Showing NP-Card for BBM-928 B (NP0022178)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:24:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | BBM-928 B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | BBM-928 B is found in Actinomadura. BBM-928 B was first documented in 1980 (PMID: 7451357). Based on a literature review very few articles have been published on (3R,7S,16S,17S,23R,27S,36S,37S)-15,35,37-trihydroxy-3,23-bis(3-hydroxy-6-methoxyquinoline-2-amido)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0¹⁶,²¹]Tetraconta-14,19,34,39-tetraen-17-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022178 (BBM-928 B)
Mrv1652307042108043D
175181 0 0 0 0 999 V2000
-16.0310 -3.8182 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1533 -3.5693 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9649 -2.8669 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1569 -2.6526 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9634 -1.9489 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5548 -1.4412 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -0.7550 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 -0.2399 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7089 0.5026 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 0.9703 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9349 0.6914 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 1.4220 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6037 0.4121 0.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4462 -0.3741 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -1.7150 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -2.3757 -1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9223 -3.4364 0.7784 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1857 -4.0922 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -4.5809 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9397 -3.4126 1.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.9812 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -2.8450 3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6565 -0.4135 1.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.8912 -1.5133 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3633 -0.3762 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0871 0.8031 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4507 0.8114 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1085 0.9992 1.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5691 2.9027 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 3.3651 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 3.8874 -0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7755 5.8810 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4372 3.9143 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 4.1869 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2734 3.1973 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4669 5.8418 1.7720 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7509 2.5156 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022178 (BBM-928 B)
RDKit 3D
175181 0 0 0 0 0 0 0 0999 V2000
-16.0310 -3.8182 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1533 -3.5693 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9649 -2.8669 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1569 -2.6526 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9634 -1.9489 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5548 -1.4412 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -0.7550 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 -0.2399 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7089 0.5026 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 0.9703 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9349 0.6914 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 1.4220 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6037 0.4121 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 -0.3741 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3614 -2.5621 -0.3067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9223 -3.4364 0.7784 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1857 -4.0922 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -4.5809 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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97174 1 0
99175 1 0
M END
3D SDF for NP0022178 (BBM-928 B)
Mrv1652307042108043D
175181 0 0 0 0 999 V2000
-16.0310 -3.8182 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4058 -2.8100 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8346 -4.5262 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 -5.6546 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -5.8162 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -5.3543 3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -1.0406 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5787 0.5956 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5827 1.7573 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9868 1.7302 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3297 1.2796 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1108 1.3182 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9038 -3.6931 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4151 1.5256 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0208 4.2134 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1555 6.6861 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6667 6.4607 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 5.2257 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 6.8073 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 3.7273 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 3.7284 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 5.2677 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 3.1086 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 4.1645 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 6.9140 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 7.0418 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 6.2184 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 2.9236 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 3.9002 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
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1101 1 0 0 0 0
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19112 1 0 0 0 0
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31125 1 0 0 0 0
31126 1 0 0 0 0
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35128 1 6 0 0 0
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89170 1 0 0 0 0
89171 1 0 0 0 0
90172 1 0 0 0 0
96173 1 0 0 0 0
97174 1 0 0 0 0
99175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022178
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C([H])C(OC([H])([H])[H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2N=C([H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3C([H])=C2O[H])C(=O)N2N=C([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H76N14O23/c1-30(77)99-42-17-19-66-76-50(42)56(88)64-25-44(82)72(7)27-46(84)74(9)51(61(2,3)93)59(91)97-28-37(69-53(85)47-40(79)22-31-20-33(95-10)12-14-35(31)67-47)57(89)75-49(39(78)16-18-65-75)55(87)63-24-43(81)71(6)26-45(83)73(8)52(62(4,5)94)60(92)98-29-38(58(76)90)70-54(86)48-41(80)23-32-21-34(96-11)13-15-36(32)68-48/h12-15,18-23,37-39,42,49-52,78-80,93-94H,16-17,24-29H2,1-11H3,(H,63,87)(H,64,88)(H,69,85)(H,70,86)/t37-,38-,39+,42+,49+,50+,51-,52-/m1/s1
> <INCHI_KEY>
HIWMCVYLBVFQQN-VBOHDVKSSA-N
> <FORMULA>
C62H76N14O23
> <MOLECULAR_WEIGHT>
1385.365
> <EXACT_MASS>
1384.520774763
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
139.15272390251266
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis(3-hydroxy-6-methoxyquinoline-2-amido)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl acetate
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
-4.997142529
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.37303433019481
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771249053475504
> <JCHEM_PKA_STRONGEST_BASIC>
-5.768431250864814
> <JCHEM_POLAR_SURFACE_AREA>
487.2700000000001
> <JCHEM_REFRACTIVITY>
334.7155000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis(3-hydroxy-6-methoxyquinoline-2-amido)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022178 (BBM-928 B)
RDKit 3D
175181 0 0 0 0 0 0 0 0999 V2000
-16.0310 -3.8182 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1533 -3.5693 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9649 -2.8669 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1569 -2.6526 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9634 -1.9489 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5548 -1.4412 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -0.7550 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 -0.2399 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7089 0.5026 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 0.9703 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9349 0.6914 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 1.4220 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6037 0.4121 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 -0.3741 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -1.7150 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -2.3757 -1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -2.5621 -0.3067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9223 -3.4364 0.7784 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1857 -4.0922 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -4.5809 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -2.7906 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 -1.8338 0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -1.4731 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -1.4398 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.2376 -0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -2.2949 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -3.6021 -1.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -4.8097 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -3.8434 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 -5.0481 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 -2.8400 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 -3.4126 1.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.9812 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -2.8450 3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -2.6957 1.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7141 -3.9924 0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7651 -3.8503 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7854 -4.0424 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 -3.8412 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -4.4130 -2.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -5.0817 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -4.6123 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -3.3710 3.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -2.3755 2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -1.1885 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -0.6814 3.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 -0.4135 1.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0927 -0.3602 0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8912 -1.5133 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3012 -2.6393 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3260 -1.5402 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0265 -0.4093 0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3633 -0.3762 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0871 0.8031 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4507 0.8114 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1450 -0.3755 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4979 -0.4297 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3505 0.6796 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4603 -1.5527 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0949 -1.5545 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3688 -2.7431 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0107 -2.7386 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3096 -3.9666 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 0.9992 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 1.6552 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 2.9027 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 3.3651 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 3.8874 -0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1065 5.2348 -1.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1053 5.1479 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7755 5.8810 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 6.1363 -1.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 3.9143 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 4.1869 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 3.6822 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 3.1973 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 3.9637 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 5.1363 -1.3483 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 6.3861 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 5.0487 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 6.0756 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 3.8428 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 3.7535 0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 3.3198 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 2.5773 2.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 3.6805 0.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5503 5.2195 0.4198 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022178 (BBM-928 B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -16.031 -3.818 -0.483 0.00 0.00 C+0 HETATM 2 O UNK 0 -15.153 -3.569 0.591 0.00 0.00 O+0 HETATM 3 C UNK 0 -13.965 -2.867 0.447 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.157 -2.653 1.528 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.963 -1.949 1.403 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.555 -1.441 0.173 0.00 0.00 C+0 HETATM 7 N UNK 0 -10.407 -0.755 0.055 0.00 0.00 N+0 HETATM 8 C UNK 0 -9.979 -0.240 -1.142 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.709 0.503 -1.170 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.318 0.970 -2.255 0.00 0.00 O+0 HETATM 11 N UNK 0 -7.935 0.691 -0.006 0.00 0.00 N+0 HETATM 12 C UNK 0 -6.686 1.422 0.006 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.604 0.412 0.316 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.446 -0.374 -0.840 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.392 -1.715 -0.980 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.215 -2.376 -1.700 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.361 -2.562 -0.307 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.922 -3.436 0.778 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.186 -4.092 0.191 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.947 -4.581 1.003 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.294 -2.791 1.929 0.00 0.00 O+0 HETATM 22 N UNK 0 -3.171 -1.834 0.056 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.925 -1.473 1.444 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.191 -1.440 -0.925 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.757 -0.238 -0.797 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.693 -2.295 -2.007 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.236 -3.602 -1.583 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.857 -4.810 -2.169 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.207 -3.843 -0.640 0.00 0.00 C+0 HETATM 30 O UNK 0 0.231 -5.048 -0.488 0.00 0.00 O+0 HETATM 31 C UNK 0 0.444 -2.840 0.219 0.00 0.00 C+0 HETATM 32 N UNK 0 0.940 -3.413 1.476 0.00 0.00 N+0 HETATM 33 C UNK 0 2.150 -2.981 2.082 0.00 0.00 C+0 HETATM 34 O UNK 0 2.154 -2.845 3.335 0.00 0.00 O+0 HETATM 35 C UNK 0 3.392 -2.696 1.270 0.00 0.00 C+0 HETATM 36 C UNK 0 3.714 -3.992 0.579 0.00 0.00 C+0 HETATM 37 O UNK 0 4.765 -3.850 -0.320 0.00 0.00 O+0 HETATM 38 C UNK 0 4.785 -4.042 -1.654 0.00 0.00 C+0 HETATM 39 C UNK 0 6.001 -3.841 -2.470 0.00 0.00 C+0 HETATM 40 O UNK 0 3.701 -4.413 -2.234 0.00 0.00 O+0 HETATM 41 C UNK 0 3.961 -5.082 1.590 0.00 0.00 C+0 HETATM 42 C UNK 0 4.492 -4.612 2.870 0.00 0.00 C+0 HETATM 43 N UNK 0 4.724 -3.371 3.175 0.00 0.00 N+0 HETATM 44 N UNK 0 4.446 -2.376 2.206 0.00 0.00 N+0 HETATM 45 C UNK 0 5.198 -1.188 2.246 0.00 0.00 C+0 HETATM 46 O UNK 0 5.548 -0.681 3.351 0.00 0.00 O+0 HETATM 47 C UNK 0 5.657 -0.414 1.027 0.00 0.00 C+0 HETATM 48 N UNK 0 7.093 -0.360 0.928 0.00 0.00 N+0 HETATM 49 C UNK 0 7.891 -1.513 0.722 0.00 0.00 C+0 HETATM 50 O UNK 0 7.301 -2.639 0.661 0.00 0.00 O+0 HETATM 51 C UNK 0 9.326 -1.540 0.573 0.00 0.00 C+0 HETATM 52 N UNK 0 10.027 -0.409 0.510 0.00 0.00 N+0 HETATM 53 C UNK 0 11.363 -0.376 0.300 0.00 0.00 C+0 HETATM 54 C UNK 0 12.087 0.803 0.207 0.00 0.00 C+0 HETATM 55 C UNK 0 13.451 0.811 -0.031 0.00 0.00 C+0 HETATM 56 C UNK 0 14.145 -0.376 -0.185 0.00 0.00 C+0 HETATM 57 O UNK 0 15.498 -0.430 -0.424 0.00 0.00 O+0 HETATM 58 C UNK 0 16.351 0.680 -0.548 0.00 0.00 C+0 HETATM 59 C UNK 0 13.460 -1.553 -0.099 0.00 0.00 C+0 HETATM 60 C UNK 0 12.095 -1.555 0.138 0.00 0.00 C+0 HETATM 61 C UNK 0 11.369 -2.743 0.204 0.00 0.00 C+0 HETATM 62 C UNK 0 10.011 -2.739 0.418 0.00 0.00 C+0 HETATM 63 O UNK 0 9.310 -3.967 0.482 0.00 0.00 O+0 HETATM 64 C UNK 0 5.109 0.999 1.028 0.00 0.00 C+0 HETATM 65 O UNK 0 5.284 1.655 -0.159 0.00 0.00 O+0 HETATM 66 C UNK 0 5.569 2.903 -0.561 0.00 0.00 C+0 HETATM 67 O UNK 0 6.756 3.365 -0.757 0.00 0.00 O+0 HETATM 68 C UNK 0 4.484 3.887 -0.821 0.00 0.00 C+0 HETATM 69 C UNK 0 5.106 5.235 -1.091 0.00 0.00 C+0 HETATM 70 C UNK 0 6.105 5.148 -2.245 0.00 0.00 C+0 HETATM 71 C UNK 0 5.776 5.881 0.067 0.00 0.00 C+0 HETATM 72 O UNK 0 4.118 6.136 -1.551 0.00 0.00 O+0 HETATM 73 N UNK 0 3.437 3.914 0.161 0.00 0.00 N+0 HETATM 74 C UNK 0 3.718 4.187 1.547 0.00 0.00 C+0 HETATM 75 C UNK 0 2.044 3.682 -0.153 0.00 0.00 C+0 HETATM 76 O UNK 0 1.273 3.197 0.746 0.00 0.00 O+0 HETATM 77 C UNK 0 1.424 3.964 -1.453 0.00 0.00 C+0 HETATM 78 N UNK 0 0.564 5.136 -1.348 0.00 0.00 N+0 HETATM 79 C UNK 0 0.962 6.386 -1.964 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.647 5.049 -0.646 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.060 6.076 -0.013 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.527 3.843 -0.562 0.00 0.00 C+0 HETATM 83 N UNK 0 -2.014 3.753 0.792 0.00 0.00 N+0 HETATM 84 C UNK 0 -3.267 3.320 1.228 0.00 0.00 C+0 HETATM 85 O UNK 0 -3.319 2.577 2.283 0.00 0.00 O+0 HETATM 86 C UNK 0 -4.525 3.680 0.530 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.550 5.220 0.420 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.726 5.528 -0.274 0.00 0.00 O+0 HETATM 89 C UNK 0 -4.467 5.842 1.772 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.043 5.038 2.845 0.00 0.00 C+0 HETATM 91 N UNK 0 -5.587 3.905 2.667 0.00 0.00 N+0 HETATM 92 N UNK 0 -5.672 3.332 1.404 0.00 0.00 N+0 HETATM 93 C UNK 0 -6.751 2.516 0.993 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.914 2.725 1.512 0.00 0.00 O+0 HETATM 95 C UNK 0 -10.751 -0.430 -2.257 0.00 0.00 C+0 HETATM 96 O UNK 0 -10.453 0.026 -3.513 0.00 0.00 O+0 HETATM 97 C UNK 0 -11.951 -1.147 -2.127 0.00 0.00 C+0 HETATM 98 C UNK 0 -12.370 -1.659 -0.924 0.00 0.00 C+0 HETATM 99 C UNK 0 -13.543 -2.357 -0.767 0.00 0.00 C+0 HETATM 100 H UNK 0 -17.041 -4.074 -0.094 0.00 0.00 H+0 HETATM 101 H UNK 0 -16.190 -2.852 -1.047 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.671 -4.551 -1.215 0.00 0.00 H+0 HETATM 103 H UNK 0 -13.425 -3.033 2.520 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.318 -1.774 2.249 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.294 0.269 0.885 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.474 1.814 -0.998 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.617 0.885 0.501 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.851 -0.202 1.190 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.991 -3.311 -1.090 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.929 -4.508 -0.800 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.423 -4.974 0.838 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.044 -3.426 0.206 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.186 -5.442 0.343 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.903 -4.285 0.739 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.016 -4.978 2.055 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.265 -2.729 2.035 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.132 -0.677 1.526 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.785 -1.074 1.977 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.536 -2.321 2.051 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.445 -2.423 -2.833 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.840 -1.755 -2.512 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.444 -4.525 -3.078 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.485 -5.313 -1.399 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.108 -5.548 -2.499 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.257 -2.041 0.550 0.00 0.00 H+0 HETATM 126 H UNK 0 1.314 -2.428 -0.332 0.00 0.00 H+0 HETATM 127 H UNK 0 0.337 -4.156 1.897 0.00 0.00 H+0 HETATM 128 H UNK 0 3.200 -1.868 0.558 0.00 0.00 H+0 HETATM 129 H UNK 0 2.812 -4.286 -0.033 0.00 0.00 H+0 HETATM 130 H UNK 0 5.750 -3.934 -3.563 0.00 0.00 H+0 HETATM 131 H UNK 0 6.406 -2.810 -2.358 0.00 0.00 H+0 HETATM 132 H UNK 0 6.835 -4.526 -2.183 0.00 0.00 H+0 HETATM 133 H UNK 0 3.001 -5.655 1.723 0.00 0.00 H+0 HETATM 134 H UNK 0 4.701 -5.816 1.168 0.00 0.00 H+0 HETATM 135 H UNK 0 4.718 -5.354 3.632 0.00 0.00 H+0 HETATM 136 H UNK 0 5.265 -1.041 0.189 0.00 0.00 H+0 HETATM 137 H UNK 0 7.579 0.596 1.018 0.00 0.00 H+0 HETATM 138 H UNK 0 11.583 1.757 0.320 0.00 0.00 H+0 HETATM 139 H UNK 0 13.987 1.730 -0.100 0.00 0.00 H+0 HETATM 140 H UNK 0 16.330 1.280 0.378 0.00 0.00 H+0 HETATM 141 H UNK 0 16.111 1.318 -1.435 0.00 0.00 H+0 HETATM 142 H UNK 0 17.408 0.334 -0.715 0.00 0.00 H+0 HETATM 143 H UNK 0 13.953 -2.525 -0.198 0.00 0.00 H+0 HETATM 144 H UNK 0 11.904 -3.693 0.085 0.00 0.00 H+0 HETATM 145 H UNK 0 9.858 -4.803 0.374 0.00 0.00 H+0 HETATM 146 H UNK 0 5.415 1.526 1.962 0.00 0.00 H+0 HETATM 147 H UNK 0 3.986 0.865 1.180 0.00 0.00 H+0 HETATM 148 H UNK 0 4.058 3.583 -1.840 0.00 0.00 H+0 HETATM 149 H UNK 0 5.921 5.972 -2.984 0.00 0.00 H+0 HETATM 150 H UNK 0 6.021 4.213 -2.806 0.00 0.00 H+0 HETATM 151 H UNK 0 7.151 5.337 -1.893 0.00 0.00 H+0 HETATM 152 H UNK 0 5.155 6.686 0.540 0.00 0.00 H+0 HETATM 153 H UNK 0 6.667 6.461 -0.329 0.00 0.00 H+0 HETATM 154 H UNK 0 6.195 5.226 0.828 0.00 0.00 H+0 HETATM 155 H UNK 0 4.524 6.807 -2.188 0.00 0.00 H+0 HETATM 156 H UNK 0 4.685 3.727 1.814 0.00 0.00 H+0 HETATM 157 H UNK 0 2.965 3.728 2.231 0.00 0.00 H+0 HETATM 158 H UNK 0 3.701 5.268 1.800 0.00 0.00 H+0 HETATM 159 H UNK 0 0.813 3.109 -1.803 0.00 0.00 H+0 HETATM 160 H UNK 0 2.151 4.165 -2.257 0.00 0.00 H+0 HETATM 161 H UNK 0 0.056 6.914 -2.306 0.00 0.00 H+0 HETATM 162 H UNK 0 1.448 7.042 -1.200 0.00 0.00 H+0 HETATM 163 H UNK 0 1.628 6.218 -2.840 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.972 2.924 -0.861 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.394 3.900 -1.234 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.314 4.053 1.547 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.633 3.293 -0.479 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.728 5.562 -0.200 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.410 4.842 -0.111 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.023 6.829 1.698 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.400 6.158 2.005 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.990 5.458 3.861 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.720 0.543 -3.890 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.564 -1.314 -2.985 0.00 0.00 H+0 HETATM 175 H UNK 0 -14.181 -2.527 -1.629 0.00 0.00 H+0 CONECT 1 2 100 101 102 CONECT 2 1 3 CONECT 3 2 4 99 CONECT 4 3 5 103 CONECT 5 4 6 104 CONECT 6 5 7 98 CONECT 7 6 8 CONECT 8 7 9 95 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 105 CONECT 12 11 13 93 106 CONECT 13 12 14 107 108 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 109 CONECT 18 17 19 20 21 CONECT 19 18 110 111 112 CONECT 20 18 113 114 115 CONECT 21 18 116 CONECT 22 17 23 24 CONECT 23 22 117 118 119 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 120 121 CONECT 27 26 28 29 CONECT 28 27 122 123 124 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 125 126 CONECT 32 31 33 127 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 44 128 CONECT 36 35 37 41 129 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 130 131 132 CONECT 40 38 CONECT 41 36 42 133 134 CONECT 42 41 43 135 CONECT 43 42 44 CONECT 44 43 45 35 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 64 136 CONECT 48 47 49 137 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 62 CONECT 52 51 53 CONECT 53 52 54 60 CONECT 54 53 55 138 CONECT 55 54 56 139 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 140 141 142 CONECT 59 56 60 143 CONECT 60 59 61 53 CONECT 61 60 62 144 CONECT 62 61 63 51 CONECT 63 62 145 CONECT 64 47 65 146 147 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 73 148 CONECT 69 68 70 71 72 CONECT 70 69 149 150 151 CONECT 71 69 152 153 154 CONECT 72 69 155 CONECT 73 68 74 75 CONECT 74 73 156 157 158 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 78 159 160 CONECT 78 77 79 80 CONECT 79 78 161 162 163 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 83 164 165 CONECT 83 82 84 166 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 92 167 CONECT 87 86 88 89 168 CONECT 88 87 169 CONECT 89 87 90 170 171 CONECT 90 89 91 172 CONECT 91 90 92 CONECT 92 91 93 86 CONECT 93 92 94 12 CONECT 94 93 CONECT 95 8 96 97 CONECT 96 95 173 CONECT 97 95 98 174 CONECT 98 97 99 6 CONECT 99 98 3 175 CONECT 100 1 CONECT 101 1 CONECT 102 1 CONECT 103 4 CONECT 104 5 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 17 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 23 CONECT 118 23 CONECT 119 23 CONECT 120 26 CONECT 121 26 CONECT 122 28 CONECT 123 28 CONECT 124 28 CONECT 125 31 CONECT 126 31 CONECT 127 32 CONECT 128 35 CONECT 129 36 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 47 CONECT 137 48 CONECT 138 54 CONECT 139 55 CONECT 140 58 CONECT 141 58 CONECT 142 58 CONECT 143 59 CONECT 144 61 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 68 CONECT 149 70 CONECT 150 70 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 71 CONECT 155 72 CONECT 156 74 CONECT 157 74 CONECT 158 74 CONECT 159 77 CONECT 160 77 CONECT 161 79 CONECT 162 79 CONECT 163 79 CONECT 164 82 CONECT 165 82 CONECT 166 83 CONECT 167 86 CONECT 168 87 CONECT 169 88 CONECT 170 89 CONECT 171 89 CONECT 172 90 CONECT 173 96 CONECT 174 97 CONECT 175 99 MASTER 0 0 0 0 0 0 0 0 175 0 362 0 END SMILES for NP0022178 (BBM-928 B)[H]OC1=C([H])C2=C([H])C(OC([H])([H])[H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2N=C([H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3C([H])=C2O[H])C(=O)N2N=C([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022178 (BBM-928 B)InChI=1S/C62H76N14O23/c1-30(77)99-42-17-19-66-76-50(42)56(88)64-25-44(82)72(7)27-46(84)74(9)51(61(2,3)93)59(91)97-28-37(69-53(85)47-40(79)22-31-20-33(95-10)12-14-35(31)67-47)57(89)75-49(39(78)16-18-65-75)55(87)63-24-43(81)71(6)26-45(83)73(8)52(62(4,5)94)60(92)98-29-38(58(76)90)70-54(86)48-41(80)23-32-21-34(96-11)13-15-36(32)68-48/h12-15,18-23,37-39,42,49-52,78-80,93-94H,16-17,24-29H2,1-11H3,(H,63,87)(H,64,88)(H,69,85)(H,70,86)/t37-,38-,39+,42+,49+,50+,51-,52-/m1/s1 3D Structure for NP0022178 (BBM-928 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H76N14O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1385.3650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1384.52077 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis(3-hydroxy-6-methoxyquinoline-2-amido)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis(3-hydroxy-6-methoxyquinoline-2-amido)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC2=CC(O)=C(N=C2C=C1)C(=O)N[C@@H]1COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2[C@H](CC=NN2C(=O)[C@@H](COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2[C@@H](O)CC=NN2C1=O)C(C)(C)O)NC(=O)C1=C(O)C=C2C=C(OC)C=CC2=N1)OC(C)=O)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H76N14O23/c1-30(77)99-42-17-19-66-76-50(42)56(88)64-25-44(82)72(7)27-46(84)74(9)51(61(2,3)93)59(91)97-28-37(69-53(85)47-40(79)22-31-20-33(95-10)12-14-35(31)67-47)57(89)75-49(39(78)16-18-65-75)55(87)63-24-43(81)71(6)26-45(83)73(8)52(62(4,5)94)60(92)98-29-38(58(76)90)70-54(86)48-41(80)23-32-21-34(96-11)13-15-36(32)68-48/h12-15,18-23,37-39,42,49-52,78-80,93-94H,16-17,24-29H2,1-11H3,(H,63,87)(H,64,88)(H,69,85)(H,70,86)/t37-,38-,39+,42+,49+,50+,51-,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HIWMCVYLBVFQQN-VBOHDVKSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA021048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17287387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16130667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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