Showing NP-Card for A-54145 B1 (NP0011878)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:25:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011878 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-54145 B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-54145B1 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. A-54145 B1 is found in Streptomyces fradiae. Based on a literature review very few articles have been published on A-54145B1. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011878 (A-54145 B1)
Mrv1652307012121573D
228230 0 0 0 0 999 V2000
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37152 1 0 0 0 0
38153 1 0 0 0 0
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54169 1 0 0 0 0
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103210 1 0 0 0 0
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111224 1 0 0 0 0
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114226 1 0 0 0 0
114227 1 0 0 0 0
114228 1 0 0 0 0
M END
3D MOL for NP0011878 (A-54145 B1)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
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114227 1 0
114228 1 0
M END
3D SDF for NP0011878 (A-54145 B1)
Mrv1652307012121573D
228230 0 0 0 0 999 V2000
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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
105107 1 0 0 0 0
72108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
68113 1 0 0 0 0
113114 1 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116 5 1 0 0 0 0
95 87 1 0 0 0 0
95 90 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
2121 1 0 0 0 0
2122 1 0 0 0 0
3123 1 6 0 0 0
4124 1 0 0 0 0
4125 1 0 0 0 0
4126 1 0 0 0 0
5127 1 1 0 0 0
6128 1 0 0 0 0
9129 1 1 0 0 0
10130 1 6 0 0 0
11131 1 0 0 0 0
11132 1 0 0 0 0
11133 1 0 0 0 0
12134 1 0 0 0 0
12135 1 0 0 0 0
15136 1 0 0 0 0
16137 1 0 0 0 0
19138 1 6 0 0 0
20139 1 0 0 0 0
20140 1 0 0 0 0
22141 1 0 0 0 0
22142 1 0 0 0 0
24143 1 0 0 0 0
27144 1 0 0 0 0
27145 1 0 0 0 0
28146 1 0 0 0 0
31147 1 6 0 0 0
32148 1 6 0 0 0
34149 1 0 0 0 0
34150 1 0 0 0 0
34151 1 0 0 0 0
37152 1 0 0 0 0
38153 1 0 0 0 0
41154 1 6 0 0 0
42155 1 0 0 0 0
42156 1 0 0 0 0
43157 1 0 0 0 0
43158 1 0 0 0 0
44159 1 0 0 0 0
44160 1 0 0 0 0
45161 1 0 0 0 0
45162 1 0 0 0 0
46163 1 0 0 0 0
46164 1 0 0 0 0
47165 1 0 0 0 0
50166 1 1 0 0 0
51167 1 0 0 0 0
51168 1 0 0 0 0
54169 1 0 0 0 0
55170 1 0 0 0 0
58171 1 1 0 0 0
59172 1 0 0 0 0
59173 1 0 0 0 0
59174 1 0 0 0 0
60175 1 0 0 0 0
63176 1 0 0 0 0
63177 1 0 0 0 0
65178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
68181 1 6 0 0 0
69182 1 0 0 0 0
72183 1 6 0 0 0
73184 1 0 0 0 0
76185 1 6 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 0 0 0 0
78189 1 0 0 0 0
81190 1 0 0 0 0
82191 1 0 0 0 0
85192 1 6 0 0 0
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86194 1 0 0 0 0
88195 1 0 0 0 0
89196 1 0 0 0 0
91197 1 0 0 0 0
92198 1 0 0 0 0
93199 1 0 0 0 0
94200 1 0 0 0 0
96201 1 0 0 0 0
99202 1 0 0 0 0
99203 1 0 0 0 0
100204 1 0 0 0 0
100205 1 0 0 0 0
101206 1 0 0 0 0
101207 1 0 0 0 0
102208 1 0 0 0 0
102209 1 0 0 0 0
103210 1 0 0 0 0
103211 1 0 0 0 0
104212 1 0 0 0 0
104213 1 0 0 0 0
105214 1 6 0 0 0
106215 1 0 0 0 0
106216 1 0 0 0 0
106217 1 0 0 0 0
107218 1 0 0 0 0
107219 1 0 0 0 0
107220 1 0 0 0 0
108221 1 1 0 0 0
109222 1 0 0 0 0
111223 1 0 0 0 0
111224 1 0 0 0 0
113225 1 1 0 0 0
114226 1 0 0 0 0
114227 1 0 0 0 0
114228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1
> <INCHI_KEY>
CBNVAXBNVYSAHR-KRNKDTLPSA-N
> <FORMULA>
C73H111N17O27
> <MOLECULAR_WEIGHT>
1658.783
> <EXACT_MASS>
1657.783531382
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
168.3448956204869
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid
> <JCHEM_LOGP>
-9.347204360022744
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.340330087647951
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8653356617664274
> <JCHEM_PKA_STRONGEST_BASIC>
10.167005876531904
> <JCHEM_POLAR_SURFACE_AREA>
702.4599999999999
> <JCHEM_REFRACTIVITY>
400.5509000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011878 (A-54145 B1)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
-1.5128 -4.8429 3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1207 5.3741 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5419 6.7692 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9710 6.3246 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3871 4.2304 2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 2.4536 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 1.2892 1.5553 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3981 0.1136 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8383 -0.3649 -0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4129 -1.0407 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 -0.6946 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 0.2481 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -1.3538 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9507 -0.8741 -1.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 -0.5364 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 -0.5725 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.1062 -2.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5142 1.0819 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 1.7177 -3.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.8525 -4.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 1.2742 -5.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 -0.4491 -4.8975 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5193 0.0853 -1.6677 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3234 -0.6633 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8417 -1.5872 -0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7771 -0.4079 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3443 -1.8557 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7833 -1.9054 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4685 -2.4340 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7808 -2.3276 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9602 -1.7592 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0926 -1.4391 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0350 -0.8633 -3.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7808 -0.5892 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6528 -0.9019 -2.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7294 -1.4804 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2241 -0.1615 0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3557 0.7281 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8917 1.2244 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9296 1.1080 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2469 1.8229 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9236 2.2979 3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2755 2.9690 2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2063 2.0152 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5790 2.4659 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7681 3.6134 0.9926 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1915 4.9130 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2768 3.2610 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 -1.3862 1.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2323 -2.2185 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -0.0784 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 0.2182 2.8264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4284 0.8461 1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -1.3232 -0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.7799 -5.4250 3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1608 -5.8302 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -5.8793 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 -4.3293 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8917 -2.9711 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -6.3250 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1436 5.0005 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5428 7.6918 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011878 (A-54145 B1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.513 -4.843 3.288 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.074 -5.787 2.270 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.809 -5.414 0.847 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.268 -5.377 0.712 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.270 -4.050 0.451 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.666 -3.763 0.591 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.785 -4.325 -0.048 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.517 -3.527 -0.713 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.217 -5.735 -0.041 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.354 -6.336 -1.406 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.340 -5.670 -2.303 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.699 -7.796 -1.271 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.834 -8.485 -2.595 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.955 -8.593 -3.141 0.00 0.00 O+0 HETATM 15 O UNK 0 -4.713 -9.006 -3.223 0.00 0.00 O+0 HETATM 16 N UNK 0 -6.373 -6.032 0.757 0.00 0.00 N+0 HETATM 17 C UNK 0 -7.376 -5.249 1.281 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.436 -5.203 2.577 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.430 -4.435 0.637 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.564 -5.398 0.222 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.673 -4.691 -0.449 0.00 0.00 C+0 HETATM 22 N UNK 0 -10.744 -4.670 -1.855 0.00 0.00 N+0 HETATM 23 O UNK 0 -11.546 -4.117 0.233 0.00 0.00 O+0 HETATM 24 N UNK 0 -9.063 -3.549 1.611 0.00 0.00 N+0 HETATM 25 C UNK 0 -9.110 -2.145 1.569 0.00 0.00 C+0 HETATM 26 O UNK 0 -8.678 -1.501 2.588 0.00 0.00 O+0 HETATM 27 C UNK 0 -9.612 -1.309 0.451 0.00 0.00 C+0 HETATM 28 N UNK 0 -11.025 -1.033 0.614 0.00 0.00 N+0 HETATM 29 C UNK 0 -11.838 -0.220 -0.182 0.00 0.00 C+0 HETATM 30 O UNK 0 -12.945 -0.653 -0.565 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.498 1.189 -0.644 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.798 1.184 -1.935 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.477 0.811 -1.961 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.764 1.751 -2.722 0.00 0.00 C+0 HETATM 35 C UNK 0 -11.611 0.259 -2.829 0.00 0.00 C+0 HETATM 36 O UNK 0 -11.155 -0.680 -3.461 0.00 0.00 O+0 HETATM 37 O UNK 0 -12.982 0.560 -2.893 0.00 0.00 O+0 HETATM 38 N UNK 0 -11.043 1.988 0.439 0.00 0.00 N+0 HETATM 39 C UNK 0 -10.229 3.130 0.540 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.439 3.107 1.520 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.183 4.310 -0.316 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.121 5.374 0.339 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.649 5.728 1.719 0.00 0.00 C+0 HETATM 44 C UNK 0 -11.542 6.769 2.360 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.971 6.325 2.517 0.00 0.00 C+0 HETATM 46 N UNK 0 -13.126 5.159 3.330 0.00 0.00 N+0 HETATM 47 N UNK 0 -8.951 4.955 -0.572 0.00 0.00 N+0 HETATM 48 C UNK 0 -7.642 4.603 -0.803 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.182 4.877 -2.003 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.609 3.963 0.049 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.381 4.636 1.351 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.981 6.058 1.277 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.615 6.717 2.285 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.992 6.733 0.071 0.00 0.00 O+0 HETATM 55 N UNK 0 -5.435 3.580 -0.695 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.106 3.449 -0.332 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.640 2.246 -0.276 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.098 4.480 0.007 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.093 4.589 -1.123 0.00 0.00 C+0 HETATM 60 N UNK 0 -2.450 4.161 1.284 0.00 0.00 N+0 HETATM 61 C UNK 0 -1.163 3.641 1.446 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.387 4.230 2.268 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.594 2.454 0.747 0.00 0.00 C+0 HETATM 64 N UNK 0 -0.929 1.289 1.555 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.766 1.376 3.014 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.398 0.114 0.945 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.314 -0.531 1.524 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.838 -0.365 -0.344 0.00 0.00 C+0 HETATM 69 N UNK 0 0.413 -1.041 -0.046 0.00 0.00 N+0 HETATM 70 C UNK 0 1.619 -0.695 -0.663 0.00 0.00 C+0 HETATM 71 O UNK 0 1.599 0.248 -1.525 0.00 0.00 O+0 HETATM 72 C UNK 0 2.886 -1.354 -0.370 0.00 0.00 C+0 HETATM 73 N UNK 0 3.951 -0.874 -1.175 0.00 0.00 N+0 HETATM 74 C UNK 0 5.267 -0.536 -0.845 0.00 0.00 C+0 HETATM 75 O UNK 0 5.734 -0.573 0.288 0.00 0.00 O+0 HETATM 76 C UNK 0 6.162 -0.106 -2.006 0.00 0.00 C+0 HETATM 77 C UNK 0 5.514 1.082 -2.600 0.00 0.00 C+0 HETATM 78 C UNK 0 6.202 1.718 -3.761 0.00 0.00 C+0 HETATM 79 C UNK 0 6.367 0.853 -4.937 0.00 0.00 C+0 HETATM 80 O UNK 0 6.911 1.274 -5.986 0.00 0.00 O+0 HETATM 81 O UNK 0 5.920 -0.449 -4.898 0.00 0.00 O+0 HETATM 82 N UNK 0 7.519 0.085 -1.668 0.00 0.00 N+0 HETATM 83 C UNK 0 8.323 -0.663 -0.785 0.00 0.00 C+0 HETATM 84 O UNK 0 7.842 -1.587 -0.110 0.00 0.00 O+0 HETATM 85 C UNK 0 9.777 -0.408 -0.604 0.00 0.00 C+0 HETATM 86 C UNK 0 10.344 -1.856 -0.909 0.00 0.00 C+0 HETATM 87 C UNK 0 11.783 -1.905 -0.759 0.00 0.00 C+0 HETATM 88 C UNK 0 12.469 -2.434 0.351 0.00 0.00 C+0 HETATM 89 N UNK 0 13.781 -2.328 0.121 0.00 0.00 N+0 HETATM 90 C UNK 0 13.960 -1.759 -1.080 0.00 0.00 C+0 HETATM 91 C UNK 0 15.093 -1.439 -1.791 0.00 0.00 C+0 HETATM 92 C UNK 0 15.035 -0.863 -3.029 0.00 0.00 C+0 HETATM 93 C UNK 0 13.781 -0.589 -3.598 0.00 0.00 C+0 HETATM 94 C UNK 0 12.653 -0.902 -2.903 0.00 0.00 C+0 HETATM 95 C UNK 0 12.729 -1.480 -1.657 0.00 0.00 C+0 HETATM 96 N UNK 0 10.224 -0.162 0.752 0.00 0.00 N+0 HETATM 97 C UNK 0 11.356 0.728 0.910 0.00 0.00 C+0 HETATM 98 O UNK 0 11.892 1.224 -0.119 0.00 0.00 O+0 HETATM 99 C UNK 0 11.930 1.108 2.221 0.00 0.00 C+0 HETATM 100 C UNK 0 13.247 1.823 1.913 0.00 0.00 C+0 HETATM 101 C UNK 0 13.924 2.298 3.142 0.00 0.00 C+0 HETATM 102 C UNK 0 15.275 2.969 2.815 0.00 0.00 C+0 HETATM 103 C UNK 0 16.206 2.015 2.169 0.00 0.00 C+0 HETATM 104 C UNK 0 17.579 2.466 1.890 0.00 0.00 C+0 HETATM 105 C UNK 0 17.768 3.613 0.993 0.00 0.00 C+0 HETATM 106 C UNK 0 17.192 4.913 1.411 0.00 0.00 C+0 HETATM 107 C UNK 0 17.277 3.261 -0.420 0.00 0.00 C+0 HETATM 108 C UNK 0 3.172 -1.386 1.118 0.00 0.00 C+0 HETATM 109 O UNK 0 4.232 -2.219 1.438 0.00 0.00 O+0 HETATM 110 C UNK 0 3.196 -0.078 1.759 0.00 0.00 C+0 HETATM 111 N UNK 0 4.070 0.218 2.826 0.00 0.00 N+0 HETATM 112 O UNK 0 2.428 0.846 1.381 0.00 0.00 O+0 HETATM 113 C UNK 0 -1.879 -1.323 -0.932 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.482 -0.764 -2.205 0.00 0.00 C+0 HETATM 115 O UNK 0 -1.229 -2.517 -1.266 0.00 0.00 O+0 HETATM 116 C UNK 0 -1.720 -3.768 -0.911 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.689 -4.675 -1.780 0.00 0.00 O+0 HETATM 118 H UNK 0 -0.780 -5.425 3.919 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.948 -3.989 2.861 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.292 -4.516 4.024 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.710 -6.819 2.433 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.185 -5.818 2.445 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.096 -6.230 0.167 0.00 0.00 H+0 HETATM 124 H UNK 0 0.161 -5.830 1.608 0.00 0.00 H+0 HETATM 125 H UNK 0 0.059 -5.879 -0.223 0.00 0.00 H+0 HETATM 126 H UNK 0 0.084 -4.329 0.676 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.667 -3.342 1.096 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.892 -2.971 1.307 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.333 -6.325 0.402 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.370 -6.321 -1.957 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.899 -4.713 -2.664 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.291 -5.554 -1.771 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.513 -6.354 -3.182 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.652 -7.983 -0.723 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.868 -8.297 -0.721 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.556 -8.920 -4.223 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.428 -7.088 1.004 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.156 -3.922 -0.274 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.910 -5.956 1.125 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.188 -6.175 -0.465 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.081 -5.463 -2.454 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.451 -3.817 -2.415 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.534 -4.032 2.431 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.396 -1.873 -0.485 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.988 -0.398 0.427 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.462 -1.527 1.445 0.00 0.00 H+0 HETATM 147 H UNK 0 -12.517 1.662 -0.897 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.912 2.145 -2.451 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.691 1.461 -2.710 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.987 2.782 -2.465 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.045 1.627 -3.822 0.00 0.00 H+0 HETATM 152 H UNK 0 -13.312 1.516 -2.855 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.451 1.593 1.391 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.701 4.152 -1.300 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.031 6.301 -0.279 0.00 0.00 H+0 HETATM 156 H UNK 0 -12.144 5.000 0.323 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.651 4.846 2.378 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.621 6.188 1.630 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.543 7.692 1.732 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.145 7.025 3.362 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.518 7.166 2.999 0.00 0.00 H+0 HETATM 162 H UNK 0 -13.450 6.197 1.512 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.224 4.880 3.724 0.00 0.00 H+0 HETATM 164 H UNK 0 -13.678 4.427 2.858 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.107 6.046 -0.625 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.125 2.967 0.332 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.286 4.626 2.014 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.608 4.142 1.976 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.411 7.630 -0.085 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.630 3.333 -1.741 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.584 5.468 0.045 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.212 5.543 -1.715 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.140 3.733 -1.792 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.095 4.701 -0.652 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.036 4.351 2.138 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.931 2.354 -0.299 0.00 0.00 H+0 HETATM 177 H UNK 0 0.511 2.557 0.788 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.686 0.388 3.472 0.00 0.00 H+0 HETATM 179 H UNK 0 0.109 1.975 3.307 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.716 1.838 3.373 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.708 0.489 -1.010 0.00 0.00 H+0 HETATM 182 H UNK 0 0.350 -1.809 0.664 0.00 0.00 H+0 HETATM 183 H UNK 0 2.743 -2.492 -0.606 0.00 0.00 H+0 HETATM 184 H UNK 0 3.665 -0.777 -2.229 0.00 0.00 H+0 HETATM 185 H UNK 0 6.096 -1.037 -2.677 0.00 0.00 H+0 HETATM 186 H UNK 0 4.430 0.885 -2.857 0.00 0.00 H+0 HETATM 187 H UNK 0 5.462 1.862 -1.771 0.00 0.00 H+0 HETATM 188 H UNK 0 5.612 2.626 -4.082 0.00 0.00 H+0 HETATM 189 H UNK 0 7.197 2.143 -3.482 0.00 0.00 H+0 HETATM 190 H UNK 0 6.293 -1.148 -5.503 0.00 0.00 H+0 HETATM 191 H UNK 0 8.047 0.923 -2.124 0.00 0.00 H+0 HETATM 192 H UNK 0 10.254 0.234 -1.333 0.00 0.00 H+0 HETATM 193 H UNK 0 9.815 -2.527 -0.190 0.00 0.00 H+0 HETATM 194 H UNK 0 10.053 -2.044 -1.949 0.00 0.00 H+0 HETATM 195 H UNK 0 11.991 -2.846 1.225 0.00 0.00 H+0 HETATM 196 H UNK 0 14.519 -2.643 0.772 0.00 0.00 H+0 HETATM 197 H UNK 0 16.067 -1.657 -1.331 0.00 0.00 H+0 HETATM 198 H UNK 0 15.913 -0.613 -3.591 0.00 0.00 H+0 HETATM 199 H UNK 0 13.692 -0.136 -4.577 0.00 0.00 H+0 HETATM 200 H UNK 0 11.676 -0.693 -3.329 0.00 0.00 H+0 HETATM 201 H UNK 0 9.783 -0.567 1.551 0.00 0.00 H+0 HETATM 202 H UNK 0 12.078 0.252 2.871 0.00 0.00 H+0 HETATM 203 H UNK 0 11.243 1.828 2.731 0.00 0.00 H+0 HETATM 204 H UNK 0 13.874 1.067 1.363 0.00 0.00 H+0 HETATM 205 H UNK 0 12.991 2.649 1.234 0.00 0.00 H+0 HETATM 206 H UNK 0 14.104 1.481 3.849 0.00 0.00 H+0 HETATM 207 H UNK 0 13.270 3.043 3.647 0.00 0.00 H+0 HETATM 208 H UNK 0 15.658 3.383 3.750 0.00 0.00 H+0 HETATM 209 H UNK 0 14.990 3.799 2.118 0.00 0.00 H+0 HETATM 210 H UNK 0 16.291 1.058 2.773 0.00 0.00 H+0 HETATM 211 H UNK 0 15.756 1.640 1.196 0.00 0.00 H+0 HETATM 212 H UNK 0 18.203 1.602 1.472 0.00 0.00 H+0 HETATM 213 H UNK 0 18.078 2.686 2.887 0.00 0.00 H+0 HETATM 214 H UNK 0 18.895 3.762 0.894 0.00 0.00 H+0 HETATM 215 H UNK 0 16.318 5.204 0.803 0.00 0.00 H+0 HETATM 216 H UNK 0 16.940 4.922 2.479 0.00 0.00 H+0 HETATM 217 H UNK 0 17.989 5.722 1.285 0.00 0.00 H+0 HETATM 218 H UNK 0 17.472 2.195 -0.613 0.00 0.00 H+0 HETATM 219 H UNK 0 16.195 3.488 -0.528 0.00 0.00 H+0 HETATM 220 H UNK 0 17.844 3.897 -1.117 0.00 0.00 H+0 HETATM 221 H UNK 0 2.260 -1.938 1.593 0.00 0.00 H+0 HETATM 222 H UNK 0 4.365 -2.891 0.727 0.00 0.00 H+0 HETATM 223 H UNK 0 3.673 0.768 3.662 0.00 0.00 H+0 HETATM 224 H UNK 0 5.064 -0.033 2.914 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.685 -1.553 -0.201 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.495 -1.184 -2.340 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.867 -1.113 -3.072 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.568 0.337 -2.171 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 121 122 CONECT 3 2 4 5 123 CONECT 4 3 124 125 126 CONECT 5 3 6 116 127 CONECT 6 5 7 128 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 16 129 CONECT 10 9 11 12 130 CONECT 11 10 131 132 133 CONECT 12 10 13 134 135 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 136 CONECT 16 9 17 137 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 24 138 CONECT 20 19 21 139 140 CONECT 21 20 22 23 CONECT 22 21 141 142 CONECT 23 21 CONECT 24 19 25 143 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 144 145 CONECT 28 27 29 146 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 38 147 CONECT 32 31 33 35 148 CONECT 33 32 34 CONECT 34 33 149 150 151 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 152 CONECT 38 31 39 153 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 47 154 CONECT 42 41 43 155 156 CONECT 43 42 44 157 158 CONECT 44 43 45 159 160 CONECT 45 44 46 161 162 CONECT 46 45 163 164 CONECT 47 41 48 165 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 166 CONECT 51 50 52 167 168 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 169 CONECT 55 50 56 170 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 60 171 CONECT 59 58 172 173 174 CONECT 60 58 61 175 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 176 177 CONECT 64 63 65 66 CONECT 65 64 178 179 180 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 113 181 CONECT 69 68 70 182 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 108 183 CONECT 73 72 74 184 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 82 185 CONECT 77 76 78 186 187 CONECT 78 77 79 188 189 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 190 CONECT 82 76 83 191 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 96 192 CONECT 86 85 87 193 194 CONECT 87 86 88 95 CONECT 88 87 89 195 CONECT 89 88 90 196 CONECT 90 89 91 95 CONECT 91 90 92 197 CONECT 92 91 93 198 CONECT 93 92 94 199 CONECT 94 93 95 200 CONECT 95 94 87 90 CONECT 96 85 97 201 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 202 203 CONECT 100 99 101 204 205 CONECT 101 100 102 206 207 CONECT 102 101 103 208 209 CONECT 103 102 104 210 211 CONECT 104 103 105 212 213 CONECT 105 104 106 107 214 CONECT 106 105 215 216 217 CONECT 107 105 218 219 220 CONECT 108 72 109 110 221 CONECT 109 108 222 CONECT 110 108 111 112 CONECT 111 110 223 224 CONECT 112 110 CONECT 113 68 114 115 225 CONECT 114 113 226 227 228 CONECT 115 113 116 CONECT 116 115 117 5 CONECT 117 116 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 2 CONECT 122 2 CONECT 123 3 CONECT 124 4 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 6 CONECT 129 9 CONECT 130 10 CONECT 131 11 CONECT 132 11 CONECT 133 11 CONECT 134 12 CONECT 135 12 CONECT 136 15 CONECT 137 16 CONECT 138 19 CONECT 139 20 CONECT 140 20 CONECT 141 22 CONECT 142 22 CONECT 143 24 CONECT 144 27 CONECT 145 27 CONECT 146 28 CONECT 147 31 CONECT 148 32 CONECT 149 34 CONECT 150 34 CONECT 151 34 CONECT 152 37 CONECT 153 38 CONECT 154 41 CONECT 155 42 CONECT 156 42 CONECT 157 43 CONECT 158 43 CONECT 159 44 CONECT 160 44 CONECT 161 45 CONECT 162 45 CONECT 163 46 CONECT 164 46 CONECT 165 47 CONECT 166 50 CONECT 167 51 CONECT 168 51 CONECT 169 54 CONECT 170 55 CONECT 171 58 CONECT 172 59 CONECT 173 59 CONECT 174 59 CONECT 175 60 CONECT 176 63 CONECT 177 63 CONECT 178 65 CONECT 179 65 CONECT 180 65 CONECT 181 68 CONECT 182 69 CONECT 183 72 CONECT 184 73 CONECT 185 76 CONECT 186 77 CONECT 187 77 CONECT 188 78 CONECT 189 78 CONECT 190 81 CONECT 191 82 CONECT 192 85 CONECT 193 86 CONECT 194 86 CONECT 195 88 CONECT 196 89 CONECT 197 91 CONECT 198 92 CONECT 199 93 CONECT 200 94 CONECT 201 96 CONECT 202 99 CONECT 203 99 CONECT 204 100 CONECT 205 100 CONECT 206 101 CONECT 207 101 CONECT 208 102 CONECT 209 102 CONECT 210 103 CONECT 211 103 CONECT 212 104 CONECT 213 104 CONECT 214 105 CONECT 215 106 CONECT 216 106 CONECT 217 106 CONECT 218 107 CONECT 219 107 CONECT 220 107 CONECT 221 108 CONECT 222 109 CONECT 223 111 CONECT 224 111 CONECT 225 113 CONECT 226 114 CONECT 227 114 CONECT 228 114 MASTER 0 0 0 0 0 0 0 0 228 0 460 0 END SMILES for NP0011878 (A-54145 B1)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0011878 (A-54145 B1)InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1 3D Structure for NP0011878 (A-54145 B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H111N17O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1658.7830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1657.78353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CCCCCCC(C)C)[C@@H](O)C(N)=O)[C@@H](C)OC1=O)[C@@H](OC)C(O)=O)[C@H](C)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CBNVAXBNVYSAHR-KRNKDTLPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020423 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438725 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132521888 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
