Showing NP-Card for A-54145 E (NP0011881)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:26:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011881 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-54145 E | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-54145 E is found in Streptomyces fradiae. Based on a literature review very few articles have been published on A-54145E. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011881 (A-54145 E)
Mrv1652307012121573D
231233 0 0 0 0 999 V2000
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M END
3D MOL for NP0011881 (A-54145 E)
RDKit 3D
231233 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0011881 (A-54145 E)
Mrv1652307012121573D
231233 0 0 0 0 999 V2000
16.0199 3.5024 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4945 3.3818 -0.8263 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.2685 -0.4584 -1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4469 0.7664 -1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0
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69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
72 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
94101 1 0 0 0 0
101102 2 0 0 0 0
101103 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
107108 1 0 0 0 0
104109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
37114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
24 16 1 0 0 0 0
112 41 1 0 0 0 0
24 19 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
2122 1 0 0 0 0
2123 1 0 0 0 0
3124 1 1 0 0 0
4125 1 0 0 0 0
4126 1 0 0 0 0
4127 1 0 0 0 0
5128 1 0 0 0 0
5129 1 0 0 0 0
6130 1 0 0 0 0
6131 1 0 0 0 0
7132 1 0 0 0 0
7133 1 0 0 0 0
8134 1 0 0 0 0
8135 1 0 0 0 0
9136 1 0 0 0 0
9137 1 0 0 0 0
10138 1 0 0 0 0
10139 1 0 0 0 0
13140 1 0 0 0 0
14141 1 6 0 0 0
15142 1 0 0 0 0
15143 1 0 0 0 0
17144 1 0 0 0 0
18145 1 0 0 0 0
20146 1 0 0 0 0
21147 1 0 0 0 0
22148 1 0 0 0 0
23149 1 0 0 0 0
27150 1 0 0 0 0
28151 1 6 0 0 0
29152 1 0 0 0 0
29153 1 0 0 0 0
30154 1 0 0 0 0
30155 1 0 0 0 0
33156 1 0 0 0 0
36157 1 0 0 0 0
37158 1 1 0 0 0
40159 1 0 0 0 0
41160 1 6 0 0 0
45161 1 0 0 0 0
45162 1 0 0 0 0
45163 1 0 0 0 0
46164 1 0 0 0 0
46165 1 0 0 0 0
49166 1 0 0 0 0
50167 1 1 0 0 0
51168 1 0 0 0 0
51169 1 0 0 0 0
51170 1 0 0 0 0
54171 1 0 0 0 0
55172 1 1 0 0 0
56173 1 0 0 0 0
56174 1 0 0 0 0
59175 1 0 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
64179 1 0 0 0 0
65180 1 0 0 0 0
65181 1 0 0 0 0
66182 1 0 0 0 0
66183 1 0 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
68186 1 0 0 0 0
68187 1 0 0 0 0
71188 1 0 0 0 0
72189 1 1 0 0 0
73190 1 6 0 0 0
75191 1 0 0 0 0
75192 1 0 0 0 0
75193 1 0 0 0 0
78194 1 0 0 0 0
81195 1 0 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
85198 1 0 0 0 0
86199 1 6 0 0 0
87200 1 0 0 0 0
87201 1 0 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
93204 1 0 0 0 0
94205 1 1 0 0 0
95206 1 6 0 0 0
96207 1 0 0 0 0
96208 1 0 0 0 0
96209 1 0 0 0 0
97210 1 0 0 0 0
97211 1 0 0 0 0
100212 1 0 0 0 0
103213 1 0 0 0 0
104214 1 1 0 0 0
105215 1 1 0 0 0
106216 1 0 0 0 0
106217 1 0 0 0 0
106218 1 0 0 0 0
107219 1 0 0 0 0
107220 1 0 0 0 0
108221 1 0 0 0 0
108222 1 0 0 0 0
108223 1 0 0 0 0
112224 1 6 0 0 0
113225 1 0 0 0 0
113226 1 0 0 0 0
113227 1 0 0 0 0
114228 1 6 0 0 0
115229 1 0 0 0 0
117230 1 0 0 0 0
117231 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011881
> <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])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/C74H113N17O27/c1-10-35(3)20-14-12-13-15-24-49(93)81-45(29-40-32-78-42-22-17-16-21-41(40)42)66(107)84-44(25-26-52(96)97)65(106)89-58(60(102)62(77)103)71(112)88-57-39(7)118-74(116)56(36(4)11-2)87-70(111)55(37(5)28-53(98)99)86-68(109)46(30-48(76)92)82-50(94)33-79-69(110)59(61(117-9)73(114)115)90-64(105)43(23-18-19-27-75)83-67(108)47(31-54(100)101)85-63(104)38(6)80-51(95)34-91(8)72(57)113/h16-17,21-22,32,35-39,43-47,55-61,78,102H,10-15,18-20,23-31,33-34,75H2,1-9H3,(H2,76,92)(H2,77,103)(H,79,110)(H,80,95)(H,81,93)(H,82,94)(H,83,108)(H,84,107)(H,85,104)(H,86,109)(H,87,111)(H,88,112)(H,89,106)(H,90,105)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t35-,36-,37+,38-,39+,43+,44+,45-,46+,47-,55-,56-,57-,58-,59-,60+,61+/m0/s1
> <INCHI_KEY>
PULXIWZYVCSTMS-PERFNXGSSA-N
> <FORMULA>
C74H113N17O27
> <MOLECULAR_WEIGHT>
1672.81
> <EXACT_MASS>
1671.799181447
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
171.21853855253144
> <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-[(8S)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_LOGP>
-8.902635695022742
> <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>
10.167005876531906
> <JCHEM_POLAR_SURFACE_AREA>
702.4600000000002
> <JCHEM_REFRACTIVITY>
405.15190000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <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-[(8S)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011881 (A-54145 E)
RDKit 3D
231233 0 0 0 0 0 0 0 0999 V2000
16.0199 3.5024 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4945 3.3818 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0328 1.9984 -0.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5689 2.1414 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7898 1.0981 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3969 0.7085 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7310 -0.1199 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2685 -0.4584 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4469 0.7664 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0011 0.6485 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2327 -0.1678 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6902 -1.2518 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0201 0.3370 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1476 -0.2832 0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4895 -0.1200 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 -0.6433 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9599 -1.9193 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2473 -2.0258 3.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9295 -0.9126 3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2553 -0.5449 3.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7036 0.6801 2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7739 1.5403 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4574 1.1957 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9879 -0.0505 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7608 0.2844 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5795 1.0165 -0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 0.1017 1.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 0.7379 1.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3294 1.8888 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3975 2.9156 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 3.6309 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3009 4.4548 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 3.4493 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -0.1375 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -1.3525 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.3729 1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -0.3433 1.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7259 -0.0874 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 0.7072 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -0.8000 0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 -0.6316 -0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8177 -0.2159 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -0.5492 1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8738 0.4896 -0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.2929 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 1.4736 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 2.5168 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 2.7549 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 3.2546 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 3.8481 0.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9571 4.7151 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 4.5835 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 4.6010 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 5.2367 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5038 6.1562 0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0608 7.3876 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9352 8.0093 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 7.4991 -2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3322 9.1667 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 5.6115 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5650 6.2795 2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3184 4.5033 1.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2731 4.2221 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5690 4.8582 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6595 4.6461 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3404 5.2075 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1055 6.6929 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2276 7.4656 -1.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3031 2.8051 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5000 2.4676 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0568 1.7614 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4941 1.5176 1.7990 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9525 1.0827 1.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1338 -0.0573 0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9793 0.0570 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5420 0.9612 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4366 1.8928 3.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2050 -0.1841 3.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6597 0.5738 2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1260 1.0256 3.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3771 -0.7552 2.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9610 -1.2957 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1211 -2.5040 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4320 -3.1588 2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0821 -2.9851 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1208 -3.4558 -1.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2794 -2.7741 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3742 -3.2197 -3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3676 -2.6701 -4.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6257 -4.0685 -3.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2908 -4.9263 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5103 -5.2857 -1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3872 -5.9434 -0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -6.4226 -1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4703 -7.6540 -2.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4637 -7.4068 -3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -8.7517 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2209 -10.0210 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2659 -10.1106 -2.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -11.0900 -1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -5.4724 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -4.8947 -3.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -5.0764 -1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -5.3961 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2660 -6.4535 -0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8329 -7.8170 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -6.1664 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 -5.9380 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -4.1735 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -4.4562 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -2.9098 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 -2.0343 -1.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5395 -2.3171 -1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.2037 2.8713 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1978 -0.4528 3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 0.0508 4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 0.6643 4.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -0.6269 5.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6628 4.4404 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5498 2.6220 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7164 3.7187 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8280 3.9138 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9945 3.8773 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6643 1.5632 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8876 2.6467 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9848 1.1298 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8368 2.7669 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2518 1.5736 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4104 0.1502 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5024 0.0215 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7792 1.5305 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8080 0.3048 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2454 -1.1294 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9570 -1.1423 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2928 -0.9693 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8517 1.3999 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6199 1.4259 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7915 0.2370 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5501 1.6788 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7060 1.3113 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1217 -1.3786 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6983 -0.5369 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4704 0.9894 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1386 -2.6098 3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7063 -2.8674 3.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9644 -1.2525 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7515 0.9742 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0801 2.5194 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7407 1.8805 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.5276 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 1.1714 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 1.4381 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3380 2.3708 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 3.6267 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4121 2.4215 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 4.2313 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011881 (A-54145 E)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 16.020 3.502 -0.939 0.00 0.00 C+0 HETATM 2 C UNK 0 17.494 3.382 -0.826 0.00 0.00 C+0 HETATM 3 C UNK 0 18.033 1.998 -0.746 0.00 0.00 C+0 HETATM 4 C UNK 0 19.569 2.141 -0.618 0.00 0.00 C+0 HETATM 5 C UNK 0 17.790 1.098 -1.891 0.00 0.00 C+0 HETATM 6 C UNK 0 16.397 0.709 -2.236 0.00 0.00 C+0 HETATM 7 C UNK 0 15.731 -0.120 -1.188 0.00 0.00 C+0 HETATM 8 C UNK 0 14.268 -0.458 -1.495 0.00 0.00 C+0 HETATM 9 C UNK 0 13.447 0.766 -1.556 0.00 0.00 C+0 HETATM 10 C UNK 0 12.001 0.649 -1.790 0.00 0.00 C+0 HETATM 11 C UNK 0 11.233 -0.168 -0.788 0.00 0.00 C+0 HETATM 12 O UNK 0 11.690 -1.252 -0.424 0.00 0.00 O+0 HETATM 13 N UNK 0 10.020 0.337 -0.297 0.00 0.00 N+0 HETATM 14 C UNK 0 9.148 -0.283 0.632 0.00 0.00 C+0 HETATM 15 C UNK 0 9.489 -0.120 2.077 0.00 0.00 C+0 HETATM 16 C UNK 0 10.768 -0.643 2.548 0.00 0.00 C+0 HETATM 17 C UNK 0 10.960 -1.919 3.131 0.00 0.00 C+0 HETATM 18 N UNK 0 12.247 -2.026 3.413 0.00 0.00 N+0 HETATM 19 C UNK 0 12.930 -0.913 3.060 0.00 0.00 C+0 HETATM 20 C UNK 0 14.255 -0.545 3.160 0.00 0.00 C+0 HETATM 21 C UNK 0 14.704 0.680 2.732 0.00 0.00 C+0 HETATM 22 C UNK 0 13.774 1.540 2.194 0.00 0.00 C+0 HETATM 23 C UNK 0 12.457 1.196 2.084 0.00 0.00 C+0 HETATM 24 C UNK 0 11.988 -0.051 2.517 0.00 0.00 C+0 HETATM 25 C UNK 0 7.761 0.284 0.472 0.00 0.00 C+0 HETATM 26 O UNK 0 7.580 1.016 -0.568 0.00 0.00 O+0 HETATM 27 N UNK 0 6.693 0.102 1.336 0.00 0.00 N+0 HETATM 28 C UNK 0 5.418 0.738 1.141 0.00 0.00 C+0 HETATM 29 C UNK 0 5.329 1.889 2.158 0.00 0.00 C+0 HETATM 30 C UNK 0 6.397 2.916 1.983 0.00 0.00 C+0 HETATM 31 C UNK 0 6.371 3.631 0.691 0.00 0.00 C+0 HETATM 32 O UNK 0 7.301 4.455 0.472 0.00 0.00 O+0 HETATM 33 O UNK 0 5.402 3.449 -0.267 0.00 0.00 O+0 HETATM 34 C UNK 0 4.251 -0.138 1.415 0.00 0.00 C+0 HETATM 35 O UNK 0 4.480 -1.353 1.682 0.00 0.00 O+0 HETATM 36 N UNK 0 2.928 0.373 1.385 0.00 0.00 N+0 HETATM 37 C UNK 0 1.710 -0.343 1.631 0.00 0.00 C+0 HETATM 38 C UNK 0 0.726 -0.087 0.510 0.00 0.00 C+0 HETATM 39 O UNK 0 0.961 0.707 -0.402 0.00 0.00 O+0 HETATM 40 N UNK 0 -0.497 -0.800 0.543 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.554 -0.632 -0.468 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.818 -0.216 0.191 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.936 -0.549 1.421 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.874 0.490 -0.393 0.00 0.00 N+0 HETATM 45 C UNK 0 -5.267 0.293 -0.025 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.551 1.474 -1.415 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.643 2.517 -0.882 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.581 2.755 -1.539 0.00 0.00 O+0 HETATM 49 N UNK 0 -2.871 3.255 0.292 0.00 0.00 N+0 HETATM 50 C UNK 0 -4.137 3.848 0.676 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.957 4.715 1.898 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.753 4.583 -0.458 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.050 4.601 -1.534 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.001 5.237 -0.442 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.504 6.156 0.537 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.061 7.388 -0.210 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.935 8.009 -0.995 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.529 7.499 -2.060 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.332 9.167 -0.536 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.485 5.612 1.486 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.565 6.279 2.594 0.00 0.00 O+0 HETATM 62 N UNK 0 -8.318 4.503 1.359 0.00 0.00 N+0 HETATM 63 C UNK 0 -9.273 4.222 0.294 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.569 4.858 0.667 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.659 4.646 -0.355 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.340 5.207 -1.702 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.105 6.693 -1.692 0.00 0.00 C+0 HETATM 68 N UNK 0 -12.228 7.466 -1.235 0.00 0.00 N+0 HETATM 69 C UNK 0 -9.303 2.805 -0.059 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.500 2.468 -1.008 0.00 0.00 O+0 HETATM 71 N UNK 0 -10.057 1.761 0.462 0.00 0.00 N+0 HETATM 72 C UNK 0 -10.494 1.518 1.799 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.953 1.083 1.732 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.134 -0.057 0.973 0.00 0.00 O+0 HETATM 75 C UNK 0 -12.979 0.057 -0.096 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.542 0.961 3.082 0.00 0.00 C+0 HETATM 77 O UNK 0 -12.437 1.893 3.891 0.00 0.00 O+0 HETATM 78 O UNK 0 -13.205 -0.184 3.430 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.660 0.574 2.574 0.00 0.00 C+0 HETATM 80 O UNK 0 -9.126 1.026 3.658 0.00 0.00 O+0 HETATM 81 N UNK 0 -9.377 -0.755 2.275 0.00 0.00 N+0 HETATM 82 C UNK 0 -8.961 -1.296 0.971 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.121 -2.504 1.171 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.432 -3.159 2.246 0.00 0.00 O+0 HETATM 85 N UNK 0 -7.082 -2.985 0.366 0.00 0.00 N+0 HETATM 86 C UNK 0 -7.121 -3.456 -1.002 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.279 -2.774 -1.721 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.374 -3.220 -3.133 0.00 0.00 C+0 HETATM 89 N UNK 0 -9.368 -2.670 -4.006 0.00 0.00 N+0 HETATM 90 O UNK 0 -7.626 -4.069 -3.646 0.00 0.00 O+0 HETATM 91 C UNK 0 -7.291 -4.926 -0.949 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.510 -5.286 -1.219 0.00 0.00 O+0 HETATM 93 N UNK 0 -6.387 -5.943 -0.667 0.00 0.00 N+0 HETATM 94 C UNK 0 -5.206 -6.423 -1.303 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.470 -7.654 -2.167 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.464 -7.407 -3.249 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.924 -8.752 -1.237 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.221 -10.021 -1.919 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.266 -10.111 -2.588 0.00 0.00 O+0 HETATM 100 O UNK 0 -5.375 -11.090 -1.828 0.00 0.00 O+0 HETATM 101 C UNK 0 -4.337 -5.472 -1.994 0.00 0.00 C+0 HETATM 102 O UNK 0 -4.771 -4.895 -3.061 0.00 0.00 O+0 HETATM 103 N UNK 0 -3.023 -5.076 -1.649 0.00 0.00 N+0 HETATM 104 C UNK 0 -2.299 -5.396 -0.455 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.266 -6.454 -0.532 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.833 -7.817 -0.944 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.068 -6.166 -1.383 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.346 -5.938 -2.824 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.736 -4.173 0.227 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.906 -4.456 1.162 0.00 0.00 O+0 HETATM 111 O UNK 0 -2.032 -2.910 -0.064 0.00 0.00 O+0 HETATM 112 C UNK 0 -1.760 -2.034 -1.094 0.00 0.00 C+0 HETATM 113 C UNK 0 -0.540 -2.317 -1.919 0.00 0.00 C+0 HETATM 114 C UNK 0 0.999 0.204 2.871 0.00 0.00 C+0 HETATM 115 O UNK 0 -0.198 -0.453 3.109 0.00 0.00 O+0 HETATM 116 C UNK 0 1.808 0.051 4.112 0.00 0.00 C+0 HETATM 117 N UNK 0 3.064 0.664 4.203 0.00 0.00 N+0 HETATM 118 O UNK 0 1.347 -0.627 5.054 0.00 0.00 O+0 HETATM 119 H UNK 0 15.663 4.440 -0.387 0.00 0.00 H+0 HETATM 120 H UNK 0 15.550 2.622 -0.489 0.00 0.00 H+0 HETATM 121 H UNK 0 15.716 3.719 -1.984 0.00 0.00 H+0 HETATM 122 H UNK 0 17.828 3.914 0.121 0.00 0.00 H+0 HETATM 123 H UNK 0 17.994 3.877 -1.702 0.00 0.00 H+0 HETATM 124 H UNK 0 17.664 1.563 0.226 0.00 0.00 H+0 HETATM 125 H UNK 0 19.888 2.647 -1.545 0.00 0.00 H+0 HETATM 126 H UNK 0 19.985 1.130 -0.603 0.00 0.00 H+0 HETATM 127 H UNK 0 19.837 2.767 0.243 0.00 0.00 H+0 HETATM 128 H UNK 0 18.252 1.574 -2.810 0.00 0.00 H+0 HETATM 129 H UNK 0 18.410 0.150 -1.782 0.00 0.00 H+0 HETATM 130 H UNK 0 16.502 0.022 -3.145 0.00 0.00 H+0 HETATM 131 H UNK 0 15.779 1.531 -2.599 0.00 0.00 H+0 HETATM 132 H UNK 0 15.808 0.305 -0.182 0.00 0.00 H+0 HETATM 133 H UNK 0 16.245 -1.129 -1.207 0.00 0.00 H+0 HETATM 134 H UNK 0 13.957 -1.142 -0.689 0.00 0.00 H+0 HETATM 135 H UNK 0 14.293 -0.969 -2.488 0.00 0.00 H+0 HETATM 136 H UNK 0 13.852 1.400 -2.400 0.00 0.00 H+0 HETATM 137 H UNK 0 13.620 1.426 -0.643 0.00 0.00 H+0 HETATM 138 H UNK 0 11.791 0.237 -2.808 0.00 0.00 H+0 HETATM 139 H UNK 0 11.550 1.679 -1.784 0.00 0.00 H+0 HETATM 140 H UNK 0 9.706 1.311 -0.669 0.00 0.00 H+0 HETATM 141 H UNK 0 9.122 -1.379 0.379 0.00 0.00 H+0 HETATM 142 H UNK 0 8.698 -0.537 2.748 0.00 0.00 H+0 HETATM 143 H UNK 0 9.470 0.989 2.295 0.00 0.00 H+0 HETATM 144 H UNK 0 10.139 -2.610 3.276 0.00 0.00 H+0 HETATM 145 H UNK 0 12.706 -2.867 3.859 0.00 0.00 H+0 HETATM 146 H UNK 0 14.964 -1.252 3.595 0.00 0.00 H+0 HETATM 147 H UNK 0 15.752 0.974 2.807 0.00 0.00 H+0 HETATM 148 H UNK 0 14.080 2.519 1.845 0.00 0.00 H+0 HETATM 149 H UNK 0 11.741 1.881 1.662 0.00 0.00 H+0 HETATM 150 H UNK 0 6.777 -0.528 2.184 0.00 0.00 H+0 HETATM 151 H UNK 0 5.312 1.171 0.131 0.00 0.00 H+0 HETATM 152 H UNK 0 5.451 1.438 3.165 0.00 0.00 H+0 HETATM 153 H UNK 0 4.338 2.371 2.112 0.00 0.00 H+0 HETATM 154 H UNK 0 6.307 3.627 2.843 0.00 0.00 H+0 HETATM 155 H UNK 0 7.412 2.422 2.034 0.00 0.00 H+0 HETATM 156 H UNK 0 4.911 4.231 -0.713 0.00 0.00 H+0 HETATM 157 H UNK 0 2.811 1.400 1.155 0.00 0.00 H+0 HETATM 158 H UNK 0 1.914 -1.395 1.782 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.746 -1.513 1.268 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.169 0.060 -1.218 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.823 1.209 -0.338 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.692 -0.637 -0.463 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.351 0.275 1.099 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.488 1.926 -1.755 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.091 0.988 -2.288 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.066 3.396 0.962 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.863 3.040 0.993 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.238 4.173 2.579 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.488 5.676 1.692 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.901 4.766 2.483 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.650 5.034 -1.264 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.617 6.596 1.095 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.442 8.139 0.504 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.795 7.044 -0.951 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.486 10.090 -0.916 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.264 3.766 2.133 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.897 4.846 -0.574 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.925 4.702 1.681 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.370 5.981 0.625 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.611 5.098 0.029 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.829 3.573 -0.442 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.238 5.047 -2.342 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.440 4.729 -2.136 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.160 6.962 -1.174 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.956 6.979 -2.765 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.985 6.935 -0.795 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.933 8.320 -0.695 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.363 1.009 -0.239 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.513 2.494 2.326 0.00 0.00 H+0 HETATM 190 H UNK 0 -12.569 1.881 1.229 0.00 0.00 H+0 HETATM 191 H UNK 0 -12.995 -0.969 -0.581 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.613 0.724 -0.900 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.040 0.259 0.162 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.077 -0.454 2.960 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.461 -1.476 3.026 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.519 -0.525 0.335 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.932 -1.629 0.504 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.116 -3.033 0.819 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.160 -3.163 -1.475 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.214 -3.071 -1.204 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.109 -1.704 -1.691 0.00 0.00 H+0 HETATM 202 H UNK 0 -10.229 -3.216 -4.157 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.252 -1.764 -4.476 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.647 -6.517 0.229 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.529 -6.890 -0.504 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.516 -7.959 -2.594 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.404 -8.241 -3.979 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.284 -6.481 -3.822 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.511 -7.455 -2.851 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.794 -8.374 -0.632 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.126 -8.920 -0.466 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.595 -11.158 -1.170 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.457 -4.453 -2.329 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.052 -5.776 0.327 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.870 -6.619 0.506 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.025 -8.585 -0.947 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.288 -7.763 -1.936 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.547 -8.117 -0.173 0.00 0.00 H+0 HETATM 219 H UNK 0 0.540 -5.380 -0.890 0.00 0.00 H+0 HETATM 220 H UNK 0 0.577 -7.096 -1.315 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.262 -4.896 -3.109 0.00 0.00 H+0 HETATM 222 H UNK 0 0.435 -6.477 -3.457 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.332 -6.345 -3.146 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.627 -1.903 -1.777 0.00 0.00 H+0 HETATM 225 H UNK 0 0.065 -3.150 -1.527 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.869 -2.599 -2.942 0.00 0.00 H+0 HETATM 227 H UNK 0 0.053 -1.387 -2.053 0.00 0.00 H+0 HETATM 228 H UNK 0 0.833 1.277 2.730 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.123 -1.159 3.783 0.00 0.00 H+0 HETATM 230 H UNK 0 3.143 1.684 4.065 0.00 0.00 H+0 HETATM 231 H UNK 0 3.902 0.095 4.412 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 122 123 CONECT 3 2 4 5 124 CONECT 4 3 125 126 127 CONECT 5 3 6 128 129 CONECT 6 5 7 130 131 CONECT 7 6 8 132 133 CONECT 8 7 9 134 135 CONECT 9 8 10 136 137 CONECT 10 9 11 138 139 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 140 CONECT 14 13 15 25 141 CONECT 15 14 16 142 143 CONECT 16 15 17 24 CONECT 17 16 18 144 CONECT 18 17 19 145 CONECT 19 18 20 24 CONECT 20 19 21 146 CONECT 21 20 22 147 CONECT 22 21 23 148 CONECT 23 22 24 149 CONECT 24 23 16 19 CONECT 25 14 26 27 CONECT 26 25 CONECT 27 25 28 150 CONECT 28 27 29 34 151 CONECT 29 28 30 152 153 CONECT 30 29 31 154 155 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 156 CONECT 34 28 35 36 CONECT 35 34 CONECT 36 34 37 157 CONECT 37 36 38 114 158 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 159 CONECT 41 40 42 112 160 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 161 162 163 CONECT 46 44 47 164 165 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 166 CONECT 50 49 51 52 167 CONECT 51 50 168 169 170 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 171 CONECT 55 54 56 60 172 CONECT 56 55 57 173 174 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 175 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 176 CONECT 63 62 64 69 177 CONECT 64 63 65 178 179 CONECT 65 64 66 180 181 CONECT 66 65 67 182 183 CONECT 67 66 68 184 185 CONECT 68 67 186 187 CONECT 69 63 70 71 CONECT 70 69 CONECT 71 69 72 188 CONECT 72 71 73 79 189 CONECT 73 72 74 76 190 CONECT 74 73 75 CONECT 75 74 191 192 193 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 194 CONECT 79 72 80 81 CONECT 80 79 CONECT 81 79 82 195 CONECT 82 81 83 196 197 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 198 CONECT 86 85 87 91 199 CONECT 87 86 88 200 201 CONECT 88 87 89 90 CONECT 89 88 202 203 CONECT 90 88 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 204 CONECT 94 93 95 101 205 CONECT 95 94 96 97 206 CONECT 96 95 207 208 209 CONECT 97 95 98 210 211 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 212 CONECT 101 94 102 103 CONECT 102 101 CONECT 103 101 104 213 CONECT 104 103 105 109 214 CONECT 105 104 106 107 215 CONECT 106 105 216 217 218 CONECT 107 105 108 219 220 CONECT 108 107 221 222 223 CONECT 109 104 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 41 224 CONECT 113 112 225 226 227 CONECT 114 37 115 116 228 CONECT 115 114 229 CONECT 116 114 117 118 CONECT 117 116 230 231 CONECT 118 116 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 2 CONECT 124 3 CONECT 125 4 CONECT 126 4 CONECT 127 4 CONECT 128 5 CONECT 129 5 CONECT 130 6 CONECT 131 6 CONECT 132 7 CONECT 133 7 CONECT 134 8 CONECT 135 8 CONECT 136 9 CONECT 137 9 CONECT 138 10 CONECT 139 10 CONECT 140 13 CONECT 141 14 CONECT 142 15 CONECT 143 15 CONECT 144 17 CONECT 145 18 CONECT 146 20 CONECT 147 21 CONECT 148 22 CONECT 149 23 CONECT 150 27 CONECT 151 28 CONECT 152 29 CONECT 153 29 CONECT 154 30 CONECT 155 30 CONECT 156 33 CONECT 157 36 CONECT 158 37 CONECT 159 40 CONECT 160 41 CONECT 161 45 CONECT 162 45 CONECT 163 45 CONECT 164 46 CONECT 165 46 CONECT 166 49 CONECT 167 50 CONECT 168 51 CONECT 169 51 CONECT 170 51 CONECT 171 54 CONECT 172 55 CONECT 173 56 CONECT 174 56 CONECT 175 59 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 64 CONECT 180 65 CONECT 181 65 CONECT 182 66 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 68 CONECT 187 68 CONECT 188 71 CONECT 189 72 CONECT 190 73 CONECT 191 75 CONECT 192 75 CONECT 193 75 CONECT 194 78 CONECT 195 81 CONECT 196 82 CONECT 197 82 CONECT 198 85 CONECT 199 86 CONECT 200 87 CONECT 201 87 CONECT 202 89 CONECT 203 89 CONECT 204 93 CONECT 205 94 CONECT 206 95 CONECT 207 96 CONECT 208 96 CONECT 209 96 CONECT 210 97 CONECT 211 97 CONECT 212 100 CONECT 213 103 CONECT 214 104 CONECT 215 105 CONECT 216 106 CONECT 217 106 CONECT 218 106 CONECT 219 107 CONECT 220 107 CONECT 221 108 CONECT 222 108 CONECT 223 108 CONECT 224 112 CONECT 225 113 CONECT 226 113 CONECT 227 113 CONECT 228 114 CONECT 229 115 CONECT 230 117 CONECT 231 117 MASTER 0 0 0 0 0 0 0 0 231 0 466 0 END SMILES for NP0011881 (A-54145 E)[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])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 NP0011881 (A-54145 E)InChI=1S/C74H113N17O27/c1-10-35(3)20-14-12-13-15-24-49(93)81-45(29-40-32-78-42-22-17-16-21-41(40)42)66(107)84-44(25-26-52(96)97)65(106)89-58(60(102)62(77)103)71(112)88-57-39(7)118-74(116)56(36(4)11-2)87-70(111)55(37(5)28-53(98)99)86-68(109)46(30-48(76)92)82-50(94)33-79-69(110)59(61(117-9)73(114)115)90-64(105)43(23-18-19-27-75)83-67(108)47(31-54(100)101)85-63(104)38(6)80-51(95)34-91(8)72(57)113/h16-17,21-22,32,35-39,43-47,55-61,78,102H,10-15,18-20,23-31,33-34,75H2,1-9H3,(H2,76,92)(H2,77,103)(H,79,110)(H,80,95)(H,81,93)(H,82,94)(H,83,108)(H,84,107)(H,85,104)(H,86,109)(H,87,111)(H,88,112)(H,89,106)(H,90,105)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t35-,36-,37+,38-,39+,43+,44+,45-,46+,47-,55-,56-,57-,58-,59-,60+,61+/m0/s1 3D Structure for NP0011881 (A-54145 E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H113N17O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1672.8100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1671.79918 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-[(8S)-8-methyldecanamido]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-[(8S)-8-methyldecanamido]propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=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)C1=O)[C@@H](OC)C(O)=O)[C@H](C)CC(O)=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H113N17O27/c1-10-35(3)20-14-12-13-15-24-49(93)81-45(29-40-32-78-42-22-17-16-21-41(40)42)66(107)84-44(25-26-52(96)97)65(106)89-58(60(102)62(77)103)71(112)88-57-39(7)118-74(116)56(36(4)11-2)87-70(111)55(37(5)28-53(98)99)86-68(109)46(30-48(76)92)82-50(94)33-79-69(110)59(61(117-9)73(114)115)90-64(105)43(23-18-19-27-75)83-67(108)47(31-54(100)101)85-63(104)38(6)80-51(95)34-91(8)72(57)113/h16-17,21-22,32,35-39,43-47,55-61,78,102H,10-15,18-20,23-31,33-34,75H2,1-9H3,(H2,76,92)(H2,77,103)(H,79,110)(H,80,95)(H,81,93)(H,82,94)(H,83,108)(H,84,107)(H,85,104)(H,86,109)(H,87,111)(H,88,112)(H,89,106)(H,90,105)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t35?,36-,37+,38-,39+,43+,44+,45-,46+,47-,55-,56-,57-,58-,59-,60+,61+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PULXIWZYVCSTMS-PERFNXGSSA-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 | NPA020426 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438728 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132472893 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
