Showing NP-Card for GE37468 A (NP0023029)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:09:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GE37468 A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GE37468 A is found in Streptomyces sp. ATCC 55365. GE37468 A was first documented in 1995 (PMID: 8557573). Based on a literature review very few articles have been published on ge37468a. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023029 (GE37468 A)
Mrv1652307042108133D
142152 0 0 0 0 999 V2000
16.7817 2.8465 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9385 2.9155 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5690 2.4851 0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8978 1.9118 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5640 1.7483 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5468 1.4625 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2273 0.9414 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4791 1.4002 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2355 1.7605 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9923 2.2979 2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8581 1.4765 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 1.8174 3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8958 1.2290 3.3300 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 0.6027 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6416 -0.0821 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 -0.4887 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 -1.1212 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 -1.3561 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -0.9301 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -0.2986 1.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -1.0831 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.5931 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -1.4689 3.7505 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -0.7905 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 -0.6948 1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7768 -0.0069 1.6252 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 0.9200 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 0.5337 0.9502 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 1.9492 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7561 2.2215 -1.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2990 1.7334 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0009 2.6247 -0.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7621 4.0538 -1.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4296 5.0143 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 5.5636 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3668 6.4568 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6693 6.8467 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2752 7.7573 2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3509 6.3222 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 5.4232 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4301 2.3782 -0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 1.7844 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1914 2.4833 0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0052 0.5137 1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4106 0.6050 2.5063 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1662 -1.2212 2.6843 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 -1.5454 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 -0.3747 0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2747 -2.6954 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2432 -1.3033 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0823 -4.6316 3.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4913 -2.0764 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 -1.8886 -2.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 -2.6803 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 -2.7620 -3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 0.8728 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4512 3.4993 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6322 3.9009 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6173 3.6074 2.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8138 3.2360 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5688 2.4537 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0736 2.6334 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 0.5667 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9803 0.9383 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5816 0.9443 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1036 2.3288 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7569 -0.3061 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8826 -1.4372 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 -1.9752 3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 -1.5944 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 2.8618 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 3.1463 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 3.2339 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 1.5175 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 2.7527 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 1.4504 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 0.2727 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -0.4543 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5372 2.5973 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3642 6.6496 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3071 5.0505 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 2.6849 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9749 -0.0481 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 0.9732 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 1.0648 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 -2.8194 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -3.8605 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3993 -2.1473 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2411 -0.5797 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6597 -0.2878 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1145 -2.2569 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0828 -4.4941 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6599 -4.8203 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9755 -4.6165 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -5.0534 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -2.5933 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4036 -3.1275 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7083 -4.7694 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -4.1991 -3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -5.4798 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -2.3669 -4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 -2.0838 -3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -3.8004 -4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 2.8840 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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M END
3D MOL for NP0023029 (GE37468 A)
RDKit 3D
142152 0 0 0 0 0 0 0 0999 V2000
16.7817 2.8465 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9385 2.9155 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5690 2.4851 0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8978 1.9118 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5640 1.7483 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5468 1.4625 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2273 0.9414 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4791 1.4002 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2355 1.7605 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9923 2.2979 2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8581 1.4765 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 1.8174 3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8958 1.2290 3.3300 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 0.6027 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6416 -0.0821 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 -0.4887 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 -1.1212 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 -1.3561 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -0.9301 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -0.2986 1.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -1.0831 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.5931 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -1.4689 3.7505 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -0.7905 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7768 -0.0069 1.6252 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 0.9200 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 0.5337 0.9502 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023029 (GE37468 A)
Mrv1652307042108133D
142152 0 0 0 0 999 V2000
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53122 1 0 0 0 0
57123 1 6 0 0 0
58124 1 0 0 0 0
58125 1 0 0 0 0
60126 1 0 0 0 0
61127 1 0 0 0 0
62128 1 0 0 0 0
63129 1 0 0 0 0
64130 1 0 0 0 0
65131 1 0 0 0 0
69132 1 0 0 0 0
73133 1 1 0 0 0
74134 1 0 0 0 0
74135 1 0 0 0 0
76136 1 0 0 0 0
76137 1 0 0 0 0
78138 1 0 0 0 0
86139 1 0 0 0 0
86140 1 0 0 0 0
86141 1 0 0 0 0
90142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023029
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=N[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N4[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]4([H])C4=NC(=C([H])S4)C4=NC(=C([H])S4)C2=N1)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])S3)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84)/t25-,34-,35-,36+,40-,43-,46+/m0/s1
> <INCHI_KEY>
AABZZWPMCAZHFC-UHFFFAOYSA-N
> <FORMULA>
C59H52N14O12S5
> <MOLECULAR_WEIGHT>
1309.45
> <EXACT_MASS>
1308.24926904
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
133.319676460677
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(6R,7S,9S,12R,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
4.28
> <JCHEM_LOGP>
4.286663340333332
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.492507964785636
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2890331463827507
> <JCHEM_PKA_STRONGEST_BASIC>
1.1280582106491328
> <JCHEM_POLAR_SURFACE_AREA>
389.4999999999999
> <JCHEM_REFRACTIVITY>
358.934
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(6R,7S,9S,12R,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023029 (GE37468 A)
RDKit 3D
142152 0 0 0 0 0 0 0 0999 V2000
16.7817 2.8465 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9385 2.9155 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5690 2.4851 0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8978 1.9118 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5640 1.7483 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5468 1.4625 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2273 0.9414 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4791 1.4002 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2355 1.7605 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9923 2.2979 2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8581 1.4765 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 1.8174 3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8958 1.2290 3.3300 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 0.6027 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6416 -0.0821 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 -0.4887 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2029 -1.0831 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.5931 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -1.4689 3.7505 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -0.7905 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 -0.6948 1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8916 -3.4258 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6476 -2.7620 -3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 0.8728 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4512 3.4993 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6322 3.9009 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6173 3.6074 2.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8138 3.2360 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5688 2.4537 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0736 2.6334 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 0.5667 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9803 0.9383 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5816 0.9443 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1036 2.3288 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7569 -0.3061 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8826 -1.4372 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 -1.9752 3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1370 1.5175 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 2.7527 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0168 0.2727 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3300 -3.8004 -4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 2.8840 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
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11 12 2 0
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13 14 1 0
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72 68 1 0
85 81 2 0
83 18 1 0
1 91 1 0
1 92 1 0
3 93 1 0
7 94 1 0
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22100 1 0
27101 1 0
31102 1 1
32103 1 6
33104 1 0
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40111 1 1
41112 1 0
41113 1 0
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52120 1 1
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57123 1 6
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73133 1 1
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76136 1 0
76137 1 0
78138 1 0
86139 1 0
86140 1 0
86141 1 0
90142 1 0
M END
PDB for NP0023029 (GE37468 A)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 16.782 2.846 -0.646 0.00 0.00 C+0 HETATM 2 C UNK 0 15.938 2.916 0.337 0.00 0.00 C+0 HETATM 3 N UNK 0 14.569 2.485 0.332 0.00 0.00 N+0 HETATM 4 C UNK 0 13.898 1.912 -0.741 0.00 0.00 C+0 HETATM 5 O UNK 0 14.564 1.748 -1.855 0.00 0.00 O+0 HETATM 6 C UNK 0 12.547 1.462 -0.799 0.00 0.00 C+0 HETATM 7 C UNK 0 12.227 0.941 -2.049 0.00 0.00 C+0 HETATM 8 N UNK 0 11.479 1.400 0.073 0.00 0.00 N+0 HETATM 9 C UNK 0 11.236 1.761 1.390 0.00 0.00 C+0 HETATM 10 O UNK 0 11.992 2.298 2.216 0.00 0.00 O+0 HETATM 11 C UNK 0 9.858 1.476 1.960 0.00 0.00 C+0 HETATM 12 C UNK 0 9.522 1.817 3.238 0.00 0.00 C+0 HETATM 13 S UNK 0 7.896 1.229 3.330 0.00 0.00 S+0 HETATM 14 C UNK 0 7.774 0.603 1.752 0.00 0.00 C+0 HETATM 15 C UNK 0 6.642 -0.082 1.085 0.00 0.00 C+0 HETATM 16 C UNK 0 6.819 -0.489 -0.218 0.00 0.00 C+0 HETATM 17 C UNK 0 5.759 -1.121 -0.817 0.00 0.00 C+0 HETATM 18 C UNK 0 4.532 -1.356 -0.147 0.00 0.00 C+0 HETATM 19 C UNK 0 4.414 -0.930 1.142 0.00 0.00 C+0 HETATM 20 N UNK 0 5.496 -0.299 1.714 0.00 0.00 N+0 HETATM 21 C UNK 0 3.203 -1.083 2.004 0.00 0.00 C+0 HETATM 22 C UNK 0 3.248 -1.593 3.289 0.00 0.00 C+0 HETATM 23 S UNK 0 1.593 -1.469 3.751 0.00 0.00 S+0 HETATM 24 C UNK 0 0.969 -0.791 2.311 0.00 0.00 C+0 HETATM 25 N UNK 0 2.033 -0.695 1.562 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.407 -0.353 1.892 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.558 -0.848 2.473 0.00 0.00 C+0 HETATM 28 S UNK 0 -2.777 -0.007 1.625 0.00 0.00 S+0 HETATM 29 C UNK 0 -1.759 0.920 0.589 0.00 0.00 C+0 HETATM 30 N UNK 0 -0.572 0.534 0.950 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.023 1.949 -0.488 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.756 2.221 -1.213 0.00 0.00 C+0 HETATM 33 C UNK 0 0.456 2.392 -0.356 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.659 1.082 -2.181 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.078 0.600 -2.369 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.500 0.709 -3.692 0.00 0.00 O+0 HETATM 37 N UNK 0 -2.911 1.439 -1.493 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.299 1.733 -1.554 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.977 1.206 -2.470 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.001 2.625 -0.603 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.762 4.054 -1.126 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.430 5.014 -0.223 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.782 5.564 0.877 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.367 6.457 1.731 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.669 6.847 1.507 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.275 7.757 2.372 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.351 6.322 0.421 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.736 5.423 -0.424 0.00 0.00 C+0 HETATM 49 N UNK 0 -6.430 2.378 -0.603 0.00 0.00 N+0 HETATM 50 C UNK 0 -7.185 1.784 0.428 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.191 2.483 0.848 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.005 0.514 1.086 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.411 0.605 2.506 0.00 0.00 C+0 HETATM 54 S UNK 0 -6.166 -1.221 2.684 0.00 0.00 S+0 HETATM 55 C UNK 0 -6.103 -1.545 0.877 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.151 -0.375 0.388 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.992 -2.803 0.129 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.820 -2.843 -1.097 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.275 -2.695 -0.989 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.885 -1.460 -1.085 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.243 -1.303 -0.994 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.049 -2.400 -0.800 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.455 -3.640 -0.703 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.089 -3.808 -0.793 0.00 0.00 C+0 HETATM 65 N UNK 0 -6.182 -3.966 0.976 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.414 -4.311 2.100 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.082 -4.632 3.141 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.924 -4.322 2.140 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.183 -4.707 3.243 0.00 0.00 C+0 HETATM 70 S UNK 0 -1.585 -4.512 2.678 0.00 0.00 S+0 HETATM 71 C UNK 0 -1.947 -3.957 1.089 0.00 0.00 C+0 HETATM 72 N UNK 0 -3.258 -3.956 1.090 0.00 0.00 N+0 HETATM 73 C UNK 0 -1.117 -3.543 -0.097 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.049 -3.348 -1.258 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.801 -4.567 -1.604 0.00 0.00 C+0 HETATM 76 N UNK 0 -3.703 -4.515 -2.703 0.00 0.00 N+0 HETATM 77 O UNK 0 -2.704 -5.656 -0.996 0.00 0.00 O+0 HETATM 78 N UNK 0 -0.120 -4.582 -0.327 0.00 0.00 N+0 HETATM 79 C UNK 0 0.900 -4.478 -1.309 0.00 0.00 C+0 HETATM 80 O UNK 0 1.000 -5.394 -2.221 0.00 0.00 O+0 HETATM 81 C UNK 0 1.892 -3.426 -1.427 0.00 0.00 C+0 HETATM 82 N UNK 0 2.700 -3.011 -0.408 0.00 0.00 N+0 HETATM 83 C UNK 0 3.491 -2.076 -0.893 0.00 0.00 C+0 HETATM 84 O UNK 0 3.202 -1.889 -2.186 0.00 0.00 O+0 HETATM 85 C UNK 0 2.243 -2.680 -2.559 0.00 0.00 C+0 HETATM 86 C UNK 0 1.648 -2.762 -3.937 0.00 0.00 C+0 HETATM 87 N UNK 0 8.966 0.873 1.244 0.00 0.00 N+0 HETATM 88 C UNK 0 16.451 3.499 1.602 0.00 0.00 C+0 HETATM 89 O UNK 0 17.632 3.901 1.708 0.00 0.00 O+0 HETATM 90 O UNK 0 15.617 3.607 2.691 0.00 0.00 O+0 HETATM 91 H UNK 0 17.814 3.236 -0.449 0.00 0.00 H+0 HETATM 92 H UNK 0 16.569 2.454 -1.610 0.00 0.00 H+0 HETATM 93 H UNK 0 14.074 2.633 1.226 0.00 0.00 H+0 HETATM 94 H UNK 0 11.262 0.567 -2.250 0.00 0.00 H+0 HETATM 95 H UNK 0 12.980 0.938 -2.775 0.00 0.00 H+0 HETATM 96 H UNK 0 10.582 0.944 -0.405 0.00 0.00 H+0 HETATM 97 H UNK 0 10.104 2.329 4.025 0.00 0.00 H+0 HETATM 98 H UNK 0 7.757 -0.306 -0.724 0.00 0.00 H+0 HETATM 99 H UNK 0 5.883 -1.437 -1.829 0.00 0.00 H+0 HETATM 100 H UNK 0 4.099 -1.975 3.878 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.670 -1.594 3.281 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.394 2.862 0.027 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.944 3.146 -1.843 0.00 0.00 H+0 HETATM 104 H UNK 0 1.054 3.234 -0.814 0.00 0.00 H+0 HETATM 105 H UNK 0 1.137 1.518 -0.353 0.00 0.00 H+0 HETATM 106 H UNK 0 0.207 2.753 0.663 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.267 1.450 -3.161 0.00 0.00 H+0 HETATM 108 H UNK 0 0.017 0.273 -1.863 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.122 -0.454 -2.087 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.831 1.611 -3.923 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.537 2.597 0.400 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.310 4.072 -2.109 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.716 4.269 -1.326 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.761 5.245 1.038 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.837 6.873 2.587 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.785 7.490 3.188 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.364 6.650 0.275 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.307 5.051 -1.244 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.963 2.685 -1.481 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.975 -0.048 1.228 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.135 0.973 3.229 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.425 1.065 2.510 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.884 -2.819 -0.207 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.646 -3.861 -1.589 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.399 -2.147 -1.876 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.241 -0.580 -1.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.660 -0.288 -1.079 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.114 -2.257 -0.729 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.083 -4.494 -0.551 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.660 -4.820 -0.734 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.976 -4.617 0.731 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.543 -5.053 4.234 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.630 -2.593 0.163 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.722 -2.519 -1.037 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.404 -3.127 -2.149 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.708 -4.769 -2.658 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.330 -4.199 -3.626 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.125 -5.480 0.240 0.00 0.00 H+0 HETATM 139 H UNK 0 2.382 -2.367 -4.640 0.00 0.00 H+0 HETATM 140 H UNK 0 0.756 -2.084 -3.919 0.00 0.00 H+0 HETATM 141 H UNK 0 1.330 -3.800 -4.109 0.00 0.00 H+0 HETATM 142 H UNK 0 15.444 2.884 3.374 0.00 0.00 H+0 CONECT 1 2 91 92 CONECT 2 1 3 88 CONECT 3 2 4 93 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 94 95 CONECT 8 6 9 96 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 87 CONECT 12 11 13 97 CONECT 13 12 14 CONECT 14 13 15 87 CONECT 15 14 16 20 CONECT 16 15 17 98 CONECT 17 16 18 99 CONECT 18 17 19 83 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 22 25 CONECT 22 21 23 100 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 21 CONECT 26 24 27 30 CONECT 27 26 28 101 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 26 CONECT 31 29 32 37 102 CONECT 32 31 33 34 103 CONECT 33 32 104 105 106 CONECT 34 32 35 107 108 CONECT 35 34 36 37 109 CONECT 36 35 110 CONECT 37 35 38 31 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 49 111 CONECT 41 40 42 112 113 CONECT 42 41 43 48 CONECT 43 42 44 114 CONECT 44 43 45 115 CONECT 45 44 46 47 CONECT 46 45 116 CONECT 47 45 48 117 CONECT 48 47 42 118 CONECT 49 40 50 119 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 120 CONECT 53 52 54 121 122 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 52 CONECT 57 55 58 65 123 CONECT 58 57 59 124 125 CONECT 59 58 60 64 CONECT 60 59 61 126 CONECT 61 60 62 127 CONECT 62 61 63 128 CONECT 63 62 64 129 CONECT 64 63 59 130 CONECT 65 57 66 131 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 CONECT 69 68 70 132 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 68 CONECT 73 71 74 78 133 CONECT 74 73 75 134 135 CONECT 75 74 76 77 CONECT 76 75 136 137 CONECT 77 75 CONECT 78 73 79 138 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 CONECT 83 82 84 18 CONECT 84 83 85 CONECT 85 84 86 81 CONECT 86 85 139 140 141 CONECT 87 14 11 CONECT 88 2 89 90 CONECT 89 88 CONECT 90 88 142 CONECT 91 1 CONECT 92 1 CONECT 93 3 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 12 CONECT 98 16 CONECT 99 17 CONECT 100 22 CONECT 101 27 CONECT 102 31 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 43 CONECT 115 44 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 52 CONECT 121 53 CONECT 122 53 CONECT 123 57 CONECT 124 58 CONECT 125 58 CONECT 126 60 CONECT 127 61 CONECT 128 62 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 69 CONECT 133 73 CONECT 134 74 CONECT 135 74 CONECT 136 76 CONECT 137 76 CONECT 138 78 CONECT 139 86 CONECT 140 86 CONECT 141 86 CONECT 142 90 MASTER 0 0 0 0 0 0 0 0 142 0 304 0 END SMILES for NP0023029 (GE37468 A)[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=N[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N4[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]4([H])C4=NC(=C([H])S4)C4=NC(=C([H])S4)C2=N1)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])S3)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023029 (GE37468 A)InChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84)/t25-,34-,35-,36+,40-,43-,46+/m0/s1 3D Structure for NP0023029 (GE37468 A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H52N14O12S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1309.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1308.24927 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(6R,7S,9S,12R,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(6R,7S,9S,12R,15R,19S,26S)-19-benzyl-26-(carbamoylmethyl)-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33,35,37,39-dodecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CC(O)N2C1C1=NC(=CS1)C1=NC(=CS1)C1=C(C=CC(=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C1=NC(=C(C)O1)C(=O)NC(CC(N)=O)C1=NC(=CS1)C(=O)NC(CC1=CC=CC=C1)C1=NC(CS1)C(=O)NC(CC1=CC=C(O)C=C1)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AABZZWPMCAZHFC-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17293811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16137301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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