Showing NP-Card for A-54145 F (NP0011882)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:26:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-54145 F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-54145 F is found in Streptomyces fradiae. Based on a literature review very few articles have been published on (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxy-8-methylnonylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011882 (A-54145 F)
Mrv1652307012121573D
222224 0 0 0 0 999 V2000
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113222 1 0 0 0 0
M END
3D MOL for NP0011882 (A-54145 F)
RDKit 3D
222224 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0011882 (A-54145 F)
Mrv1652307012121573D
222224 0 0 0 0 999 V2000
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21136 1 0 0 0 0
21137 1 0 0 0 0
24138 1 0 0 0 0
25139 1 0 0 0 0
28140 1 1 0 0 0
29141 1 0 0 0 0
29142 1 0 0 0 0
29143 1 0 0 0 0
30144 1 0 0 0 0
33145 1 0 0 0 0
33146 1 0 0 0 0
35147 1 0 0 0 0
35148 1 0 0 0 0
35149 1 0 0 0 0
38150 1 6 0 0 0
39151 1 0 0 0 0
42152 1 1 0 0 0
43153 1 0 0 0 0
46154 1 1 0 0 0
47155 1 0 0 0 0
47156 1 0 0 0 0
48157 1 0 0 0 0
48158 1 0 0 0 0
51159 1 0 0 0 0
52160 1 0 0 0 0
55161 1 6 0 0 0
56162 1 0 0 0 0
56163 1 0 0 0 0
58164 1 0 0 0 0
59165 1 0 0 0 0
61166 1 0 0 0 0
62167 1 0 0 0 0
63168 1 0 0 0 0
64169 1 0 0 0 0
66170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
70173 1 0 0 0 0
70174 1 0 0 0 0
71175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
75183 1 1 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
78190 1 1 0 0 0
79191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
83194 1 1 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
84197 1 0 0 0 0
88198 1 1 0 0 0
89199 1 6 0 0 0
90200 1 0 0 0 0
90201 1 0 0 0 0
90202 1 0 0 0 0
91203 1 0 0 0 0
91204 1 0 0 0 0
91205 1 0 0 0 0
92206 1 0 0 0 0
95207 1 1 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
101213 1 0 0 0 0
104214 1 6 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
107217 1 0 0 0 0
107218 1 0 0 0 0
109219 1 0 0 0 0
112220 1 0 0 0 0
112221 1 0 0 0 0
113222 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011882
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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/C71H107N17O27/c1-33(2)17-11-9-10-12-21-47(90)78-43(27-37-30-75-39-19-14-13-18-38(37)39)64(105)81-42(23-25-51(95)96)63(104)86-55(57(99)59(74)100)68(109)85-54-36(6)115-71(113)53(34(3)4)84-62(103)41(22-24-50(93)94)82-65(106)44(28-46(73)89)79-48(91)31-76-67(108)56(58(114-8)70(111)112)87-61(102)40(20-15-16-26-72)80-66(107)45(29-52(97)98)83-60(101)35(5)77-49(92)32-88(7)69(54)110/h13-14,18-19,30,33-36,40-45,53-58,75,99H,9-12,15-17,20-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,100)(H,76,108)(H,77,92)(H,78,90)(H,79,91)(H,80,107)(H,81,105)(H,82,106)(H,83,101)(H,84,103)(H,85,109)(H,86,104)(H,87,102)(H,93,94)(H,95,96)(H,97,98)(H,111,112)/t35-,36+,40+,41-,42+,43-,44+,45-,53-,54-,55-,56-,57+,58+/m0/s1
> <INCHI_KEY>
AOLCXKLFRNFESX-VIPSXSIDSA-N
> <FORMULA>
C71H107N17O27
> <MOLECULAR_WEIGHT>
1630.729
> <EXACT_MASS>
1629.752231253
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
165.25815377272596
> <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)-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-10.156498053674236
> <ALOGPS_LOGS>
-4.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.342111833270442
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8665733152861
> <JCHEM_PKA_STRONGEST_BASIC>
10.167194252340872
> <JCHEM_POLAR_SURFACE_AREA>
702.4600000000002
> <JCHEM_REFRACTIVITY>
391.47830000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-3-isopropyl-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011882 (A-54145 F)
RDKit 3D
222224 0 0 0 0 0 0 0 0999 V2000
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15.4063 0.7291 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5566 1.5784 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2033 3.0357 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.2527 6.1752 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011882 (A-54145 F)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 -12.958 -0.247 -1.226 0.00 0.00 C+0 HETATM 2 O UNK 0 -12.430 -0.422 0.029 0.00 0.00 O+0 HETATM 3 C UNK 0 -12.239 0.735 0.752 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.040 0.762 1.999 0.00 0.00 C+0 HETATM 5 O UNK 0 -12.962 1.755 2.751 0.00 0.00 O+0 HETATM 6 O UNK 0 -13.844 -0.287 2.310 0.00 0.00 O+0 HETATM 7 C UNK 0 -10.743 0.849 1.082 0.00 0.00 C+0 HETATM 8 N UNK 0 -10.035 0.889 -0.161 0.00 0.00 N+0 HETATM 9 C UNK 0 -9.114 1.810 -0.637 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.969 1.354 -0.993 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.293 3.289 -0.791 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.446 3.611 -1.665 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.659 5.054 -1.921 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.908 5.946 -0.745 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.155 7.362 -1.307 0.00 0.00 C+0 HETATM 16 N UNK 0 -11.393 8.213 -0.157 0.00 0.00 N+0 HETATM 17 N UNK 0 -9.515 3.824 0.562 0.00 0.00 N+0 HETATM 18 C UNK 0 -8.492 4.186 1.454 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.841 4.564 2.624 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.035 4.176 1.179 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.383 3.637 2.435 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.961 2.254 2.615 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.494 1.383 1.834 0.00 0.00 O+0 HETATM 24 O UNK 0 -7.919 1.964 3.553 0.00 0.00 O+0 HETATM 25 N UNK 0 -6.618 5.521 0.861 0.00 0.00 N+0 HETATM 26 C UNK 0 -5.567 5.909 0.005 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.791 6.771 -0.916 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.170 5.410 0.051 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.322 6.631 0.443 0.00 0.00 C+0 HETATM 30 N UNK 0 -3.761 4.989 -1.281 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.801 3.982 -1.526 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.973 4.098 -2.464 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.707 2.733 -0.702 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.890 1.535 -1.490 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.262 1.370 -2.011 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.920 0.561 -1.796 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.842 0.250 -3.049 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.013 -0.117 -0.846 0.00 0.00 C+0 HETATM 39 N UNK 0 0.224 0.559 -0.601 0.00 0.00 N+0 HETATM 40 C UNK 0 1.452 -0.142 -0.586 0.00 0.00 C+0 HETATM 41 O UNK 0 1.383 -1.421 -0.777 0.00 0.00 O+0 HETATM 42 C UNK 0 2.770 0.459 -0.380 0.00 0.00 C+0 HETATM 43 N UNK 0 3.796 -0.567 -0.277 0.00 0.00 N+0 HETATM 44 C UNK 0 5.069 -0.446 0.236 0.00 0.00 C+0 HETATM 45 O UNK 0 5.520 0.630 0.665 0.00 0.00 O+0 HETATM 46 C UNK 0 5.981 -1.645 0.292 0.00 0.00 C+0 HETATM 47 C UNK 0 5.312 -2.787 -0.375 0.00 0.00 C+0 HETATM 48 C UNK 0 6.055 -4.076 -0.375 0.00 0.00 C+0 HETATM 49 C UNK 0 7.369 -4.073 -0.985 0.00 0.00 C+0 HETATM 50 O UNK 0 8.358 -4.382 -0.239 0.00 0.00 O+0 HETATM 51 O UNK 0 7.628 -3.763 -2.298 0.00 0.00 O+0 HETATM 52 N UNK 0 7.284 -1.297 -0.184 0.00 0.00 N+0 HETATM 53 C UNK 0 8.499 -1.237 0.520 0.00 0.00 C+0 HETATM 54 O UNK 0 8.506 -1.515 1.746 0.00 0.00 O+0 HETATM 55 C UNK 0 9.784 -0.863 -0.111 0.00 0.00 C+0 HETATM 56 C UNK 0 9.990 -1.583 -1.444 0.00 0.00 C+0 HETATM 57 C UNK 0 11.308 -1.193 -2.045 0.00 0.00 C+0 HETATM 58 C UNK 0 11.553 -0.245 -3.000 0.00 0.00 C+0 HETATM 59 N UNK 0 12.864 -0.226 -3.206 0.00 0.00 N+0 HETATM 60 C UNK 0 13.494 -1.118 -2.431 0.00 0.00 C+0 HETATM 61 C UNK 0 14.826 -1.480 -2.277 0.00 0.00 C+0 HETATM 62 C UNK 0 15.168 -2.467 -1.379 0.00 0.00 C+0 HETATM 63 C UNK 0 14.210 -3.106 -0.624 0.00 0.00 C+0 HETATM 64 C UNK 0 12.882 -2.748 -0.773 0.00 0.00 C+0 HETATM 65 C UNK 0 12.523 -1.751 -1.678 0.00 0.00 C+0 HETATM 66 N UNK 0 10.921 -0.911 0.745 0.00 0.00 N+0 HETATM 67 C UNK 0 11.960 0.070 0.786 0.00 0.00 C+0 HETATM 68 O UNK 0 11.878 1.049 0.018 0.00 0.00 O+0 HETATM 69 C UNK 0 13.114 -0.053 1.698 0.00 0.00 C+0 HETATM 70 C UNK 0 14.250 0.884 1.312 0.00 0.00 C+0 HETATM 71 C UNK 0 15.406 0.729 2.252 0.00 0.00 C+0 HETATM 72 C UNK 0 16.557 1.578 1.870 0.00 0.00 C+0 HETATM 73 C UNK 0 16.203 3.036 1.868 0.00 0.00 C+0 HETATM 74 C UNK 0 17.430 3.864 1.468 0.00 0.00 C+0 HETATM 75 C UNK 0 17.050 5.306 1.479 0.00 0.00 C+0 HETATM 76 C UNK 0 18.253 6.175 1.087 0.00 0.00 C+0 HETATM 77 C UNK 0 15.919 5.625 0.560 0.00 0.00 C+0 HETATM 78 C UNK 0 3.126 1.379 -1.580 0.00 0.00 C+0 HETATM 79 O UNK 0 3.143 0.656 -2.745 0.00 0.00 O+0 HETATM 80 C UNK 0 2.293 2.581 -1.589 0.00 0.00 C+0 HETATM 81 N UNK 0 2.236 3.468 -0.498 0.00 0.00 N+0 HETATM 82 O UNK 0 1.607 2.825 -2.614 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.691 -0.716 0.353 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.512 0.195 1.183 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.572 -1.716 -0.171 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.332 -3.049 -0.258 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.107 -3.656 -1.367 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.314 -3.925 0.956 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.421 -5.114 0.771 0.00 0.00 C+0 HETATM 90 C UNK 0 0.011 -4.619 0.485 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.295 -5.963 2.000 0.00 0.00 C+0 HETATM 92 N UNK 0 -3.646 -4.176 1.392 0.00 0.00 N+0 HETATM 93 C UNK 0 -4.548 -5.195 1.141 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.908 -5.865 2.198 0.00 0.00 O+0 HETATM 95 C UNK 0 -5.181 -5.666 -0.094 0.00 0.00 C+0 HETATM 96 C UNK 0 -4.344 -6.498 -0.996 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.792 -7.765 -0.430 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.871 -8.687 -0.048 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.058 -8.383 -0.344 0.00 0.00 O+0 HETATM 100 O UNK 0 -4.628 -9.883 0.629 0.00 0.00 O+0 HETATM 101 N UNK 0 -5.672 -4.545 -0.924 0.00 0.00 N+0 HETATM 102 C UNK 0 -6.924 -4.462 -1.525 0.00 0.00 C+0 HETATM 103 O UNK 0 -6.941 -4.208 -2.789 0.00 0.00 O+0 HETATM 104 C UNK 0 -8.246 -4.632 -0.877 0.00 0.00 C+0 HETATM 105 C UNK 0 -8.865 -5.968 -1.160 0.00 0.00 C+0 HETATM 106 C UNK 0 -10.199 -6.104 -0.489 0.00 0.00 C+0 HETATM 107 N UNK 0 -10.719 -5.055 0.275 0.00 0.00 N+0 HETATM 108 O UNK 0 -10.848 -7.179 -0.622 0.00 0.00 O+0 HETATM 109 N UNK 0 -8.218 -4.327 0.539 0.00 0.00 N+0 HETATM 110 C UNK 0 -8.168 -3.010 1.068 0.00 0.00 C+0 HETATM 111 O UNK 0 -7.419 -2.787 2.050 0.00 0.00 O+0 HETATM 112 C UNK 0 -8.950 -1.865 0.535 0.00 0.00 C+0 HETATM 113 N UNK 0 -10.034 -1.603 1.456 0.00 0.00 N+0 HETATM 114 C UNK 0 -10.444 -0.337 1.921 0.00 0.00 C+0 HETATM 115 O UNK 0 -10.575 -0.182 3.187 0.00 0.00 O+0 HETATM 116 H UNK 0 -13.962 0.238 -1.216 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.112 -1.260 -1.683 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.348 0.350 -1.923 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.533 1.602 0.144 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.817 -0.226 2.502 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.553 1.742 1.708 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.261 0.067 -0.818 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.381 3.707 -1.240 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.302 3.122 -2.662 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.429 3.235 -1.217 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.812 5.502 -2.516 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.589 5.183 -2.576 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.062 6.011 -0.027 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.815 5.630 -0.208 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.102 7.345 -1.887 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.327 7.706 -1.929 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.621 8.133 0.544 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.437 9.204 -0.447 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.526 3.918 0.843 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.879 3.470 0.335 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.756 4.223 3.277 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.310 3.496 2.377 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.929 2.385 4.467 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.166 6.297 1.322 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.964 4.665 0.814 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.222 7.327 -0.403 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.910 7.157 1.232 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.377 6.326 0.915 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.209 5.466 -2.090 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.520 2.759 0.061 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.775 2.797 -0.148 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.936 1.054 -1.179 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.334 0.624 -2.801 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.622 2.372 -2.329 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.666 -1.083 -1.398 0.00 0.00 H+0 HETATM 151 H UNK 0 0.226 1.577 -0.430 0.00 0.00 H+0 HETATM 152 H UNK 0 2.820 1.114 0.473 0.00 0.00 H+0 HETATM 153 H UNK 0 3.481 -1.505 -0.669 0.00 0.00 H+0 HETATM 154 H UNK 0 6.046 -1.890 1.398 0.00 0.00 H+0 HETATM 155 H UNK 0 5.008 -2.583 -1.425 0.00 0.00 H+0 HETATM 156 H UNK 0 4.355 -2.999 0.211 0.00 0.00 H+0 HETATM 157 H UNK 0 5.421 -4.813 -0.962 0.00 0.00 H+0 HETATM 158 H UNK 0 6.090 -4.533 0.650 0.00 0.00 H+0 HETATM 159 H UNK 0 6.872 -3.734 -2.987 0.00 0.00 H+0 HETATM 160 H UNK 0 7.332 -1.049 -1.222 0.00 0.00 H+0 HETATM 161 H UNK 0 9.681 0.229 -0.433 0.00 0.00 H+0 HETATM 162 H UNK 0 9.217 -1.307 -2.173 0.00 0.00 H+0 HETATM 163 H UNK 0 10.026 -2.671 -1.346 0.00 0.00 H+0 HETATM 164 H UNK 0 10.766 0.350 -3.469 0.00 0.00 H+0 HETATM 165 H UNK 0 13.344 0.397 -3.883 0.00 0.00 H+0 HETATM 166 H UNK 0 15.585 -0.986 -2.865 0.00 0.00 H+0 HETATM 167 H UNK 0 16.222 -2.757 -1.255 0.00 0.00 H+0 HETATM 168 H UNK 0 14.451 -3.872 0.079 0.00 0.00 H+0 HETATM 169 H UNK 0 12.103 -3.227 -0.205 0.00 0.00 H+0 HETATM 170 H UNK 0 11.014 -1.737 1.409 0.00 0.00 H+0 HETATM 171 H UNK 0 12.790 0.272 2.710 0.00 0.00 H+0 HETATM 172 H UNK 0 13.477 -1.098 1.737 0.00 0.00 H+0 HETATM 173 H UNK 0 13.913 1.930 1.238 0.00 0.00 H+0 HETATM 174 H UNK 0 14.578 0.575 0.284 0.00 0.00 H+0 HETATM 175 H UNK 0 15.700 -0.347 2.330 0.00 0.00 H+0 HETATM 176 H UNK 0 15.027 1.003 3.280 0.00 0.00 H+0 HETATM 177 H UNK 0 16.878 1.307 0.831 0.00 0.00 H+0 HETATM 178 H UNK 0 17.410 1.451 2.581 0.00 0.00 H+0 HETATM 179 H UNK 0 15.876 3.383 2.872 0.00 0.00 H+0 HETATM 180 H UNK 0 15.414 3.303 1.131 0.00 0.00 H+0 HETATM 181 H UNK 0 17.763 3.517 0.465 0.00 0.00 H+0 HETATM 182 H UNK 0 18.238 3.671 2.202 0.00 0.00 H+0 HETATM 183 H UNK 0 16.799 5.598 2.511 0.00 0.00 H+0 HETATM 184 H UNK 0 18.540 5.850 0.066 0.00 0.00 H+0 HETATM 185 H UNK 0 19.065 5.918 1.790 0.00 0.00 H+0 HETATM 186 H UNK 0 17.925 7.229 1.138 0.00 0.00 H+0 HETATM 187 H UNK 0 16.061 6.678 0.210 0.00 0.00 H+0 HETATM 188 H UNK 0 15.986 4.996 -0.354 0.00 0.00 H+0 HETATM 189 H UNK 0 14.946 5.596 1.061 0.00 0.00 H+0 HETATM 190 H UNK 0 4.176 1.718 -1.364 0.00 0.00 H+0 HETATM 191 H UNK 0 2.242 0.248 -2.842 0.00 0.00 H+0 HETATM 192 H UNK 0 1.862 3.259 0.447 0.00 0.00 H+0 HETATM 193 H UNK 0 2.609 4.444 -0.659 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.893 -1.143 0.990 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.520 0.399 0.735 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.965 1.078 1.510 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.782 -0.390 2.122 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.751 -3.282 1.707 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.712 -5.665 -0.140 0.00 0.00 H+0 HETATM 200 H UNK 0 0.122 -4.421 -0.606 0.00 0.00 H+0 HETATM 201 H UNK 0 0.685 -5.458 0.742 0.00 0.00 H+0 HETATM 202 H UNK 0 0.280 -3.765 1.112 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.720 -6.893 1.721 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.624 -5.434 2.711 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.231 -6.321 2.432 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.015 -3.402 2.065 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.108 -6.223 0.134 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.063 -6.841 -1.818 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.587 -5.927 -1.574 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.065 -7.590 0.397 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.242 -8.273 -1.286 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.225 -10.061 1.423 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.979 -3.765 -1.047 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.977 -3.880 -1.309 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.232 -6.835 -0.897 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.101 -6.096 -2.252 0.00 0.00 H+0 HETATM 217 H UNK 0 -10.636 -5.045 1.313 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.201 -4.264 -0.181 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.234 -5.122 1.206 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.286 -1.000 0.375 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.418 -2.105 -0.441 0.00 0.00 H+0 HETATM 222 H UNK 0 -10.549 -2.469 1.799 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 CONECT 3 2 4 7 119 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 120 CONECT 7 3 8 114 121 CONECT 8 7 9 122 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 123 CONECT 12 11 13 124 125 CONECT 13 12 14 126 127 CONECT 14 13 15 128 129 CONECT 15 14 16 130 131 CONECT 16 15 132 133 CONECT 17 11 18 134 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 135 CONECT 21 20 22 136 137 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 138 CONECT 25 20 26 139 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 140 CONECT 29 28 141 142 143 CONECT 30 28 31 144 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 145 146 CONECT 34 33 35 36 CONECT 35 34 147 148 149 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 83 150 CONECT 39 38 40 151 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 78 152 CONECT 43 42 44 153 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 52 154 CONECT 47 46 48 155 156 CONECT 48 47 49 157 158 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 159 CONECT 52 46 53 160 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 66 161 CONECT 56 55 57 162 163 CONECT 57 56 58 65 CONECT 58 57 59 164 CONECT 59 58 60 165 CONECT 60 59 61 65 CONECT 61 60 62 166 CONECT 62 61 63 167 CONECT 63 62 64 168 CONECT 64 63 65 169 CONECT 65 64 57 60 CONECT 66 55 67 170 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 171 172 CONECT 70 69 71 173 174 CONECT 71 70 72 175 176 CONECT 72 71 73 177 178 CONECT 73 72 74 179 180 CONECT 74 73 75 181 182 CONECT 75 74 76 77 183 CONECT 76 75 184 185 186 CONECT 77 75 187 188 189 CONECT 78 42 79 80 190 CONECT 79 78 191 CONECT 80 78 81 82 CONECT 81 80 192 193 CONECT 82 80 CONECT 83 38 84 85 194 CONECT 84 83 195 196 197 CONECT 85 83 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 92 198 CONECT 89 88 90 91 199 CONECT 90 89 200 201 202 CONECT 91 89 203 204 205 CONECT 92 88 93 206 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 101 207 CONECT 96 95 97 208 209 CONECT 97 96 98 210 211 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 212 CONECT 101 95 102 213 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 109 214 CONECT 105 104 106 215 216 CONECT 106 105 107 108 CONECT 107 106 217 218 CONECT 108 106 CONECT 109 104 110 219 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 220 221 CONECT 113 112 114 222 CONECT 114 113 115 7 CONECT 115 114 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 3 CONECT 120 6 CONECT 121 7 CONECT 122 8 CONECT 123 11 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 13 CONECT 128 14 CONECT 129 14 CONECT 130 15 CONECT 131 15 CONECT 132 16 CONECT 133 16 CONECT 134 17 CONECT 135 20 CONECT 136 21 CONECT 137 21 CONECT 138 24 CONECT 139 25 CONECT 140 28 CONECT 141 29 CONECT 142 29 CONECT 143 29 CONECT 144 30 CONECT 145 33 CONECT 146 33 CONECT 147 35 CONECT 148 35 CONECT 149 35 CONECT 150 38 CONECT 151 39 CONECT 152 42 CONECT 153 43 CONECT 154 46 CONECT 155 47 CONECT 156 47 CONECT 157 48 CONECT 158 48 CONECT 159 51 CONECT 160 52 CONECT 161 55 CONECT 162 56 CONECT 163 56 CONECT 164 58 CONECT 165 59 CONECT 166 61 CONECT 167 62 CONECT 168 63 CONECT 169 64 CONECT 170 66 CONECT 171 69 CONECT 172 69 CONECT 173 70 CONECT 174 70 CONECT 175 71 CONECT 176 71 CONECT 177 72 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 74 CONECT 182 74 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 76 CONECT 187 77 CONECT 188 77 CONECT 189 77 CONECT 190 78 CONECT 191 79 CONECT 192 81 CONECT 193 81 CONECT 194 83 CONECT 195 84 CONECT 196 84 CONECT 197 84 CONECT 198 88 CONECT 199 89 CONECT 200 90 CONECT 201 90 CONECT 202 90 CONECT 203 91 CONECT 204 91 CONECT 205 91 CONECT 206 92 CONECT 207 95 CONECT 208 96 CONECT 209 96 CONECT 210 97 CONECT 211 97 CONECT 212 100 CONECT 213 101 CONECT 214 104 CONECT 215 105 CONECT 216 105 CONECT 217 107 CONECT 218 107 CONECT 219 109 CONECT 220 112 CONECT 221 112 CONECT 222 113 MASTER 0 0 0 0 0 0 0 0 222 0 448 0 END SMILES for NP0011882 (A-54145 F)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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 NP0011882 (A-54145 F)InChI=1S/C71H107N17O27/c1-33(2)17-11-9-10-12-21-47(90)78-43(27-37-30-75-39-19-14-13-18-38(37)39)64(105)81-42(23-25-51(95)96)63(104)86-55(57(99)59(74)100)68(109)85-54-36(6)115-71(113)53(34(3)4)84-62(103)41(22-24-50(93)94)82-65(106)44(28-46(73)89)79-48(91)31-76-67(108)56(58(114-8)70(111)112)87-61(102)40(20-15-16-26-72)80-66(107)45(29-52(97)98)83-60(101)35(5)77-49(92)32-88(7)69(54)110/h13-14,18-19,30,33-36,40-45,53-58,75,99H,9-12,15-17,20-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,100)(H,76,108)(H,77,92)(H,78,90)(H,79,91)(H,80,107)(H,81,105)(H,82,106)(H,83,101)(H,84,103)(H,85,109)(H,86,104)(H,87,102)(H,93,94)(H,95,96)(H,97,98)(H,111,112)/t35-,36+,40+,41-,42+,43-,44+,45-,53-,54-,55-,56-,57+,58+/m0/s1 3D Structure for NP0011882 (A-54145 F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H107N17O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1630.7290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1629.75223 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S,2R)-1-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(carbamoylmethyl)-15-[(R)-carboxy(methoxy)methyl]-6-(2-carboxyethyl)-21-(carboxymethyl)-3-isopropyl-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carbamoyl-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanamido)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]([C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CCCCCCC(C)C)[C@@H](O)C(N)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H107N17O27/c1-33(2)17-11-9-10-12-21-47(90)78-43(27-37-30-75-39-19-14-13-18-38(37)39)64(105)81-42(23-25-51(95)96)63(104)86-55(57(99)59(74)100)68(109)85-54-36(6)115-71(113)53(34(3)4)84-62(103)41(22-24-50(93)94)82-65(106)44(28-46(73)89)79-48(91)31-76-67(108)56(58(114-8)70(111)112)87-61(102)40(20-15-16-26-72)80-66(107)45(29-52(97)98)83-60(101)35(5)77-49(92)32-88(7)69(54)110/h13-14,18-19,30,33-36,40-45,53-58,75,99H,9-12,15-17,20-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,100)(H,76,108)(H,77,92)(H,78,90)(H,79,91)(H,80,107)(H,81,105)(H,82,106)(H,83,101)(H,84,103)(H,85,109)(H,86,104)(H,87,102)(H,93,94)(H,95,96)(H,97,98)(H,111,112)/t35-,36+,40+,41-,42+,43-,44+,45-,53-,54-,55-,56-,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AOLCXKLFRNFESX-VIPSXSIDSA-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 | NPA020427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132521891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
