Showing NP-Card for SNA-60-367-18 (NP0004925)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:19:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SNA-60-367-18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SNA-60-367-18 is found in Bacillus and Bacillus sp. SNA-60-367. Based on a literature review very few articles have been published on 4-[(4-amino-1-{[4-(butan-2-yl)-22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,18-dioxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0¹³,¹⁷]Tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]-4-[(1-hydroxyhexadecylidene)amino]butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004925 (SNA-60-367-18)
Mrv1652307012117593D
219222 0 0 0 0 999 V2000
19.2718 3.2965 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
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103219 1 0 0 0 0
M END
3D MOL for NP0004925 (SNA-60-367-18)
RDKit 3D
219222 0 0 0 0 0 0 0 0999 V2000
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102218 1 0
103219 1 0
M END
3D SDF for NP0004925 (SNA-60-367-18)
Mrv1652307012117593D
219222 0 0 0 0 999 V2000
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62179 1 0 0 0 0
63180 1 0 0 0 0
64181 1 0 0 0 0
67182 1 6 0 0 0
68183 1 0 0 0 0
68184 1 0 0 0 0
69185 1 0 0 0 0
69186 1 0 0 0 0
71187 1 0 0 0 0
71188 1 0 0 0 0
73189 1 0 0 0 0
76190 1 6 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
78193 1 0 0 0 0
78194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
83197 1 6 0 0 0
84198 1 1 0 0 0
85199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
86202 1 0 0 0 0
86203 1 0 0 0 0
86204 1 0 0 0 0
87205 1 0 0 0 0
90206 1 1 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
92209 1 0 0 0 0
92210 1 0 0 0 0
95211 1 0 0 0 0
96212 1 0 0 0 0
99213 1 1 0 0 0
100214 1 6 0 0 0
101215 1 0 0 0 0
101216 1 0 0 0 0
101217 1 0 0 0 0
102218 1 0 0 0 0
103219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004925
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C74H114N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-25-59(90)77-52(35-38-60(91)92)66(96)78-51(23-21-40-75)65(95)81-56-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)55(42-47-26-30-49(88)31-27-47)82-67(97)53(34-37-58(76)89)79-71(101)57-24-22-41-86(57)73(103)62(44(3)4)83-68(98)54(36-39-61(93)94)80-72(102)64(46(6)87)85-70(56)100/h26-33,44-46,51-57,62-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,96)(H,79,101)(H,80,102)(H,81,95)(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t45-,46+,51-,52+,53+,54+,55+,56+,57-,62+,63+,64-/m1/s1
> <INCHI_KEY>
NGDNPQANYNDBAJ-UHFFFAOYSA-N
> <FORMULA>
C74H114N12O19
> <MOLECULAR_WEIGHT>
1475.791
> <EXACT_MASS>
1474.832319499
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
162.07602360723843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(4-amino-1-{[(10S,13R,19S,22S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl)carbamoyl]-4-hexadecanamidobutanoic acid
> <ALOGPS_LOGP>
0.29
> <JCHEM_LOGP>
0.5873469088438165
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.102319859382802
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4950228523652305
> <JCHEM_PKA_STRONGEST_BASIC>
9.847948161543586
> <JCHEM_POLAR_SURFACE_AREA>
492.67999999999984
> <JCHEM_REFRACTIVITY>
382.9136
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.15e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-amino-1-{[(10S,13R,19S,22S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-isopropyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl)carbamoyl]-4-hexadecanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004925 (SNA-60-367-18)
RDKit 3D
219222 0 0 0 0 0 0 0 0999 V2000
19.2718 3.2965 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6067 2.5145 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6923 1.6033 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2484 0.2839 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3654 0.0669 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8155 -1.3834 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1522 -1.7842 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1516 -0.9151 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8519 -0.7431 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6901 0.0857 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2982 -0.3309 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3661 -0.2704 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9285 1.0676 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4307 0.9913 2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1958 0.5730 3.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 -0.5122 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3412 -1.1994 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2042 -0.2897 2.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3941 -0.4165 1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0599 0.0715 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6039 -0.8161 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5743 -1.8542 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6386 -1.8540 -1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3781 -3.0242 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -0.6372 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 -0.0789 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 -1.9007 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -2.1835 -0.9181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7872 -0.7743 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2139 -0.9309 -2.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 0.5143 -3.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 0.6638 -4.8073 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -3.0989 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -4.3171 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.4170 -0.8815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 -2.5283 -1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3542 -3.4250 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 -3.5249 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -2.6814 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -2.8375 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6881 -3.8545 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 -4.7133 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -4.6036 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -3.9965 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2127 -3.5873 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 -4.5447 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -2.3518 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1961 -1.3548 0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3045 -0.4056 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6990 -2.0932 2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9699 -1.0189 3.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 -2.0714 -1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -1.2287 -2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2378 -2.0917 -3.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1089 0.1395 -2.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6137 1.4917 -3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2654 3.5735 -3.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3039 4.2659 -2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8011 3.9364 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1165 2.7962 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1964 2.1512 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6169 0.3540 -2.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3967 -0.3771 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9712 -0.6032 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6760 -1.9088 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 -1.7190 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8843 -2.3577 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1474 -1.4434 2.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2526 -3.5306 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9322 0.4034 0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2000 1.4558 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8478 1.5981 2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0563 2.3085 1.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4241 3.7797 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 3.9372 2.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5959 2.9815 2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6409 2.5594 1.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 2.5929 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 3.5316 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 1.9271 -0.7482 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2094 0.5297 -1.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8439 0.1522 -2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0634 -0.3903 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 2.1295 -1.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 1.4045 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 0.6188 -1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 1.3520 0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2672 1.4458 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 0.4043 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 0.3152 3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -0.7911 3.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 1.4695 4.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 2.2027 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 2.1043 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 3.1159 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 0.8049 0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2143 0.1112 1.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0429 0.9902 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -0.6478 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 0.1076 -0.7318 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.0629 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.0469 -2.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9264 4.2728 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2159 3.7070 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4673 2.8811 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1181 3.1632 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5217 1.8523 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6184 2.2644 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4573 1.8009 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3111 -0.5524 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3455 -0.1013 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8040 0.2250 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4434 0.6817 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7401 -2.0114 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2618 -1.4145 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3538 -2.6376 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6931 -2.4874 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1246 -1.0088 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6016 0.1950 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2638 -0.1503 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3851 -1.7609 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4075 -0.0830 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5264 1.1347 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3982 -1.3485 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1178 0.4178 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 -0.7701 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5546 -0.9296 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5266 1.8701 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9201 1.2374 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2983 0.7228 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4376 2.1980 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4280 1.4772 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0590 0.3131 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -0.1637 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1267 0.9422 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8557 0.7778 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 0.8091 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -0.1099 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 -1.2670 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -3.3870 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9489 -2.3739 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -2.5311 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -0.3187 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 -0.2139 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 -1.3395 -3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 -1.4903 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 1.2457 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 0.6998 -3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 0.1333 -5.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9251 1.0013 -5.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 -1.5320 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -3.0357 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -3.1599 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -4.4133 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -1.6159 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 -2.1308 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3837 -5.4293 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6302 -1.8378 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9771 -0.7055 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4348 -0.3425 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1112 0.1883 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004925 (SNA-60-367-18)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 19.272 3.297 0.535 0.00 0.00 C+0 HETATM 2 C UNK 0 19.607 2.515 -0.663 0.00 0.00 C+0 HETATM 3 C UNK 0 18.692 1.603 -1.312 0.00 0.00 C+0 HETATM 4 C UNK 0 18.248 0.284 -0.937 0.00 0.00 C+0 HETATM 5 C UNK 0 17.365 0.067 0.220 0.00 0.00 C+0 HETATM 6 C UNK 0 16.816 -1.383 0.079 0.00 0.00 C+0 HETATM 7 C UNK 0 16.152 -1.784 1.315 0.00 0.00 C+0 HETATM 8 C UNK 0 15.152 -0.915 1.978 0.00 0.00 C+0 HETATM 9 C UNK 0 13.852 -0.743 1.322 0.00 0.00 C+0 HETATM 10 C UNK 0 13.690 0.086 0.092 0.00 0.00 C+0 HETATM 11 C UNK 0 12.298 -0.331 -0.498 0.00 0.00 C+0 HETATM 12 C UNK 0 11.366 -0.270 0.646 0.00 0.00 C+0 HETATM 13 C UNK 0 10.928 1.068 1.177 0.00 0.00 C+0 HETATM 14 C UNK 0 10.431 0.991 2.567 0.00 0.00 C+0 HETATM 15 C UNK 0 9.196 0.573 3.134 0.00 0.00 C+0 HETATM 16 C UNK 0 8.573 -0.512 2.207 0.00 0.00 C+0 HETATM 17 O UNK 0 9.341 -1.199 1.676 0.00 0.00 O+0 HETATM 18 N UNK 0 7.204 -0.290 2.205 0.00 0.00 N+0 HETATM 19 C UNK 0 6.394 -0.417 1.175 0.00 0.00 C+0 HETATM 20 C UNK 0 7.060 0.072 -0.216 0.00 0.00 C+0 HETATM 21 C UNK 0 7.604 -0.816 -1.127 0.00 0.00 C+0 HETATM 22 C UNK 0 8.574 -1.854 -1.152 0.00 0.00 C+0 HETATM 23 O UNK 0 9.639 -1.854 -1.778 0.00 0.00 O+0 HETATM 24 O UNK 0 8.378 -3.024 -0.387 0.00 0.00 O+0 HETATM 25 C UNK 0 5.032 -0.637 0.817 0.00 0.00 C+0 HETATM 26 O UNK 0 4.010 -0.079 0.984 0.00 0.00 O+0 HETATM 27 N UNK 0 5.103 -1.901 -0.102 0.00 0.00 N+0 HETATM 28 C UNK 0 4.120 -2.184 -0.918 0.00 0.00 C+0 HETATM 29 C UNK 0 3.787 -0.774 -1.567 0.00 0.00 C+0 HETATM 30 C UNK 0 3.214 -0.931 -2.928 0.00 0.00 C+0 HETATM 31 C UNK 0 2.974 0.514 -3.401 0.00 0.00 C+0 HETATM 32 N UNK 0 2.998 0.664 -4.807 0.00 0.00 N+0 HETATM 33 C UNK 0 3.019 -3.099 -1.033 0.00 0.00 C+0 HETATM 34 O UNK 0 3.037 -4.317 -1.300 0.00 0.00 O+0 HETATM 35 N UNK 0 1.786 -2.417 -0.882 0.00 0.00 N+0 HETATM 36 C UNK 0 0.430 -2.528 -1.123 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.354 -3.425 -0.325 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.893 -3.525 -0.476 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.597 -2.681 0.320 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.942 -2.837 0.586 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.688 -3.854 0.126 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.998 -4.713 -0.626 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.629 -4.604 -0.955 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.043 -3.997 0.398 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.213 -3.587 0.356 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.056 -4.545 0.895 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.867 -2.352 -0.031 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.196 -1.355 0.991 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.305 -0.406 1.721 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.699 -2.093 2.310 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.970 -1.019 3.367 0.00 0.00 C+0 HETATM 52 N UNK 0 -8.105 -2.071 -1.422 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.783 -1.229 -2.426 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.238 -2.092 -3.336 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.109 0.140 -2.700 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.614 1.492 -3.178 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.685 2.534 -2.880 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.265 3.574 -3.408 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.304 4.266 -2.748 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.801 3.936 -1.558 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.704 4.282 -0.628 0.00 0.00 O+0 HETATM 62 C UNK 0 -11.117 2.796 -1.049 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.196 2.151 -1.601 0.00 0.00 C+0 HETATM 64 N UNK 0 -10.617 0.354 -2.605 0.00 0.00 N+0 HETATM 65 C UNK 0 -11.397 -0.377 -1.704 0.00 0.00 C+0 HETATM 66 O UNK 0 -12.423 -0.877 -2.170 0.00 0.00 O+0 HETATM 67 C UNK 0 -10.971 -0.603 -0.276 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.676 -1.909 0.126 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.169 -1.719 -0.153 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.884 -2.358 0.979 0.00 0.00 C+0 HETATM 71 N UNK 0 -14.147 -1.443 2.038 0.00 0.00 N+0 HETATM 72 O UNK 0 -14.253 -3.531 1.064 0.00 0.00 O+0 HETATM 73 N UNK 0 -10.932 0.403 0.700 0.00 0.00 N+0 HETATM 74 C UNK 0 -10.200 1.456 1.483 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.848 1.598 2.614 0.00 0.00 O+0 HETATM 76 C UNK 0 -9.056 2.309 1.244 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.424 3.780 1.589 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.759 3.937 2.989 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.596 2.982 2.884 0.00 0.00 C+0 HETATM 80 N UNK 0 -7.641 2.559 1.462 0.00 0.00 N+0 HETATM 81 C UNK 0 -6.515 2.593 0.449 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.663 3.532 0.868 0.00 0.00 O+0 HETATM 83 C UNK 0 -6.102 1.927 -0.748 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.209 0.530 -1.281 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.844 0.152 -2.692 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.063 -0.390 -0.718 0.00 0.00 C+0 HETATM 87 N UNK 0 -4.713 2.130 -1.285 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.579 1.405 -1.037 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.055 0.619 -1.950 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.795 1.352 0.191 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.267 1.446 1.566 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.951 0.404 2.238 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.670 0.315 3.510 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.044 -0.791 3.950 0.00 0.00 O+0 HETATM 95 O UNK 0 -4.953 1.470 4.177 0.00 0.00 O+0 HETATM 96 N UNK 0 -1.637 2.203 -0.177 0.00 0.00 N+0 HETATM 97 C UNK 0 -0.421 2.104 0.417 0.00 0.00 C+0 HETATM 98 O UNK 0 0.057 3.116 0.966 0.00 0.00 O+0 HETATM 99 C UNK 0 0.349 0.805 0.510 0.00 0.00 C+0 HETATM 100 C UNK 0 0.214 0.111 1.763 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.043 0.990 2.930 0.00 0.00 C+0 HETATM 102 O UNK 0 1.358 -0.648 2.127 0.00 0.00 O+0 HETATM 103 N UNK 0 0.417 0.108 -0.732 0.00 0.00 N+0 HETATM 104 C UNK 0 0.028 -1.063 -1.371 0.00 0.00 C+0 HETATM 105 O UNK 0 -0.732 -1.047 -2.345 0.00 0.00 O+0 HETATM 106 H UNK 0 19.926 4.273 0.493 0.00 0.00 H+0 HETATM 107 H UNK 0 18.216 3.707 0.468 0.00 0.00 H+0 HETATM 108 H UNK 0 19.467 2.881 1.512 0.00 0.00 H+0 HETATM 109 H UNK 0 20.118 3.163 -1.447 0.00 0.00 H+0 HETATM 110 H UNK 0 20.522 1.852 -0.287 0.00 0.00 H+0 HETATM 111 H UNK 0 17.618 2.264 -0.966 0.00 0.00 H+0 HETATM 112 H UNK 0 18.457 1.801 -2.403 0.00 0.00 H+0 HETATM 113 H UNK 0 18.311 -0.552 -1.668 0.00 0.00 H+0 HETATM 114 H UNK 0 19.346 -0.101 -0.368 0.00 0.00 H+0 HETATM 115 H UNK 0 17.804 0.225 1.179 0.00 0.00 H+0 HETATM 116 H UNK 0 16.443 0.682 0.035 0.00 0.00 H+0 HETATM 117 H UNK 0 17.740 -2.011 -0.071 0.00 0.00 H+0 HETATM 118 H UNK 0 16.262 -1.415 -0.860 0.00 0.00 H+0 HETATM 119 H UNK 0 15.354 -2.638 0.871 0.00 0.00 H+0 HETATM 120 H UNK 0 16.693 -2.487 1.954 0.00 0.00 H+0 HETATM 121 H UNK 0 15.125 -1.009 3.060 0.00 0.00 H+0 HETATM 122 H UNK 0 15.602 0.195 1.887 0.00 0.00 H+0 HETATM 123 H UNK 0 13.264 -0.150 2.167 0.00 0.00 H+0 HETATM 124 H UNK 0 13.385 -1.761 1.223 0.00 0.00 H+0 HETATM 125 H UNK 0 14.408 -0.083 -0.690 0.00 0.00 H+0 HETATM 126 H UNK 0 13.526 1.135 0.395 0.00 0.00 H+0 HETATM 127 H UNK 0 12.398 -1.349 -0.893 0.00 0.00 H+0 HETATM 128 H UNK 0 12.118 0.418 -1.269 0.00 0.00 H+0 HETATM 129 H UNK 0 11.886 -0.770 1.552 0.00 0.00 H+0 HETATM 130 H UNK 0 10.555 -0.930 0.420 0.00 0.00 H+0 HETATM 131 H UNK 0 11.527 1.870 0.855 0.00 0.00 H+0 HETATM 132 H UNK 0 9.920 1.237 0.541 0.00 0.00 H+0 HETATM 133 H UNK 0 11.298 0.723 3.232 0.00 0.00 H+0 HETATM 134 H UNK 0 10.438 2.198 2.849 0.00 0.00 H+0 HETATM 135 H UNK 0 8.428 1.477 2.927 0.00 0.00 H+0 HETATM 136 H UNK 0 9.059 0.313 4.141 0.00 0.00 H+0 HETATM 137 H UNK 0 6.730 -0.164 3.228 0.00 0.00 H+0 HETATM 138 H UNK 0 6.127 0.942 1.351 0.00 0.00 H+0 HETATM 139 H UNK 0 7.856 0.778 0.182 0.00 0.00 H+0 HETATM 140 H UNK 0 6.340 0.809 -0.659 0.00 0.00 H+0 HETATM 141 H UNK 0 7.993 -0.110 -2.075 0.00 0.00 H+0 HETATM 142 H UNK 0 6.714 -1.267 -1.781 0.00 0.00 H+0 HETATM 143 H UNK 0 7.725 -3.387 0.182 0.00 0.00 H+0 HETATM 144 H UNK 0 5.949 -2.374 0.113 0.00 0.00 H+0 HETATM 145 H UNK 0 4.750 -2.531 -2.002 0.00 0.00 H+0 HETATM 146 H UNK 0 3.046 -0.319 -0.892 0.00 0.00 H+0 HETATM 147 H UNK 0 4.678 -0.214 -1.507 0.00 0.00 H+0 HETATM 148 H UNK 0 4.051 -1.339 -3.604 0.00 0.00 H+0 HETATM 149 H UNK 0 2.321 -1.490 -2.991 0.00 0.00 H+0 HETATM 150 H UNK 0 3.483 1.246 -2.831 0.00 0.00 H+0 HETATM 151 H UNK 0 1.834 0.700 -3.189 0.00 0.00 H+0 HETATM 152 H UNK 0 2.403 0.133 -5.392 0.00 0.00 H+0 HETATM 153 H UNK 0 3.925 1.001 -5.168 0.00 0.00 H+0 HETATM 154 H UNK 0 2.007 -1.532 -0.186 0.00 0.00 H+0 HETATM 155 H UNK 0 0.551 -3.036 -2.190 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.207 -3.160 0.855 0.00 0.00 H+0 HETATM 157 H UNK 0 0.132 -4.413 -0.226 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.314 -1.616 0.657 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.260 -2.131 1.391 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.482 -5.621 -1.103 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.384 -5.429 -1.726 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.630 -1.838 -0.104 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.977 -0.706 0.690 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.435 -0.343 2.068 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.111 0.188 2.419 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.427 0.476 0.905 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.523 -2.674 2.140 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.735 -2.566 2.691 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.003 -1.547 4.355 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.836 -0.436 3.206 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.995 -0.413 3.583 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.502 -2.838 -2.025 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.287 -0.122 -4.010 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.855 1.883 -2.450 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.222 1.659 -4.147 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.916 3.895 -4.345 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.716 5.151 -3.250 0.00 0.00 H+0 HETATM 178 H UNK 0 -13.499 3.717 -0.458 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.580 2.440 -0.067 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.558 1.300 -1.217 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.966 1.077 -3.249 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.963 -1.066 -0.548 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.300 -2.728 -0.559 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.473 -2.176 1.128 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.398 -2.377 -1.083 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.481 -0.744 -0.346 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.286 -1.158 2.619 0.00 0.00 H+0 HETATM 188 H UNK 0 -15.031 -1.060 2.268 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.033 0.446 1.083 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.921 2.105 0.088 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.432 4.041 1.669 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.856 4.433 0.849 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.461 3.624 3.811 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.606 4.986 3.134 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.776 2.119 3.583 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.713 3.484 3.206 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.692 2.539 -1.518 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.115 0.127 -0.970 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.757 0.160 -3.310 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.037 0.196 -3.371 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.864 -1.097 -2.483 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.766 -0.007 0.114 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.599 -1.334 -0.508 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.349 -0.769 -1.494 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.650 2.844 -2.059 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.283 0.291 0.156 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.279 1.611 2.100 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.660 2.519 1.751 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.000 -0.346 2.585 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.410 -0.371 1.623 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.887 2.293 3.590 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.851 2.833 -1.004 0.00 0.00 H+0 HETATM 213 H UNK 0 1.488 1.232 0.609 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.650 -0.646 1.734 0.00 0.00 H+0 HETATM 215 H UNK 0 0.039 0.376 3.872 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.124 1.236 2.974 0.00 0.00 H+0 HETATM 217 H UNK 0 0.540 1.914 2.949 0.00 0.00 H+0 HETATM 218 H UNK 0 1.100 -1.444 2.588 0.00 0.00 H+0 HETATM 219 H UNK 0 0.984 0.790 -1.429 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 110 CONECT 3 2 4 111 112 CONECT 4 3 5 113 114 CONECT 5 4 6 115 116 CONECT 6 5 7 117 118 CONECT 7 6 8 119 120 CONECT 8 7 9 121 122 CONECT 9 8 10 123 124 CONECT 10 9 11 125 126 CONECT 11 10 12 127 128 CONECT 12 11 13 129 130 CONECT 13 12 14 131 132 CONECT 14 13 15 133 134 CONECT 15 14 16 135 136 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 137 CONECT 19 18 20 25 138 CONECT 20 19 21 139 140 CONECT 21 20 22 141 142 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 143 CONECT 25 19 26 27 CONECT 26 25 CONECT 27 25 28 144 CONECT 28 27 29 33 145 CONECT 29 28 30 146 147 CONECT 30 29 31 148 149 CONECT 31 30 32 150 151 CONECT 32 31 152 153 CONECT 33 28 34 35 CONECT 34 33 CONECT 35 33 36 154 CONECT 36 35 37 104 155 CONECT 37 36 38 156 157 CONECT 38 37 39 43 CONECT 39 38 40 158 CONECT 40 39 41 159 CONECT 41 40 42 44 CONECT 42 41 43 160 CONECT 43 42 38 161 CONECT 44 41 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 162 CONECT 48 47 49 50 163 CONECT 49 48 164 165 166 CONECT 50 48 51 167 168 CONECT 51 50 169 170 171 CONECT 52 47 53 172 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 64 173 CONECT 56 55 57 174 175 CONECT 57 56 58 63 CONECT 58 57 59 176 CONECT 59 58 60 177 CONECT 60 59 61 62 CONECT 61 60 178 CONECT 62 60 63 179 CONECT 63 62 57 180 CONECT 64 55 65 181 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 73 182 CONECT 68 67 69 183 184 CONECT 69 68 70 185 186 CONECT 70 69 71 72 CONECT 71 70 187 188 CONECT 72 70 CONECT 73 67 74 189 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 190 CONECT 77 76 78 191 192 CONECT 78 77 79 193 194 CONECT 79 78 80 195 196 CONECT 80 79 81 76 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 197 CONECT 84 83 85 86 198 CONECT 85 84 199 200 201 CONECT 86 84 202 203 204 CONECT 87 83 88 205 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 96 206 CONECT 91 90 92 207 208 CONECT 92 91 93 209 210 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 211 CONECT 96 90 97 212 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 103 213 CONECT 100 99 101 102 214 CONECT 101 100 215 216 217 CONECT 102 100 218 CONECT 103 99 104 219 CONECT 104 103 105 36 CONECT 105 104 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 2 CONECT 111 3 CONECT 112 3 CONECT 113 4 CONECT 114 4 CONECT 115 5 CONECT 116 5 CONECT 117 6 CONECT 118 6 CONECT 119 7 CONECT 120 7 CONECT 121 8 CONECT 122 8 CONECT 123 9 CONECT 124 9 CONECT 125 10 CONECT 126 10 CONECT 127 11 CONECT 128 11 CONECT 129 12 CONECT 130 12 CONECT 131 13 CONECT 132 13 CONECT 133 14 CONECT 134 14 CONECT 135 15 CONECT 136 15 CONECT 137 18 CONECT 138 19 CONECT 139 20 CONECT 140 20 CONECT 141 21 CONECT 142 21 CONECT 143 24 CONECT 144 27 CONECT 145 28 CONECT 146 29 CONECT 147 29 CONECT 148 30 CONECT 149 30 CONECT 150 31 CONECT 151 31 CONECT 152 32 CONECT 153 32 CONECT 154 35 CONECT 155 36 CONECT 156 37 CONECT 157 37 CONECT 158 39 CONECT 159 40 CONECT 160 42 CONECT 161 43 CONECT 162 47 CONECT 163 48 CONECT 164 49 CONECT 165 49 CONECT 166 49 CONECT 167 50 CONECT 168 50 CONECT 169 51 CONECT 170 51 CONECT 171 51 CONECT 172 52 CONECT 173 55 CONECT 174 56 CONECT 175 56 CONECT 176 58 CONECT 177 59 CONECT 178 61 CONECT 179 62 CONECT 180 63 CONECT 181 64 CONECT 182 67 CONECT 183 68 CONECT 184 68 CONECT 185 69 CONECT 186 69 CONECT 187 71 CONECT 188 71 CONECT 189 73 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 78 CONECT 194 78 CONECT 195 79 CONECT 196 79 CONECT 197 83 CONECT 198 84 CONECT 199 85 CONECT 200 85 CONECT 201 85 CONECT 202 86 CONECT 203 86 CONECT 204 86 CONECT 205 87 CONECT 206 90 CONECT 207 91 CONECT 208 91 CONECT 209 92 CONECT 210 92 CONECT 211 95 CONECT 212 96 CONECT 213 99 CONECT 214 100 CONECT 215 101 CONECT 216 101 CONECT 217 101 CONECT 218 102 CONECT 219 103 MASTER 0 0 0 0 0 0 0 0 219 0 444 0 END SMILES for NP0004925 (SNA-60-367-18)[H]OC(=O)C([H])([H])C([H])([H])[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0004925 (SNA-60-367-18)InChI=1S/C74H114N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-25-59(90)77-52(35-38-60(91)92)66(96)78-51(23-21-40-75)65(95)81-56-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)55(42-47-26-30-49(88)31-27-47)82-67(97)53(34-37-58(76)89)79-71(101)57-24-22-41-86(57)73(103)62(44(3)4)83-68(98)54(36-39-61(93)94)80-72(102)64(46(6)87)85-70(56)100/h26-33,44-46,51-57,62-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,96)(H,79,101)(H,80,102)(H,81,95)(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t45-,46+,51-,52+,53+,54+,55+,56+,57-,62+,63+,64-/m1/s1 3D Structure for NP0004925 (SNA-60-367-18) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H114N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1475.7910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1474.83232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(4-amino-1-{[(10S,13R,19S,22S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl)carbamoyl]-4-hexadecanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(4-amino-1-{[(10S,13R,19S,22S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-isopropyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl)carbamoyl]-4-hexadecanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)NC(CCC(O)=O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(OC(=O)C(NC(=O)C(CC3=CC=C(O)C=C3)NC(=O)C(CCC(N)=O)NC(=O)C3CCCN3C(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(NC1=O)C(C)O)C(C)C)C(C)CC)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H114N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-25-59(90)77-52(35-38-60(91)92)66(96)78-51(23-21-40-75)65(95)81-56-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)55(42-47-26-30-49(88)31-27-47)82-67(97)53(34-37-58(76)89)79-71(101)57-24-22-41-86(57)73(103)62(44(3)4)83-68(98)54(36-39-61(93)94)80-72(102)64(46(6)87)85-70(56)100/h26-33,44-46,51-57,62-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,96)(H,79,101)(H,80,102)(H,81,95)(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NGDNPQANYNDBAJ-UHFFFAOYSA-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 | NPA021242 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85352709 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
