Showing NP-Card for BBM-928 C (NP0022179)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:24:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | BBM-928 C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Luzopeptin C is also known as BBM-928 C. BBM-928 C is found in Actinomadura. BBM-928 C was first documented in 1980 (PMID: 7451357). Based on a literature review very few articles have been published on Luzopeptin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022179 (BBM-928 C)
Mrv1652307042108043D
170176 0 0 0 0 999 V2000
15.2341 1.8112 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 1.7490 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9049 1.4872 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 1.2649 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 0.9995 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2587 0.9581 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0141 0.6302 -1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 0.4980 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 0.0412 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.0005 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.2840 -0.4032 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7571 -0.6126 0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0742 -1.9920 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0452 -2.7177 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -4.0400 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -4.5483 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -4.8253 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1054 -6.2806 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9709 -7.0808 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -6.5052 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -6.9453 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7571 0.9582 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2433 2.4432 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 1.2610 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1024 2.3118 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 3.2467 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7761 5.1202 0.8162 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0130 4.6823 2.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6581 1.7817 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.2160 2.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 1.3342 1.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.2708 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 0.0271 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 0.7035 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 0.5765 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5889 1.0481 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.1792 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9050 1.4466 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0631 2.3135 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3593 1.2770 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 0.8273 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 -0.3122 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -0.9993 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8763 -4.4680 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -7.7041 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6095 -7.5834 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022179 (BBM-928 C)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
15.2341 1.8112 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 1.7490 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9049 1.4872 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 1.2649 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 0.9995 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2587 0.9581 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0141 0.6302 -1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 0.4980 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 0.0412 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.0005 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.2840 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.6126 0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0742 -1.9920 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 -2.7177 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -4.0400 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -4.5483 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -4.8253 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1054 -6.2806 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9709 -7.0808 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -6.5052 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -6.9453 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0734 -4.8400 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
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94169 1 0
96170 1 0
M END
3D SDF for NP0022179 (BBM-928 C)
Mrv1652307042108043D
170176 0 0 0 0 999 V2000
15.2341 1.8112 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 1.7490 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9049 1.4872 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 1.2649 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 0.9995 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2587 0.9581 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0141 0.6302 -1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 0.4980 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 0.0412 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.0005 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.2840 -0.4032 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7571 -0.6126 0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0742 -1.9920 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.8331 -4.0400 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -4.5483 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -4.8253 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8580 2.5364 4.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6581 1.7817 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.2160 2.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 1.3342 1.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.2708 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 0.0271 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 0.7035 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 0.5765 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5889 1.0481 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.1792 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9050 1.4466 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0631 2.3135 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9242 2.2986 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5885 0.7720 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3593 1.2770 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 0.8273 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2009 -3.1647 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -6.9186 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 -6.6745 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -6.7016 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3349 6.9631 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 5.7867 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 3.1567 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 4.7867 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 6.3486 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 5.3004 -3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 6.5795 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 5.1234 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 3.4348 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 4.3308 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 3.3592 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 1.7710 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 4.5804 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 3.5462 4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 2.0204 5.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 1.6993 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.7803 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8485 1.2201 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 1.6406 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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5101 1 0 0 0 0
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20110 1 0 0 0 0
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21113 1 0 0 0 0
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31122 1 0 0 0 0
31123 1 0 0 0 0
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86166 1 0 0 0 0
87167 1 0 0 0 0
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94169 1 0 0 0 0
96170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022179
> <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])(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)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/C60H74N14O22/c1-59(2,91)49-57(89)95-27-35(67-51(83)45-39(77)21-29-19-31(93-9)11-13-33(29)65-45)55(87)73-47(37(75)15-17-63-73)53(85)62-24-42(80)70(6)26-44(82)72(8)50(60(3,4)92)58(90)96-28-36(68-52(84)46-40(78)22-30-20-32(94-10)12-14-34(30)66-46)56(88)74-48(38(76)16-18-64-74)54(86)61-23-41(79)69(5)25-43(81)71(49)7/h11-14,17-22,35-38,47-50,75-78,91-92H,15-16,23-28H2,1-10H3,(H,61,86)(H,62,85)(H,67,83)(H,68,84)/t35-,36-,37+,38+,47+,48+,49-,50-/m1/s1
> <INCHI_KEY>
KEKNHSVGJZJNFK-FKRLCPBESA-N
> <FORMULA>
C60H74N14O22
> <MOLECULAR_WEIGHT>
1343.328
> <EXACT_MASS>
1342.510210079
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
135.14958866090947
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-(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-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-5.438267939333333
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.373062816116727
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771258296955775
> <JCHEM_PKA_STRONGEST_BASIC>
-5.768431250864814
> <JCHEM_POLAR_SURFACE_AREA>
481.2000000000001
> <JCHEM_REFRACTIVITY>
325.564
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-(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-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022179 (BBM-928 C)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
15.2341 1.8112 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 1.7490 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9049 1.4872 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 1.2649 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 0.9995 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2587 0.9581 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0141 0.6302 -1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 0.4980 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 0.0412 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.0005 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.2840 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.6126 0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0742 -1.9920 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 -2.7177 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -4.0400 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -4.5483 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -4.8253 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1054 -6.2806 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9709 -7.0808 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -6.5052 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -6.9453 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -4.5086 -0.7685 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -4.8400 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -3.8830 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -3.0362 -0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -4.1072 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -4.9164 1.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 -6.3754 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -4.4837 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 -5.3221 1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -3.2416 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -2.0009 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -1.2836 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -0.1696 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -1.9453 -0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6898 -1.6906 -1.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3992 -1.5526 -2.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -2.9319 -2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 -3.4867 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 -3.0581 -0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 -1.9102 0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 -1.0798 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -1.6533 2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2664 0.3032 1.1485 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6759 0.1949 0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7571 0.9582 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 1.8744 2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1209 0.5857 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1763 -0.5784 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3347 -1.0943 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4318 -2.2935 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5998 -2.8621 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7966 -2.2203 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9991 -2.8020 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1967 -2.1316 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7489 -1.0298 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5276 -0.4447 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4962 0.7347 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2201 1.2567 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2433 2.4432 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 1.2610 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 2.3118 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 3.2467 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 3.0352 1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 4.6546 0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7761 5.1202 0.8162 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8762 4.5707 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 6.6554 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 4.6823 2.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 4.9566 -0.7957 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 5.9662 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 4.3491 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 3.8978 -2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 4.1869 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 4.8582 -1.5441 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 5.7762 -2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 4.6357 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 4.7754 -2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 4.2678 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 3.9730 -0.3661 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 3.1300 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 2.8817 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 2.6270 1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8710 2.6339 3.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6107 3.7897 3.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 2.5364 4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 1.7817 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.2160 2.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 1.3342 1.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.2708 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 0.0271 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 0.7035 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 0.5765 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5889 1.0481 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.1792 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9050 1.4466 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0631 2.3135 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9242 2.2986 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5885 0.7720 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3593 1.2770 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 0.8273 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 -0.3122 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -0.9993 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -2.4528 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 -1.7684 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -4.4680 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -7.7041 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -6.5076 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -7.8564 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -7.5834 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2939 -6.2817 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6868 -5.9739 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 -6.7403 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 -4.6008 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -4.2636 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.1132 1.6406 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022179 (BBM-928 C)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 15.234 1.811 -1.248 0.00 0.00 C+0 HETATM 2 O UNK 0 14.165 1.749 -0.315 0.00 0.00 O+0 HETATM 3 C UNK 0 12.905 1.487 -0.768 0.00 0.00 C+0 HETATM 4 C UNK 0 12.564 1.265 -2.058 0.00 0.00 C+0 HETATM 5 C UNK 0 11.271 1.000 -2.440 0.00 0.00 C+0 HETATM 6 C UNK 0 10.259 0.958 -1.431 0.00 0.00 C+0 HETATM 7 N UNK 0 9.014 0.630 -1.823 0.00 0.00 N+0 HETATM 8 C UNK 0 8.023 0.498 -0.880 0.00 0.00 C+0 HETATM 9 C UNK 0 6.666 0.041 -1.327 0.00 0.00 C+0 HETATM 10 O UNK 0 6.538 0.001 -2.562 0.00 0.00 O+0 HETATM 11 N UNK 0 5.718 -0.284 -0.403 0.00 0.00 N+0 HETATM 12 C UNK 0 4.757 -0.613 0.501 0.00 0.00 C+0 HETATM 13 C UNK 0 4.074 -1.992 0.080 0.00 0.00 C+0 HETATM 14 O UNK 0 5.045 -2.718 -0.607 0.00 0.00 O+0 HETATM 15 C UNK 0 4.833 -4.040 -1.035 0.00 0.00 C+0 HETATM 16 O UNK 0 5.495 -4.548 -1.960 0.00 0.00 O+0 HETATM 17 C UNK 0 3.783 -4.825 -0.342 0.00 0.00 C+0 HETATM 18 C UNK 0 4.105 -6.281 -0.237 0.00 0.00 C+0 HETATM 19 C UNK 0 3.971 -7.081 -1.504 0.00 0.00 C+0 HETATM 20 C UNK 0 5.525 -6.505 0.284 0.00 0.00 C+0 HETATM 21 O UNK 0 3.293 -6.945 0.710 0.00 0.00 O+0 HETATM 22 N UNK 0 2.446 -4.509 -0.769 0.00 0.00 N+0 HETATM 23 C UNK 0 2.073 -4.840 -2.143 0.00 0.00 C+0 HETATM 24 C UNK 0 1.480 -3.883 0.046 0.00 0.00 C+0 HETATM 25 O UNK 0 0.720 -3.036 -0.510 0.00 0.00 O+0 HETATM 26 C UNK 0 1.250 -4.107 1.490 0.00 0.00 C+0 HETATM 27 N UNK 0 0.057 -4.916 1.591 0.00 0.00 N+0 HETATM 28 C UNK 0 0.282 -6.375 1.549 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.270 -4.484 1.725 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.171 -5.322 1.302 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.809 -3.242 2.269 0.00 0.00 C+0 HETATM 32 N UNK 0 -1.238 -2.001 1.829 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.702 -1.284 0.647 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.193 -0.170 0.455 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.709 -1.945 -0.173 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.690 -1.691 -1.639 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.399 -1.553 -2.161 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.347 -2.932 -2.270 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.418 -3.487 -1.411 0.00 0.00 C+0 HETATM 40 N UNK 0 -4.776 -3.058 -0.256 0.00 0.00 N+0 HETATM 41 N UNK 0 -4.075 -1.910 0.298 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.774 -1.080 1.137 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.129 -1.653 2.275 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.266 0.303 1.149 0.00 0.00 C+0 HETATM 45 N UNK 0 -6.676 0.195 0.765 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.757 0.958 1.235 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.607 1.874 2.026 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.121 0.586 0.718 0.00 0.00 C+0 HETATM 49 N UNK 0 -9.176 -0.578 0.019 0.00 0.00 N+0 HETATM 50 C UNK 0 -10.335 -1.094 -0.359 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.432 -2.293 -1.040 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.600 -2.862 -1.415 0.00 0.00 C+0 HETATM 53 C UNK 0 -12.797 -2.220 -1.109 0.00 0.00 C+0 HETATM 54 O UNK 0 -13.999 -2.802 -1.502 0.00 0.00 O+0 HETATM 55 C UNK 0 -15.197 -2.132 -1.187 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.749 -1.030 -0.433 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.528 -0.445 -0.048 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.496 0.735 0.652 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.220 1.257 1.047 0.00 0.00 C+0 HETATM 60 O UNK 0 -10.243 2.443 1.752 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.609 1.261 0.163 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.102 2.312 0.874 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.192 3.247 0.967 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.037 3.035 1.466 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.398 4.655 0.508 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.776 5.120 0.816 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.876 4.571 -0.002 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.845 6.655 0.940 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.013 4.682 2.149 0.00 0.00 O+0 HETATM 70 N UNK 0 -2.880 4.957 -0.796 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.584 5.966 -1.596 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.723 4.349 -1.347 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.834 3.898 -2.527 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.405 4.187 -0.691 0.00 0.00 C+0 HETATM 75 N UNK 0 0.576 4.858 -1.544 0.00 0.00 N+0 HETATM 76 C UNK 0 0.100 5.776 -2.550 0.00 0.00 C+0 HETATM 77 C UNK 0 1.977 4.636 -1.416 0.00 0.00 C+0 HETATM 78 O UNK 0 2.641 4.775 -2.478 0.00 0.00 O+0 HETATM 79 C UNK 0 2.620 4.268 -0.138 0.00 0.00 C+0 HETATM 80 N UNK 0 4.014 3.973 -0.366 0.00 0.00 N+0 HETATM 81 C UNK 0 4.733 3.130 0.581 0.00 0.00 C+0 HETATM 82 O UNK 0 5.923 2.882 0.296 0.00 0.00 O+0 HETATM 83 C UNK 0 4.094 2.627 1.772 0.00 0.00 C+0 HETATM 84 C UNK 0 4.871 2.634 3.053 0.00 0.00 C+0 HETATM 85 O UNK 0 5.611 3.790 3.239 0.00 0.00 O+0 HETATM 86 C UNK 0 3.858 2.536 4.175 0.00 0.00 C+0 HETATM 87 C UNK 0 2.658 1.782 3.857 0.00 0.00 C+0 HETATM 88 N UNK 0 2.436 1.216 2.738 0.00 0.00 N+0 HETATM 89 N UNK 0 3.450 1.334 1.710 0.00 0.00 N+0 HETATM 90 C UNK 0 3.649 0.271 0.816 0.00 0.00 C+0 HETATM 91 O UNK 0 2.568 0.027 0.086 0.00 0.00 O+0 HETATM 92 C UNK 0 8.329 0.704 0.414 0.00 0.00 C+0 HETATM 93 O UNK 0 7.347 0.577 1.435 0.00 0.00 O+0 HETATM 94 C UNK 0 9.589 1.048 0.835 0.00 0.00 C+0 HETATM 95 C UNK 0 10.602 1.179 -0.149 0.00 0.00 C+0 HETATM 96 C UNK 0 11.905 1.447 0.209 0.00 0.00 C+0 HETATM 97 H UNK 0 16.063 2.313 -0.695 0.00 0.00 H+0 HETATM 98 H UNK 0 14.924 2.299 -2.162 0.00 0.00 H+0 HETATM 99 H UNK 0 15.588 0.772 -1.504 0.00 0.00 H+0 HETATM 100 H UNK 0 13.359 1.277 -2.819 0.00 0.00 H+0 HETATM 101 H UNK 0 10.997 0.827 -3.435 0.00 0.00 H+0 HETATM 102 H UNK 0 4.772 -0.312 -1.392 0.00 0.00 H+0 HETATM 103 H UNK 0 5.285 -0.999 1.448 0.00 0.00 H+0 HETATM 104 H UNK 0 3.700 -2.453 0.985 0.00 0.00 H+0 HETATM 105 H UNK 0 3.260 -1.768 -0.617 0.00 0.00 H+0 HETATM 106 H UNK 0 3.876 -4.468 0.752 0.00 0.00 H+0 HETATM 107 H UNK 0 3.047 -7.704 -1.517 0.00 0.00 H+0 HETATM 108 H UNK 0 4.117 -6.508 -2.433 0.00 0.00 H+0 HETATM 109 H UNK 0 4.804 -7.856 -1.533 0.00 0.00 H+0 HETATM 110 H UNK 0 5.609 -7.583 0.486 0.00 0.00 H+0 HETATM 111 H UNK 0 6.294 -6.282 -0.491 0.00 0.00 H+0 HETATM 112 H UNK 0 5.687 -5.974 1.240 0.00 0.00 H+0 HETATM 113 H UNK 0 3.657 -6.740 1.618 0.00 0.00 H+0 HETATM 114 H UNK 0 2.893 -4.601 -2.844 0.00 0.00 H+0 HETATM 115 H UNK 0 1.165 -4.264 -2.445 0.00 0.00 H+0 HETATM 116 H UNK 0 1.798 -5.893 -2.282 0.00 0.00 H+0 HETATM 117 H UNK 0 2.104 -4.726 1.903 0.00 0.00 H+0 HETATM 118 H UNK 0 1.201 -3.165 2.087 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.640 -6.919 1.843 0.00 0.00 H+0 HETATM 120 H UNK 0 1.061 -6.675 2.253 0.00 0.00 H+0 HETATM 121 H UNK 0 0.549 -6.702 0.527 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.949 -3.226 2.150 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.727 -3.220 3.411 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.439 -1.539 2.367 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.393 -3.062 -0.112 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.329 -0.860 -1.930 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.125 -2.450 -2.438 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.539 -3.698 -2.337 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.720 -2.701 -3.296 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.967 -4.371 -1.805 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.203 0.757 2.181 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.892 -0.541 0.045 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.508 -2.802 -1.295 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.612 -3.809 -1.934 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.207 -1.805 -0.145 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.239 -1.241 -1.877 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.089 -2.769 -1.404 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.661 -0.501 -0.154 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.367 1.283 0.926 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.478 2.932 2.060 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.316 1.511 -0.655 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.838 0.614 -0.346 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.748 5.351 1.176 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.602 3.951 0.602 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.581 3.862 -0.808 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.569 5.383 -0.391 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.488 6.933 1.837 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.357 7.111 0.094 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.851 7.077 1.185 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.318 4.061 2.443 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.171 6.052 -2.640 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.335 6.963 -1.132 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.638 5.787 -1.732 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.085 3.157 -0.539 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.337 4.787 0.274 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.798 6.349 -2.194 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.188 5.300 -3.501 0.00 0.00 H+0 HETATM 158 H UNK 0 0.850 6.580 -2.768 0.00 0.00 H+0 HETATM 159 H UNK 0 2.556 5.123 0.543 0.00 0.00 H+0 HETATM 160 H UNK 0 2.067 3.435 0.342 0.00 0.00 H+0 HETATM 161 H UNK 0 4.540 4.331 -1.194 0.00 0.00 H+0 HETATM 162 H UNK 0 3.212 3.359 2.018 0.00 0.00 H+0 HETATM 163 H UNK 0 5.584 1.771 3.106 0.00 0.00 H+0 HETATM 164 H UNK 0 5.306 4.580 2.760 0.00 0.00 H+0 HETATM 165 H UNK 0 3.575 3.546 4.586 0.00 0.00 H+0 HETATM 166 H UNK 0 4.383 2.020 5.026 0.00 0.00 H+0 HETATM 167 H UNK 0 1.888 1.699 4.648 0.00 0.00 H+0 HETATM 168 H UNK 0 7.642 0.780 2.370 0.00 0.00 H+0 HETATM 169 H UNK 0 9.848 1.220 1.859 0.00 0.00 H+0 HETATM 170 H UNK 0 12.113 1.641 1.243 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 CONECT 3 2 4 96 CONECT 4 3 5 100 CONECT 5 4 6 101 CONECT 6 5 7 95 CONECT 7 6 8 CONECT 8 7 9 92 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 102 CONECT 12 11 13 90 103 CONECT 13 12 14 104 105 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 106 CONECT 18 17 19 20 21 CONECT 19 18 107 108 109 CONECT 20 18 110 111 112 CONECT 21 18 113 CONECT 22 17 23 24 CONECT 23 22 114 115 116 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 117 118 CONECT 27 26 28 29 CONECT 28 27 119 120 121 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 122 123 CONECT 32 31 33 124 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 41 125 CONECT 36 35 37 38 126 CONECT 37 36 127 CONECT 38 36 39 128 129 CONECT 39 38 40 130 CONECT 40 39 41 CONECT 41 40 42 35 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 61 131 CONECT 45 44 46 132 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 59 CONECT 49 48 50 CONECT 50 49 51 57 CONECT 51 50 52 133 CONECT 52 51 53 134 CONECT 53 52 54 56 CONECT 54 53 55 CONECT 55 54 135 136 137 CONECT 56 53 57 138 CONECT 57 56 58 50 CONECT 58 57 59 139 CONECT 59 58 60 48 CONECT 60 59 140 CONECT 61 44 62 141 142 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 143 CONECT 66 65 67 68 69 CONECT 67 66 144 145 146 CONECT 68 66 147 148 149 CONECT 69 66 150 CONECT 70 65 71 72 CONECT 71 70 151 152 153 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 154 155 CONECT 75 74 76 77 CONECT 76 75 156 157 158 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 80 159 160 CONECT 80 79 81 161 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 89 162 CONECT 84 83 85 86 163 CONECT 85 84 164 CONECT 86 84 87 165 166 CONECT 87 86 88 167 CONECT 88 87 89 CONECT 89 88 90 83 CONECT 90 89 91 12 CONECT 91 90 CONECT 92 8 93 94 CONECT 93 92 168 CONECT 94 92 95 169 CONECT 95 94 96 6 CONECT 96 95 3 170 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 4 CONECT 101 5 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 17 CONECT 107 19 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 23 CONECT 115 23 CONECT 116 23 CONECT 117 26 CONECT 118 26 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 44 CONECT 132 45 CONECT 133 51 CONECT 134 52 CONECT 135 55 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 58 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 65 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 CONECT 150 69 CONECT 151 71 CONECT 152 71 CONECT 153 71 CONECT 154 74 CONECT 155 74 CONECT 156 76 CONECT 157 76 CONECT 158 76 CONECT 159 79 CONECT 160 79 CONECT 161 80 CONECT 162 83 CONECT 163 84 CONECT 164 85 CONECT 165 86 CONECT 166 86 CONECT 167 87 CONECT 168 93 CONECT 169 94 CONECT 170 96 MASTER 0 0 0 0 0 0 0 0 170 0 352 0 END SMILES for NP0022179 (BBM-928 C)[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])(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)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 NP0022179 (BBM-928 C)InChI=1S/C60H74N14O22/c1-59(2,91)49-57(89)95-27-35(67-51(83)45-39(77)21-29-19-31(93-9)11-13-33(29)65-45)55(87)73-47(37(75)15-17-63-73)53(85)62-24-42(80)70(6)26-44(82)72(8)50(60(3,4)92)58(90)96-28-36(68-52(84)46-40(78)22-30-20-32(94-10)12-14-34(30)66-46)56(88)74-48(38(76)16-18-64-74)54(86)61-23-41(79)69(5)25-43(81)71(49)7/h11-14,17-22,35-38,47-50,75-78,91-92H,15-16,23-28H2,1-10H3,(H,61,86)(H,62,85)(H,67,83)(H,68,84)/t35-,36-,37+,38+,47+,48+,49-,50-/m1/s1 3D Structure for NP0022179 (BBM-928 C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H74N14O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1343.3280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1342.51021 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-(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-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-(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-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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](O)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)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H74N14O22/c1-59(2,91)49-57(89)95-27-35(67-51(83)45-39(77)21-29-19-31(93-9)11-13-33(29)65-45)55(87)73-47(37(75)15-17-63-73)53(85)62-24-42(80)70(6)26-44(82)72(8)50(60(3,4)92)58(90)96-28-36(68-52(84)46-40(78)22-30-20-32(94-10)12-14-34(30)66-46)56(88)74-48(38(76)16-18-64-74)54(86)61-23-41(79)69(5)25-43(81)71(49)7/h11-14,17-22,35-38,47-50,75-78,91-92H,15-16,23-28H2,1-10H3,(H,61,86)(H,62,85)(H,67,83)(H,68,84)/t35-,36-,37+,38+,47+,48+,49-,50-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEKNHSVGJZJNFK-FKRLCPBESA-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 | NPA021047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00028497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17286966 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16130190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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