Showing NP-Card for SNA-60-367-14 (NP0004923)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:19:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SNA-60-367-14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SNA-60-367-14 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]-19-methyl-3,18-dioxo-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 NP0004923 (SNA-60-367-14)
Mrv1652307012117593D
213216 0 0 0 0 999 V2000
18.5436 3.3386 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
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29144 1 0 0 0 0
29145 1 0 0 0 0
30146 1 0 0 0 0
30147 1 0 0 0 0
31148 1 0 0 0 0
31149 1 0 0 0 0
32150 1 0 0 0 0
32151 1 0 0 0 0
35152 1 0 0 0 0
36153 1 6 0 0 0
37154 1 0 0 0 0
37155 1 0 0 0 0
39156 1 0 0 0 0
40157 1 0 0 0 0
42158 1 0 0 0 0
43159 1 0 0 0 0
47160 1 6 0 0 0
48161 1 1 0 0 0
49162 1 0 0 0 0
49163 1 0 0 0 0
49164 1 0 0 0 0
50165 1 0 0 0 0
50166 1 0 0 0 0
51167 1 0 0 0 0
51168 1 0 0 0 0
51169 1 0 0 0 0
52170 1 0 0 0 0
55171 1 6 0 0 0
56172 1 0 0 0 0
56173 1 0 0 0 0
58174 1 0 0 0 0
59175 1 0 0 0 0
61176 1 0 0 0 0
62177 1 0 0 0 0
63178 1 0 0 0 0
64179 1 0 0 0 0
67180 1 6 0 0 0
68181 1 0 0 0 0
68182 1 0 0 0 0
69183 1 0 0 0 0
69184 1 0 0 0 0
71185 1 0 0 0 0
71186 1 0 0 0 0
73187 1 0 0 0 0
76188 1 6 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 0 0 0 0
79194 1 0 0 0 0
83195 1 6 0 0 0
84196 1 0 0 0 0
84197 1 0 0 0 0
84198 1 0 0 0 0
85199 1 0 0 0 0
88200 1 1 0 0 0
89201 1 0 0 0 0
89202 1 0 0 0 0
90203 1 0 0 0 0
90204 1 0 0 0 0
93205 1 0 0 0 0
94206 1 0 0 0 0
97207 1 6 0 0 0
98208 1 1 0 0 0
99209 1 0 0 0 0
99210 1 0 0 0 0
99211 1 0 0 0 0
100212 1 0 0 0 0
101213 1 0 0 0 0
M END
3D MOL for NP0004923 (SNA-60-367-14)
RDKit 3D
213216 0 0 0 0 0 0 0 0999 V2000
18.5436 3.3386 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4533 3.9436 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.9743 4.1824 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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21139 1 0
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97207 1 6
98208 1 1
99209 1 0
99210 1 0
99211 1 0
100212 1 0
101213 1 0
M END
3D SDF for NP0004923 (SNA-60-367-14)
Mrv1652307012117593D
213216 0 0 0 0 999 V2000
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NP0004923
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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])([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/C72H110N12O19/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-58(88)76-51(34-37-59(89)90)65(95)77-50(22-20-39-73)64(94)80-55-42-47-27-31-49(32-28-47)103-72(102)61(43(3)7-2)82-67(97)54(41-46-25-29-48(86)30-26-46)81-66(96)52(33-36-57(74)87)78-69(99)56-23-21-40-84(56)71(101)44(4)75-63(93)53(35-38-60(91)92)79-70(100)62(45(5)85)83-68(55)98/h25-32,43-45,50-56,61-62,85-86H,6-24,33-42,73H2,1-5H3,(H2,74,87)(H,75,93)(H,76,88)(H,77,95)(H,78,99)(H,79,100)(H,80,94)(H,81,96)(H,82,97)(H,83,98)(H,89,90)(H,91,92)/t43-,44-,45-,50+,51-,52-,53+,54+,55+,56-,61+,62+/m1/s1
> <INCHI_KEY>
AKORZGHZNSWPMF-UHFFFAOYSA-N
> <FORMULA>
C72H110N12O19
> <MOLECULAR_WEIGHT>
1447.737
> <EXACT_MASS>
1446.80101937
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
155.24853565655798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S)-4-amino-1-{[(4S,7S,10R,13R,19R,22S,25S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-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
> <ALOGPS_LOGP>
0.15
> <JCHEM_LOGP>
-0.31227544303706195
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.056582061633223
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4303417783953454
> <JCHEM_PKA_STRONGEST_BASIC>
9.847168422557111
> <JCHEM_POLAR_SURFACE_AREA>
492.67999999999984
> <JCHEM_REFRACTIVITY>
373.918
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.79e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S)-4-amino-1-{[(4S,7S,10R,13R,19R,22S,25S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-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 NP0004923 (SNA-60-367-14)
RDKit 3D
213216 0 0 0 0 0 0 0 0999 V2000
18.5436 3.3386 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4533 3.9436 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7645 3.2075 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4333 1.9035 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6876 0.8229 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4046 0.4252 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7605 -0.6711 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5118 -1.2380 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3429 -0.3249 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1320 -1.1100 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8845 -0.3020 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5022 0.3393 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3185 -0.6110 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2400 -1.6228 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8633 -1.0025 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7717 -1.9961 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0065 -3.1517 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -1.6780 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3499 -2.5974 0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0643 -3.2428 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2651 -3.9877 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0055 -4.6804 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 -4.5912 -3.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0081 -5.4244 -3.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -2.0028 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0089 -0.7758 1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -2.7884 1.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -2.2313 1.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7265 -1.4288 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 -2.1304 4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 -2.7980 4.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 -3.4019 5.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -1.4496 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -0.8059 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 -1.5083 0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 -0.7754 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3605 -1.7562 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -2.4874 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 -2.2050 -2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 -2.8020 -2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -3.6776 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 -3.9660 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -3.3858 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -4.2480 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4944 -3.7899 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 -4.7514 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8542 -2.4763 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1033 -1.7850 1.2399 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6639 -1.4468 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1957 -2.4562 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5701 -2.5506 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2836 -2.1534 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4411 -2.8571 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8850 -3.5126 1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4123 -3.0972 -0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1530 -2.6118 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9638 -1.1911 -2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0226 -0.2976 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8572 1.0307 -2.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5890 1.5773 -3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4339 2.9312 -3.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5172 0.7073 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7028 -0.6279 -2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7910 -2.8039 -0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2147 -2.0908 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7964 -2.7157 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1237 -0.6120 0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4629 -0.2257 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6101 -0.5267 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5781 0.2259 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5002 -0.0878 -1.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7878 1.1674 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0809 -0.2846 1.8119 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5506 0.9735 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5562 1.3150 3.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9781 1.9529 1.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1201 2.7615 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7744 4.2039 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0389 4.0232 2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0890 2.9221 1.8938 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7462 2.8252 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3288 2.9744 3.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6031 2.5638 1.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9278 2.6612 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 3.2309 1.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 3.5670 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 2.7733 1.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 4.5651 0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5138 5.2409 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 6.0160 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 7.1478 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1328 7.7856 1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9395 7.5655 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 4.2466 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 3.1027 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 2.8944 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 1.9278 -1.6516 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1436 2.1346 -2.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0541 3.2636 -3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 0.9871 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 0.7840 -0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -0.1131 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -0.4081 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9743 4.1824 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1626 2.9097 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8386 2.6309 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9972 4.9545 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4198 4.2743 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8281 3.0599 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3947 3.8734 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6982 1.5121 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4190 2.0191 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3758 -0.0991 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4927 0.9677 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7425 0.0189 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7852 1.3115 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5703 -0.3571 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5214 -1.5012 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7261 -1.6766 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2491 -2.1481 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0798 0.1094 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5826 0.5114 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0268 -2.0588 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4239 -1.3869 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0969 -0.9308 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0644 0.5320 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5160 0.8486 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2180 1.1485 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1506 -0.0014 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2737 -1.1896 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4316 -2.2040 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3180 -2.3434 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7576 -0.2739 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8176 -0.4295 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2958 -0.6871 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 -3.4099 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8212 -2.4738 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 -3.8797 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6282 -4.6728 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1197 -3.2864 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -5.8467 -4.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -3.8409 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 -3.0874 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -0.8979 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -0.5662 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0760 -1.3754 4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -2.8500 4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -3.6055 3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2790 -2.0830 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -2.7961 6.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 -4.3713 5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -2.0479 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 -0.0664 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -2.5161 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -1.1276 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -1.5623 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -2.4545 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -4.6773 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 -3.8204 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5197 -1.8060 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 -0.8000 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -2.1528 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -0.4598 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 -1.2046 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5903 -1.8103 3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
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33 34 2 0
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101213 1 0
M END
PDB for NP0004923 (SNA-60-367-14)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 18.544 3.339 1.169 0.00 0.00 C+0 HETATM 2 C UNK 0 19.453 3.944 0.169 0.00 0.00 C+0 HETATM 3 C UNK 0 19.765 3.208 -1.082 0.00 0.00 C+0 HETATM 4 C UNK 0 20.433 1.904 -0.922 0.00 0.00 C+0 HETATM 5 C UNK 0 19.688 0.823 -0.243 0.00 0.00 C+0 HETATM 6 C UNK 0 18.405 0.425 -0.995 0.00 0.00 C+0 HETATM 7 C UNK 0 17.761 -0.671 -0.208 0.00 0.00 C+0 HETATM 8 C UNK 0 16.512 -1.238 -0.748 0.00 0.00 C+0 HETATM 9 C UNK 0 15.343 -0.325 -0.897 0.00 0.00 C+0 HETATM 10 C UNK 0 14.132 -1.110 -1.402 0.00 0.00 C+0 HETATM 11 C UNK 0 12.884 -0.302 -1.529 0.00 0.00 C+0 HETATM 12 C UNK 0 12.502 0.339 -0.205 0.00 0.00 C+0 HETATM 13 C UNK 0 12.319 -0.611 0.917 0.00 0.00 C+0 HETATM 14 C UNK 0 11.240 -1.623 0.817 0.00 0.00 C+0 HETATM 15 C UNK 0 9.863 -1.002 0.663 0.00 0.00 C+0 HETATM 16 C UNK 0 8.772 -1.996 0.704 0.00 0.00 C+0 HETATM 17 O UNK 0 9.007 -3.152 1.083 0.00 0.00 O+0 HETATM 18 N UNK 0 7.417 -1.678 0.324 0.00 0.00 N+0 HETATM 19 C UNK 0 6.350 -2.597 0.400 0.00 0.00 C+0 HETATM 20 C UNK 0 6.064 -3.243 -0.936 0.00 0.00 C+0 HETATM 21 C UNK 0 7.265 -3.988 -1.410 0.00 0.00 C+0 HETATM 22 C UNK 0 7.005 -4.680 -2.699 0.00 0.00 C+0 HETATM 23 O UNK 0 5.889 -4.591 -3.245 0.00 0.00 O+0 HETATM 24 O UNK 0 8.008 -5.424 -3.287 0.00 0.00 O+0 HETATM 25 C UNK 0 5.068 -2.003 0.877 0.00 0.00 C+0 HETATM 26 O UNK 0 5.009 -0.776 1.051 0.00 0.00 O+0 HETATM 27 N UNK 0 3.902 -2.788 1.129 0.00 0.00 N+0 HETATM 28 C UNK 0 2.653 -2.231 1.533 0.00 0.00 C+0 HETATM 29 C UNK 0 2.727 -1.429 2.773 0.00 0.00 C+0 HETATM 30 C UNK 0 3.100 -2.130 4.032 0.00 0.00 C+0 HETATM 31 C UNK 0 4.423 -2.798 4.097 0.00 0.00 C+0 HETATM 32 N UNK 0 4.534 -3.402 5.435 0.00 0.00 N+0 HETATM 33 C UNK 0 2.011 -1.450 0.403 0.00 0.00 C+0 HETATM 34 O UNK 0 2.740 -0.806 -0.367 0.00 0.00 O+0 HETATM 35 N UNK 0 0.603 -1.508 0.298 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.080 -0.775 -0.767 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.361 -1.756 -1.917 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.690 -2.487 -1.778 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.761 -2.205 -2.593 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.031 -2.802 -2.373 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.245 -3.678 -1.349 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.188 -3.966 -0.550 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.906 -3.386 -0.744 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.500 -4.248 -1.123 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.494 -3.790 -0.291 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.251 -4.751 0.183 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.854 -2.476 0.142 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.103 -1.785 1.240 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.664 -1.447 0.947 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.196 -2.456 2.594 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.570 -2.551 3.152 0.00 0.00 C+0 HETATM 52 N UNK 0 -8.284 -2.153 0.212 0.00 0.00 N+0 HETATM 53 C UNK 0 -9.441 -2.857 0.108 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.885 -3.513 1.184 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.412 -3.097 -0.973 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.153 -2.612 -2.329 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.964 -1.191 -2.553 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.023 -0.298 -2.654 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.857 1.031 -2.910 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.589 1.577 -3.088 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.434 2.931 -3.350 0.00 0.00 O+0 HETATM 62 C UNK 0 -8.517 0.707 -2.991 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.703 -0.628 -2.733 0.00 0.00 C+0 HETATM 64 N UNK 0 -11.791 -2.804 -0.518 0.00 0.00 N+0 HETATM 65 C UNK 0 -12.215 -2.091 0.586 0.00 0.00 C+0 HETATM 66 O UNK 0 -12.796 -2.716 1.566 0.00 0.00 O+0 HETATM 67 C UNK 0 -12.124 -0.612 0.872 0.00 0.00 C+0 HETATM 68 C UNK 0 -13.463 -0.226 1.553 0.00 0.00 C+0 HETATM 69 C UNK 0 -14.610 -0.527 0.648 0.00 0.00 C+0 HETATM 70 C UNK 0 -14.578 0.226 -0.617 0.00 0.00 C+0 HETATM 71 N UNK 0 -15.500 -0.088 -1.689 0.00 0.00 N+0 HETATM 72 O UNK 0 -13.788 1.167 -0.871 0.00 0.00 O+0 HETATM 73 N UNK 0 -11.081 -0.285 1.812 0.00 0.00 N+0 HETATM 74 C UNK 0 -10.551 0.974 2.151 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.556 1.315 3.384 0.00 0.00 O+0 HETATM 76 C UNK 0 -9.978 1.953 1.213 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.120 2.761 0.638 0.00 0.00 C+0 HETATM 78 C UNK 0 -10.774 4.204 0.917 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.039 4.023 2.229 0.00 0.00 C+0 HETATM 80 N UNK 0 -9.089 2.922 1.894 0.00 0.00 N+0 HETATM 81 C UNK 0 -7.746 2.825 2.142 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.329 2.974 3.352 0.00 0.00 O+0 HETATM 83 C UNK 0 -6.603 2.564 1.213 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.928 2.661 -0.208 0.00 0.00 C+0 HETATM 85 N UNK 0 -5.393 3.231 1.578 0.00 0.00 N+0 HETATM 86 C UNK 0 -4.181 3.567 1.018 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.178 2.773 1.391 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.658 4.565 0.116 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.514 5.241 -0.871 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.669 6.016 -0.290 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.220 7.148 0.596 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.133 7.786 1.245 0.00 0.00 O+0 HETATM 93 O UNK 0 -3.939 7.566 0.771 0.00 0.00 O+0 HETATM 94 N UNK 0 -2.398 4.247 -0.558 0.00 0.00 N+0 HETATM 95 C UNK 0 -1.683 3.103 -0.732 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.608 2.894 -0.044 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.923 1.928 -1.652 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.144 2.135 -2.504 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.054 3.264 -3.492 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.331 0.987 -3.248 0.00 0.00 O+0 HETATM 101 N UNK 0 -2.179 0.784 -0.799 0.00 0.00 N+0 HETATM 102 C UNK 0 -1.270 -0.113 -0.241 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.565 -0.408 1.005 0.00 0.00 O+0 HETATM 104 H UNK 0 17.974 4.182 1.701 0.00 0.00 H+0 HETATM 105 H UNK 0 19.163 2.910 2.007 0.00 0.00 H+0 HETATM 106 H UNK 0 17.839 2.631 0.761 0.00 0.00 H+0 HETATM 107 H UNK 0 18.997 4.955 -0.131 0.00 0.00 H+0 HETATM 108 H UNK 0 20.420 4.274 0.679 0.00 0.00 H+0 HETATM 109 H UNK 0 18.828 3.060 -1.694 0.00 0.00 H+0 HETATM 110 H UNK 0 20.395 3.873 -1.765 0.00 0.00 H+0 HETATM 111 H UNK 0 20.698 1.512 -1.955 0.00 0.00 H+0 HETATM 112 H UNK 0 21.419 2.019 -0.356 0.00 0.00 H+0 HETATM 113 H UNK 0 20.376 -0.099 -0.294 0.00 0.00 H+0 HETATM 114 H UNK 0 19.493 0.968 0.816 0.00 0.00 H+0 HETATM 115 H UNK 0 18.742 0.019 -1.992 0.00 0.00 H+0 HETATM 116 H UNK 0 17.785 1.312 -1.147 0.00 0.00 H+0 HETATM 117 H UNK 0 17.570 -0.357 0.850 0.00 0.00 H+0 HETATM 118 H UNK 0 18.521 -1.501 -0.110 0.00 0.00 H+0 HETATM 119 H UNK 0 16.726 -1.677 -1.762 0.00 0.00 H+0 HETATM 120 H UNK 0 16.249 -2.148 -0.134 0.00 0.00 H+0 HETATM 121 H UNK 0 15.080 0.109 0.100 0.00 0.00 H+0 HETATM 122 H UNK 0 15.583 0.511 -1.571 0.00 0.00 H+0 HETATM 123 H UNK 0 14.027 -2.059 -0.890 0.00 0.00 H+0 HETATM 124 H UNK 0 14.424 -1.387 -2.467 0.00 0.00 H+0 HETATM 125 H UNK 0 12.097 -0.931 -1.959 0.00 0.00 H+0 HETATM 126 H UNK 0 13.064 0.532 -2.242 0.00 0.00 H+0 HETATM 127 H UNK 0 11.516 0.849 -0.405 0.00 0.00 H+0 HETATM 128 H UNK 0 13.218 1.149 -0.015 0.00 0.00 H+0 HETATM 129 H UNK 0 12.151 -0.001 1.844 0.00 0.00 H+0 HETATM 130 H UNK 0 13.274 -1.190 1.110 0.00 0.00 H+0 HETATM 131 H UNK 0 11.432 -2.204 -0.135 0.00 0.00 H+0 HETATM 132 H UNK 0 11.318 -2.343 1.629 0.00 0.00 H+0 HETATM 133 H UNK 0 9.758 -0.274 1.502 0.00 0.00 H+0 HETATM 134 H UNK 0 9.818 -0.430 -0.280 0.00 0.00 H+0 HETATM 135 H UNK 0 7.296 -0.687 -0.015 0.00 0.00 H+0 HETATM 136 H UNK 0 6.627 -3.410 1.131 0.00 0.00 H+0 HETATM 137 H UNK 0 5.821 -2.474 -1.708 0.00 0.00 H+0 HETATM 138 H UNK 0 5.165 -3.880 -0.844 0.00 0.00 H+0 HETATM 139 H UNK 0 7.628 -4.673 -0.639 0.00 0.00 H+0 HETATM 140 H UNK 0 8.120 -3.286 -1.647 0.00 0.00 H+0 HETATM 141 H UNK 0 7.925 -5.847 -4.211 0.00 0.00 H+0 HETATM 142 H UNK 0 4.025 -3.841 1.009 0.00 0.00 H+0 HETATM 143 H UNK 0 1.952 -3.087 1.763 0.00 0.00 H+0 HETATM 144 H UNK 0 1.757 -0.898 2.982 0.00 0.00 H+0 HETATM 145 H UNK 0 3.448 -0.566 2.671 0.00 0.00 H+0 HETATM 146 H UNK 0 3.076 -1.375 4.856 0.00 0.00 H+0 HETATM 147 H UNK 0 2.270 -2.850 4.269 0.00 0.00 H+0 HETATM 148 H UNK 0 4.594 -3.606 3.393 0.00 0.00 H+0 HETATM 149 H UNK 0 5.279 -2.083 4.005 0.00 0.00 H+0 HETATM 150 H UNK 0 5.135 -2.796 6.006 0.00 0.00 H+0 HETATM 151 H UNK 0 4.857 -4.371 5.419 0.00 0.00 H+0 HETATM 152 H UNK 0 0.045 -2.048 0.958 0.00 0.00 H+0 HETATM 153 H UNK 0 0.660 -0.066 -1.164 0.00 0.00 H+0 HETATM 154 H UNK 0 0.445 -2.516 -2.003 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.190 -1.128 -2.775 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.851 -1.562 -3.519 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.770 -2.454 -3.155 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.132 -4.677 0.326 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.243 -3.820 0.053 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.520 -1.806 -0.784 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.638 -0.800 1.384 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.954 -2.153 1.393 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.387 -0.460 1.474 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.546 -1.205 -0.102 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.590 -1.810 3.297 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.654 -3.427 2.603 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.890 -3.615 3.018 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.262 -1.883 2.609 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.614 -2.345 4.255 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.361 -1.070 0.411 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.379 -4.256 -1.076 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.242 -3.130 -2.740 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.967 -2.931 -3.062 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.027 -0.736 -2.504 0.00 0.00 H+0 HETATM 175 H UNK 0 -11.710 1.692 -2.975 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.333 3.539 -2.543 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.500 1.130 -3.128 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.857 -1.274 -2.668 0.00 0.00 H+0 HETATM 179 H UNK 0 -12.505 -3.250 -1.194 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.046 0.009 -0.007 0.00 0.00 H+0 HETATM 181 H UNK 0 -13.422 0.842 1.752 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.534 -0.792 2.517 0.00 0.00 H+0 HETATM 183 H UNK 0 -15.563 -0.243 1.163 0.00 0.00 H+0 HETATM 184 H UNK 0 -14.677 -1.606 0.385 0.00 0.00 H+0 HETATM 185 H UNK 0 -15.237 0.003 -2.671 0.00 0.00 H+0 HETATM 186 H UNK 0 -16.460 -0.410 -1.446 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.671 -1.158 2.299 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.435 1.542 0.375 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.056 2.548 1.200 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.313 2.563 -0.425 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.713 4.732 1.161 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.190 4.706 0.152 0.00 0.00 H+0 HETATM 193 H UNK 0 -10.725 3.578 2.964 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.587 4.949 2.513 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.423 1.448 1.398 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.652 3.513 -0.415 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.325 1.719 -0.658 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.035 2.894 -0.784 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.486 3.530 2.659 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.343 5.431 0.840 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.894 6.062 -1.400 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.882 4.656 -1.721 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.294 5.385 0.389 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.319 6.469 -1.031 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.576 8.499 0.720 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.014 5.188 -0.971 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.065 1.784 -2.323 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.077 2.222 -1.863 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.431 4.112 -3.151 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.570 2.914 -4.457 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.088 3.562 -3.797 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.146 0.490 -2.948 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.240 0.692 -0.584 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 1 3 107 108 CONECT 3 2 4 109 110 CONECT 4 3 5 111 112 CONECT 5 4 6 113 114 CONECT 6 5 7 115 116 CONECT 7 6 8 117 118 CONECT 8 7 9 119 120 CONECT 9 8 10 121 122 CONECT 10 9 11 123 124 CONECT 11 10 12 125 126 CONECT 12 11 13 127 128 CONECT 13 12 14 129 130 CONECT 14 13 15 131 132 CONECT 15 14 16 133 134 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 135 CONECT 19 18 20 25 136 CONECT 20 19 21 137 138 CONECT 21 20 22 139 140 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 141 CONECT 25 19 26 27 CONECT 26 25 CONECT 27 25 28 142 CONECT 28 27 29 33 143 CONECT 29 28 30 144 145 CONECT 30 29 31 146 147 CONECT 31 30 32 148 149 CONECT 32 31 150 151 CONECT 33 28 34 35 CONECT 34 33 CONECT 35 33 36 152 CONECT 36 35 37 102 153 CONECT 37 36 38 154 155 CONECT 38 37 39 43 CONECT 39 38 40 156 CONECT 40 39 41 157 CONECT 41 40 42 44 CONECT 42 41 43 158 CONECT 43 42 38 159 CONECT 44 41 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 160 CONECT 48 47 49 50 161 CONECT 49 48 162 163 164 CONECT 50 48 51 165 166 CONECT 51 50 167 168 169 CONECT 52 47 53 170 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 64 171 CONECT 56 55 57 172 173 CONECT 57 56 58 63 CONECT 58 57 59 174 CONECT 59 58 60 175 CONECT 60 59 61 62 CONECT 61 60 176 CONECT 62 60 63 177 CONECT 63 62 57 178 CONECT 64 55 65 179 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 73 180 CONECT 68 67 69 181 182 CONECT 69 68 70 183 184 CONECT 70 69 71 72 CONECT 71 70 185 186 CONECT 72 70 CONECT 73 67 74 187 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 188 CONECT 77 76 78 189 190 CONECT 78 77 79 191 192 CONECT 79 78 80 193 194 CONECT 80 79 81 76 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 195 CONECT 84 83 196 197 198 CONECT 85 83 86 199 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 94 200 CONECT 89 88 90 201 202 CONECT 90 89 91 203 204 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 205 CONECT 94 88 95 206 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 101 207 CONECT 98 97 99 100 208 CONECT 99 98 209 210 211 CONECT 100 98 212 CONECT 101 97 102 213 CONECT 102 101 103 36 CONECT 103 102 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 2 CONECT 108 2 CONECT 109 3 CONECT 110 3 CONECT 111 4 CONECT 112 4 CONECT 113 5 CONECT 114 5 CONECT 115 6 CONECT 116 6 CONECT 117 7 CONECT 118 7 CONECT 119 8 CONECT 120 8 CONECT 121 9 CONECT 122 9 CONECT 123 10 CONECT 124 10 CONECT 125 11 CONECT 126 11 CONECT 127 12 CONECT 128 12 CONECT 129 13 CONECT 130 13 CONECT 131 14 CONECT 132 14 CONECT 133 15 CONECT 134 15 CONECT 135 18 CONECT 136 19 CONECT 137 20 CONECT 138 20 CONECT 139 21 CONECT 140 21 CONECT 141 24 CONECT 142 27 CONECT 143 28 CONECT 144 29 CONECT 145 29 CONECT 146 30 CONECT 147 30 CONECT 148 31 CONECT 149 31 CONECT 150 32 CONECT 151 32 CONECT 152 35 CONECT 153 36 CONECT 154 37 CONECT 155 37 CONECT 156 39 CONECT 157 40 CONECT 158 42 CONECT 159 43 CONECT 160 47 CONECT 161 48 CONECT 162 49 CONECT 163 49 CONECT 164 49 CONECT 165 50 CONECT 166 50 CONECT 167 51 CONECT 168 51 CONECT 169 51 CONECT 170 52 CONECT 171 55 CONECT 172 56 CONECT 173 56 CONECT 174 58 CONECT 175 59 CONECT 176 61 CONECT 177 62 CONECT 178 63 CONECT 179 64 CONECT 180 67 CONECT 181 68 CONECT 182 68 CONECT 183 69 CONECT 184 69 CONECT 185 71 CONECT 186 71 CONECT 187 73 CONECT 188 76 CONECT 189 77 CONECT 190 77 CONECT 191 78 CONECT 192 78 CONECT 193 79 CONECT 194 79 CONECT 195 83 CONECT 196 84 CONECT 197 84 CONECT 198 84 CONECT 199 85 CONECT 200 88 CONECT 201 89 CONECT 202 89 CONECT 203 90 CONECT 204 90 CONECT 205 93 CONECT 206 94 CONECT 207 97 CONECT 208 98 CONECT 209 99 CONECT 210 99 CONECT 211 99 CONECT 212 100 CONECT 213 101 MASTER 0 0 0 0 0 0 0 0 213 0 432 0 END SMILES for NP0004923 (SNA-60-367-14)[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])([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 NP0004923 (SNA-60-367-14)InChI=1S/C72H110N12O19/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-58(88)76-51(34-37-59(89)90)65(95)77-50(22-20-39-73)64(94)80-55-42-47-27-31-49(32-28-47)103-72(102)61(43(3)7-2)82-67(97)54(41-46-25-29-48(86)30-26-46)81-66(96)52(33-36-57(74)87)78-69(99)56-23-21-40-84(56)71(101)44(4)75-63(93)53(35-38-60(91)92)79-70(100)62(45(5)85)83-68(55)98/h25-32,43-45,50-56,61-62,85-86H,6-24,33-42,73H2,1-5H3,(H2,74,87)(H,75,93)(H,76,88)(H,77,95)(H,78,99)(H,79,100)(H,80,94)(H,81,96)(H,82,97)(H,83,98)(H,89,90)(H,91,92)/t43-,44-,45-,50+,51-,52-,53+,54+,55+,56-,61+,62+/m1/s1 3D Structure for NP0004923 (SNA-60-367-14) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H110N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1447.7370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1446.80102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S)-4-amino-1-{[(4S,7S,10R,13R,19R,22S,25S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S)-4-amino-1-{[(4S,7S,10R,13R,19R,22S,25S,28S)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-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(C)NC(=O)C(CCC(O)=O)NC(=O)C(NC1=O)C(C)O)C(C)CC)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H110N12O19/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-58(88)76-51(34-37-59(89)90)65(95)77-50(22-20-39-73)64(94)80-55-42-47-27-31-49(32-28-47)103-72(102)61(43(3)7-2)82-67(97)54(41-46-25-29-48(86)30-26-46)81-66(96)52(33-36-57(74)87)78-69(99)56-23-21-40-84(56)71(101)44(4)75-63(93)53(35-38-60(91)92)79-70(100)62(45(5)85)83-68(55)98/h25-32,43-45,50-56,61-62,85-86H,6-24,33-42,73H2,1-5H3,(H2,74,87)(H,75,93)(H,76,88)(H,77,95)(H,78,99)(H,79,100)(H,80,94)(H,81,96)(H,82,97)(H,83,98)(H,89,90)(H,91,92) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKORZGHZNSWPMF-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 | NPA021244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85364993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
