONECT 211 210 212 219 CONECT 212 211 213 CONECT 213 212 214 CONECT 214 213 215 CONECT 215 214 216 CONECT 216 215 217 218 CONECT 217 216 CONECT 218 216 CONECT 219 211 220 CONECT 220 219 221 232 CONECT 221 220 222 226 CONECT 222 221 223 CONECT 223 222 224 225 CONECT 224 223 CONECT 225 223 CONECT 226 221 227 CONECT 227 226 228 231 CONECT 228 227 229 230 CONECT 229 228 CONECT 230 228 CONECT 231 227 CONECT 232 220 CONECT 233 210 CONECT 234 207 CONECT 235 205 236 CONECT 236 235 237 244 CONECT 237 236 238 CONECT 238 237 239 CONECT 239 238 240 244 CONECT 240 239 241 CONECT 241 240 242 CONECT 242 241 243 CONECT 243 242 244 CONECT 244 243 236 239 MASTER 0 0 0 0 0 0 0 0 244 0 498 0 END SMILES for NP0085566 (Bovicin HJ50)[H][C@@]12CCCN1C(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)N)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)SC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)C(=O)N[C@@H](C)C(O)=O)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)N1 INCHI for NP0085566 (Bovicin HJ50)InChI=1S/C147H242N42O44S4/c1-23-67(10)107(181-127(213)88(51-80-56-157-82-39-29-28-38-81(80)82)163-102(196)57-159-119(205)83(43-36-48-156-147(154)155)164-124(210)91(54-104(198)199)168-116(202)72(15)151)136(222)166-86(42-32-35-47-150)122(208)187-115-79(22)235-62-98-145(231)189-49-37-44-99(189)134(220)171-90(53-101(153)195)128(214)180-106(66(8)9)135(221)183-109(69(12)25-3)137(223)174-93(59-190)129(215)173-94(60-191)130(216)182-108(68(11)24-2)138(224)177-96-63-236-237-64-97(175-118(204)74(17)161-141(227)113(77(20)193)186-140(226)111(71(14)27-5)184-139(225)110(70(13)26-4)185-142(228)112(76(19)192)179-103(197)58-158-117(203)73(16)160-132(96)218)133(219)165-84(40-30-33-45-148)120(206)169-89(52-100(152)194)123(209)176-95(131(217)162-75(18)146(232)233)61-234-78(21)114(188-126(212)87(50-65(6)7)172-144(115)230)143(229)167-85(41-31-34-46-149)121(207)170-92(55-105(200)201)125(211)178-98/h28-29,38-39,56,65-79,83-99,106-115,157,190-193H,23-27,30-37,40-55,57-64,148-151H2,1-22H3,(H2,152,194)(H2,153,195)(H,158,203)(H,159,205)(H,160,218)(H,161,227)(H,162,217)(H,163,196)(H,164,210)(H,165,219)(H,166,222)(H,167,229)(H,168,202)(H,169,206)(H,170,207)(H,171,220)(H,172,230)(H,173,215)(H,174,223)(H,175,204)(H,176,209)(H,177,224)(H,178,211)(H,179,197)(H,180,214)(H,181,213)(H,182,216)(H,183,221)(H,184,225)(H,185,228)(H,186,226)(H,187,208)(H,188,212)(H,198,199)(H,200,201)(H,232,233)(H4,154,155,156)/t67-,68+,69?,70+,71+,72-,73+,74+,75+,76?,77-,78+,79+,83-,84+,85?,86-,87+,88-,89+,90+,91-,92?,93+,94+,95+,96+,97+,98+,99+,106+,107-,108+,109+,110+,111+,112+,113+,114-,115?/m1/s1 3D Structure for NP0085566 (Bovicin HJ50) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C147H242N42O44S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3430.0400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3427.68729 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-{[(1R)-1-[({[(1R)-1-{[(1R,2R)-1-{[(1R)-5-amino-1-{[(1R,7S,10S,13S,16S,19S,22S,25S,28R,31S,37S,40S,43S,46S,49S,52R,55S,58S,61R,64S,65S,68S,71S,72S)-55,80-bis(4-aminobutyl)-16,25,40,43-tetrakis[(2S)-butan-2-yl]-10,58-bis(carbamoylmethyl)-61-{[(1S)-1-carboxyethyl]carbamoyl}-77-(carboxymethyl)-37,46-bis[(1R)-1-hydroxyethyl]-19,22-bis(hydroxymethyl)-31,49,64,72-tetramethyl-68-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67,70,76,79,82-tetracosaoxo-13-(propan-2-yl)-63,73,84,85-tetrathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66,69,75,78,81-tetracosaazatetracyclo[63.9.8.4^{28,52}.0^{3,7}]hexaoctacontan-71-yl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-3-[(2R)-2-aminopropanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-{[(1R)-1-[({[(1R)-1-{[(1R,2R)-1-{[(1R)-5-amino-1-{[(1R,7S,10S,13S,16S,19S,22S,25S,28R,31S,37S,40S,43S,46S,49S,52R,55S,58S,61R,64S,65S,68S,71S,72S)-55,80-bis(4-aminobutyl)-16,25,40,43-tetrakis[(2S)-butan-2-yl]-10,58-bis(carbamoylmethyl)-61-{[(1S)-1-carboxyethyl]carbamoyl}-77-(carboxymethyl)-37,46-bis[(1R)-1-hydroxyethyl]-19,22-bis(hydroxymethyl)-13-isopropyl-31,49,64,72-tetramethyl-68-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67,70,76,79,82-tetracosaoxo-63,73,84,85-tetrathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66,69,75,78,81-tetracosaazatetracyclo[63.9.8.4^{28,52}.0^{3,7}]hexaoctacontan-71-yl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-3-[(2R)-2-aminopropanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CCCN1C(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)N)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)SC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)C(=O)N[C@@H](C)C(O)=O)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C147H242N42O44S4/c1-23-67(10)107(181-127(213)88(51-80-56-157-82-39-29-28-38-81(80)82)163-102(196)57-159-119(205)83(43-36-48-156-147(154)155)164-124(210)91(54-104(198)199)168-116(202)72(15)151)136(222)166-86(42-32-35-47-150)122(208)187-115-79(22)235-62-98-145(231)189-49-37-44-99(189)134(220)171-90(53-101(153)195)128(214)180-106(66(8)9)135(221)183-109(69(12)25-3)137(223)174-93(59-190)129(215)173-94(60-191)130(216)182-108(68(11)24-2)138(224)177-96-63-236-237-64-97(175-118(204)74(17)161-141(227)113(77(20)193)186-140(226)111(71(14)27-5)184-139(225)110(70(13)26-4)185-142(228)112(76(19)192)179-103(197)58-158-117(203)73(16)160-132(96)218)133(219)165-84(40-30-33-45-148)120(206)169-89(52-100(152)194)123(209)176-95(131(217)162-75(18)146(232)233)61-234-78(21)114(188-126(212)87(50-65(6)7)172-144(115)230)143(229)167-85(41-31-34-46-149)121(207)170-92(55-105(200)201)125(211)178-98/h28-29,38-39,56,65-79,83-99,106-115,157,190-193H,23-27,30-37,40-55,57-64,148-151H2,1-22H3,(H2,152,194)(H2,153,195)(H,158,203)(H,159,205)(H,160,218)(H,161,227)(H,162,217)(H,163,196)(H,164,210)(H,165,219)(H,166,222)(H,167,229)(H,168,202)(H,169,206)(H,170,207)(H,171,220)(H,172,230)(H,173,215)(H,174,223)(H,175,204)(H,176,209)(H,177,224)(H,178,211)(H,179,197)(H,180,214)(H,181,213)(H,182,216)(H,183,221)(H,184,225)(H,185,228)(H,186,226)(H,187,208)(H,188,212)(H,198,199)(H,200,201)(H,232,233)(H4,154,155,156)/t67-,68+,69?,70+,71+,72-,73+,74+,75+,76?,77-,78+,79+,83-,84+,85?,86-,87+,88-,89+,90+,91-,92?,93+,94+,95+,96+,97+,98+,99+,106+,107-,108+,109+,110+,111+,112+,113+,114-,115?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IHBCRBUZGIFGQD-FLANWPEUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
