Showing NP-Card for WAP-8294Ax13 (NP0023899)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:55:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023899 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WAP-8294Ax13 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WAP-8294Ax13 is found in Lysobacter sp. Based on a literature review very few articles have been published on 3-[6,18-bis(3-aminopropyl)-24-benzyl-8,11,14,17,20,23,30,33,36,39-decahydroxy-34-[hydroxy(C-hydroxycarbonimidoyl)methyl]-12-[(C-hydroxycarbonimidoyl)methyl]-31,37-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,26-trioxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecaazacyclohentetraconta-7,10,13,16,19,22,29,32,35,38-decaen-15-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023899 (WAP-8294Ax13)
Mrv1652307042108213D
225228 0 0 0 0 999 V2000
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M END
3D MOL for NP0023899 (WAP-8294Ax13)
RDKit 3D
225228 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023899 (WAP-8294Ax13)
Mrv1652307042108213D
225228 0 0 0 0 999 V2000
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3119 1 0 0 0 0
4120 1 0 0 0 0
4121 1 0 0 0 0
5122 1 0 0 0 0
5123 1 0 0 0 0
6124 1 0 0 0 0
6125 1 0 0 0 0
7126 1 1 0 0 0
8127 1 0 0 0 0
8128 1 0 0 0 0
11129 1 0 0 0 0
12130 1 6 0 0 0
13131 1 0 0 0 0
13132 1 0 0 0 0
14133 1 0 0 0 0
17134 1 0 0 0 0
18135 1 1 0 0 0
19136 1 1 0 0 0
20137 1 0 0 0 0
22138 1 0 0 0 0
22139 1 0 0 0 0
26140 1 0 0 0 0
27141 1 6 0 0 0
28142 1 0 0 0 0
28143 1 0 0 0 0
29144 1 0 0 0 0
32145 1 0 0 0 0
33146 1 0 0 0 0
33147 1 0 0 0 0
34148 1 0 0 0 0
34149 1 0 0 0 0
38150 1 0 0 0 0
38151 1 0 0 0 0
38152 1 0 0 0 0
39153 1 1 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
42156 1 0 0 0 0
43157 1 0 0 0 0
44158 1 0 0 0 0
45159 1 0 0 0 0
46160 1 0 0 0 0
49161 1 0 0 0 0
50162 1 1 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
52165 1 6 0 0 0
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60176 1 0 0 0 0
60177 1 0 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
62180 1 0 0 0 0
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99209 1 0 0 0 0
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100211 1 0 0 0 0
100212 1 0 0 0 0
101213 1 0 0 0 0
101214 1 0 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
105217 1 0 0 0 0
106218 1 1 0 0 0
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108220 1 0 0 0 0
108221 1 0 0 0 0
108222 1 0 0 0 0
109223 1 0 0 0 0
109224 1 0 0 0 0
109225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023899
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)/t44-,47-,48-,49+,50-,51+,52-,53+,54-,55-,60+,61-,62+/m1/s1
> <INCHI_KEY>
AAAKRYIEEWIEMB-UHFFFAOYSA-N
> <FORMULA>
C74H113N17O21
> <MOLECULAR_WEIGHT>
1576.816
> <EXACT_MASS>
1575.829693727
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
165.6802678057535
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,12R,15R,18R,21R,24R,31S,34S,37R,41R)-6,18-bis(3-aminopropyl)-24-benzyl-34-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-31,37-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecaazacyclohentetracontan-15-yl]propanoic acid
> <JCHEM_LOGP>
-8.211141220108713
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.170948209758599
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4853343594353436
> <JCHEM_PKA_STRONGEST_BASIC>
9.886312735982266
> <JCHEM_POLAR_SURFACE_AREA>
609.92
> <JCHEM_REFRACTIVITY>
399.76250000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,12R,15R,18R,21R,24R,31S,34S,37R,41R)-6,18-bis(3-aminopropyl)-24-benzyl-34-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-31,37-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecaazacyclohentetracontan-15-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023899 (WAP-8294Ax13)
RDKit 3D
225228 0 0 0 0 0 0 0 0999 V2000
-9.1723 4.4466 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3014 6.7500 1.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 6.8798 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023899 (WAP-8294Ax13)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 -9.172 4.447 2.370 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.099 4.054 1.282 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.892 5.301 0.880 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.575 3.335 0.105 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.551 3.962 -0.746 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.226 4.235 -0.146 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.488 3.011 0.314 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.142 3.461 0.925 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.268 4.031 -0.108 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.240 3.340 -1.208 0.00 0.00 O+0 HETATM 11 N UNK 0 -3.486 5.177 -0.079 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.406 5.574 0.762 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.650 5.208 2.203 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.773 3.875 2.457 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.113 7.050 0.664 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.745 7.796 1.447 0.00 0.00 O+0 HETATM 17 N UNK 0 -1.165 7.577 -0.272 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.903 7.012 -1.544 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.680 7.829 -2.568 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.444 7.285 -3.853 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.268 9.260 -2.546 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.708 9.878 -3.716 0.00 0.00 N+0 HETATM 23 O UNK 0 -1.375 9.997 -1.543 0.00 0.00 O+0 HETATM 24 C UNK 0 0.507 6.843 -1.946 0.00 0.00 C+0 HETATM 25 O UNK 0 0.683 5.781 -2.692 0.00 0.00 O+0 HETATM 26 N UNK 0 1.642 7.577 -1.696 0.00 0.00 N+0 HETATM 27 C UNK 0 2.505 7.754 -0.569 0.00 0.00 C+0 HETATM 28 C UNK 0 2.719 9.188 -0.143 0.00 0.00 C+0 HETATM 29 O UNK 0 1.560 9.857 0.219 0.00 0.00 O+0 HETATM 30 C UNK 0 2.317 6.817 0.562 0.00 0.00 C+0 HETATM 31 O UNK 0 1.333 6.042 0.685 0.00 0.00 O+0 HETATM 32 N UNK 0 3.301 6.750 1.621 0.00 0.00 N+0 HETATM 33 C UNK 0 4.723 6.880 1.394 0.00 0.00 C+0 HETATM 34 C UNK 0 5.398 5.502 1.313 0.00 0.00 C+0 HETATM 35 C UNK 0 6.757 5.655 0.722 0.00 0.00 C+0 HETATM 36 O UNK 0 7.239 6.849 0.774 0.00 0.00 O+0 HETATM 37 N UNK 0 7.515 4.628 0.138 0.00 0.00 N+0 HETATM 38 C UNK 0 8.797 4.992 -0.464 0.00 0.00 C+0 HETATM 39 C UNK 0 7.043 3.225 0.117 0.00 0.00 C+0 HETATM 40 C UNK 0 7.923 2.374 0.961 0.00 0.00 C+0 HETATM 41 C UNK 0 7.901 2.915 2.373 0.00 0.00 C+0 HETATM 42 C UNK 0 6.942 2.495 3.285 0.00 0.00 C+0 HETATM 43 C UNK 0 6.924 2.978 4.574 0.00 0.00 C+0 HETATM 44 C UNK 0 7.868 3.902 4.999 0.00 0.00 C+0 HETATM 45 C UNK 0 8.828 4.335 4.118 0.00 0.00 C+0 HETATM 46 C UNK 0 8.815 3.830 2.837 0.00 0.00 C+0 HETATM 47 C UNK 0 6.843 2.792 -1.276 0.00 0.00 C+0 HETATM 48 O UNK 0 7.120 3.750 -2.128 0.00 0.00 O+0 HETATM 49 N UNK 0 6.431 1.621 -1.865 0.00 0.00 N+0 HETATM 50 C UNK 0 6.804 0.237 -1.804 0.00 0.00 C+0 HETATM 51 C UNK 0 7.876 -0.202 -2.741 0.00 0.00 C+0 HETATM 52 C UNK 0 9.220 0.393 -2.647 0.00 0.00 C+0 HETATM 53 C UNK 0 9.879 0.197 -1.297 0.00 0.00 C+0 HETATM 54 C UNK 0 9.415 1.788 -3.134 0.00 0.00 C+0 HETATM 55 C UNK 0 5.574 -0.623 -2.084 0.00 0.00 C+0 HETATM 56 O UNK 0 5.148 -0.499 -3.301 0.00 0.00 O+0 HETATM 57 N UNK 0 4.881 -1.467 -1.268 0.00 0.00 N+0 HETATM 58 C UNK 0 5.208 -2.776 -0.695 0.00 0.00 C+0 HETATM 59 C UNK 0 6.687 -3.067 -0.720 0.00 0.00 C+0 HETATM 60 C UNK 0 7.035 -4.415 -0.105 0.00 0.00 C+0 HETATM 61 C UNK 0 8.533 -4.644 -0.136 0.00 0.00 C+0 HETATM 62 N UNK 0 8.879 -5.924 0.451 0.00 0.00 N+0 HETATM 63 C UNK 0 4.551 -3.804 -1.575 0.00 0.00 C+0 HETATM 64 O UNK 0 5.267 -4.150 -2.590 0.00 0.00 O+0 HETATM 65 N UNK 0 3.303 -4.397 -1.427 0.00 0.00 N+0 HETATM 66 C UNK 0 2.829 -5.368 -0.457 0.00 0.00 C+0 HETATM 67 C UNK 0 3.894 -5.849 0.497 0.00 0.00 C+0 HETATM 68 C UNK 0 3.318 -6.864 1.485 0.00 0.00 C+0 HETATM 69 C UNK 0 4.399 -7.296 2.386 0.00 0.00 C+0 HETATM 70 O UNK 0 5.561 -6.837 2.262 0.00 0.00 O+0 HETATM 71 O UNK 0 4.168 -8.216 3.394 0.00 0.00 O+0 HETATM 72 C UNK 0 2.347 -6.547 -1.260 0.00 0.00 C+0 HETATM 73 O UNK 0 3.286 -7.313 -1.652 0.00 0.00 O+0 HETATM 74 N UNK 0 1.034 -6.859 -1.600 0.00 0.00 N+0 HETATM 75 C UNK 0 -0.082 -7.156 -0.713 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.116 -8.678 -0.668 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.327 -9.282 -1.988 0.00 0.00 C+0 HETATM 78 N UNK 0 0.546 -10.188 -2.605 0.00 0.00 N+0 HETATM 79 O UNK 0 -1.369 -8.973 -2.634 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.348 -6.602 -1.264 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.276 -6.388 -2.530 0.00 0.00 O+0 HETATM 82 N UNK 0 -2.536 -6.305 -0.606 0.00 0.00 N+0 HETATM 83 C UNK 0 -2.881 -5.336 0.391 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.240 -5.503 1.742 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.606 -6.791 2.361 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.775 -7.872 2.496 0.00 0.00 C+0 HETATM 87 N UNK 0 -2.435 -8.877 3.127 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.700 -8.451 3.406 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.764 -9.092 4.032 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.933 -8.361 4.150 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.075 -7.069 3.688 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.974 -6.467 3.065 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.792 -7.160 2.926 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.699 -3.929 -0.049 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.641 -3.376 0.425 0.00 0.00 O+0 HETATM 96 N UNK 0 -3.518 -3.170 -0.890 0.00 0.00 N+0 HETATM 97 C UNK 0 -4.912 -2.825 -0.787 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.853 -4.002 -0.747 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.736 -4.891 -1.963 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.046 -4.157 -3.234 0.00 0.00 C+0 HETATM 101 N UNK 0 -5.938 -5.032 -4.396 0.00 0.00 N+0 HETATM 102 C UNK 0 -5.197 -2.008 0.416 0.00 0.00 C+0 HETATM 103 O UNK 0 -4.281 -2.098 1.323 0.00 0.00 O+0 HETATM 104 N UNK 0 -6.268 -1.180 0.717 0.00 0.00 N+0 HETATM 105 C UNK 0 -6.842 -1.318 2.084 0.00 0.00 C+0 HETATM 106 C UNK 0 -6.901 -0.173 -0.100 0.00 0.00 C+0 HETATM 107 C UNK 0 -7.833 -0.739 -1.115 0.00 0.00 C+0 HETATM 108 C UNK 0 -8.488 0.350 -1.959 0.00 0.00 C+0 HETATM 109 C UNK 0 -8.988 -1.499 -0.483 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.931 0.800 -0.692 0.00 0.00 C+0 HETATM 111 O UNK 0 -4.851 0.336 -1.146 0.00 0.00 O+0 HETATM 112 O UNK 0 -6.145 2.159 -0.771 0.00 0.00 O+0 HETATM 113 H UNK 0 -8.913 5.539 2.275 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.744 4.418 3.357 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.305 3.795 2.505 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.895 3.388 1.754 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.556 5.092 0.030 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.213 6.139 0.721 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.544 5.539 1.747 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.414 2.961 -0.548 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.108 2.372 0.507 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.935 4.900 -1.263 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.368 3.279 -1.638 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.619 4.803 -0.912 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.310 4.936 0.702 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.033 2.483 1.076 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.737 2.491 1.348 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.392 4.105 1.760 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.727 5.927 -0.840 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.450 5.022 0.482 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.497 5.813 2.628 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.761 5.569 2.800 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.373 3.669 3.215 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.669 8.431 0.040 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.448 6.015 -1.545 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.770 7.795 -2.416 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.495 7.467 -4.105 0.00 0.00 H+0 HETATM 138 H UNK 0 0.143 10.470 -3.615 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.124 9.757 -4.650 0.00 0.00 H+0 HETATM 140 H UNK 0 1.993 8.158 -2.559 0.00 0.00 H+0 HETATM 141 H UNK 0 3.581 7.459 -0.910 0.00 0.00 H+0 HETATM 142 H UNK 0 3.295 9.759 -0.923 0.00 0.00 H+0 HETATM 143 H UNK 0 3.375 9.248 0.759 0.00 0.00 H+0 HETATM 144 H UNK 0 1.408 9.844 1.181 0.00 0.00 H+0 HETATM 145 H UNK 0 2.939 6.596 2.606 0.00 0.00 H+0 HETATM 146 H UNK 0 4.998 7.508 0.548 0.00 0.00 H+0 HETATM 147 H UNK 0 5.163 7.359 2.295 0.00 0.00 H+0 HETATM 148 H UNK 0 5.400 4.989 2.279 0.00 0.00 H+0 HETATM 149 H UNK 0 4.814 4.893 0.577 0.00 0.00 H+0 HETATM 150 H UNK 0 9.194 5.901 0.085 0.00 0.00 H+0 HETATM 151 H UNK 0 9.550 4.200 -0.258 0.00 0.00 H+0 HETATM 152 H UNK 0 8.734 5.290 -1.508 0.00 0.00 H+0 HETATM 153 H UNK 0 6.046 3.260 0.645 0.00 0.00 H+0 HETATM 154 H UNK 0 7.519 1.348 0.994 0.00 0.00 H+0 HETATM 155 H UNK 0 8.988 2.369 0.671 0.00 0.00 H+0 HETATM 156 H UNK 0 6.203 1.784 2.991 0.00 0.00 H+0 HETATM 157 H UNK 0 6.193 2.676 5.316 0.00 0.00 H+0 HETATM 158 H UNK 0 7.870 4.290 6.014 0.00 0.00 H+0 HETATM 159 H UNK 0 9.583 5.054 4.393 0.00 0.00 H+0 HETATM 160 H UNK 0 9.596 4.180 2.141 0.00 0.00 H+0 HETATM 161 H UNK 0 5.596 1.751 -2.593 0.00 0.00 H+0 HETATM 162 H UNK 0 7.147 -0.002 -0.791 0.00 0.00 H+0 HETATM 163 H UNK 0 7.451 -0.137 -3.777 0.00 0.00 H+0 HETATM 164 H UNK 0 8.007 -1.317 -2.603 0.00 0.00 H+0 HETATM 165 H UNK 0 9.906 -0.237 -3.344 0.00 0.00 H+0 HETATM 166 H UNK 0 10.455 -0.755 -1.247 0.00 0.00 H+0 HETATM 167 H UNK 0 10.606 1.017 -1.134 0.00 0.00 H+0 HETATM 168 H UNK 0 9.117 0.264 -0.512 0.00 0.00 H+0 HETATM 169 H UNK 0 9.518 2.481 -2.266 0.00 0.00 H+0 HETATM 170 H UNK 0 8.551 2.118 -3.740 0.00 0.00 H+0 HETATM 171 H UNK 0 10.316 1.861 -3.796 0.00 0.00 H+0 HETATM 172 H UNK 0 3.872 -1.163 -0.970 0.00 0.00 H+0 HETATM 173 H UNK 0 4.779 -2.863 0.319 0.00 0.00 H+0 HETATM 174 H UNK 0 7.037 -3.154 -1.786 0.00 0.00 H+0 HETATM 175 H UNK 0 7.207 -2.296 -0.142 0.00 0.00 H+0 HETATM 176 H UNK 0 6.599 -5.226 -0.724 0.00 0.00 H+0 HETATM 177 H UNK 0 6.691 -4.542 0.924 0.00 0.00 H+0 HETATM 178 H UNK 0 8.911 -4.664 -1.194 0.00 0.00 H+0 HETATM 179 H UNK 0 9.083 -3.843 0.398 0.00 0.00 H+0 HETATM 180 H UNK 0 9.619 -6.389 -0.084 0.00 0.00 H+0 HETATM 181 H UNK 0 9.032 -5.869 1.480 0.00 0.00 H+0 HETATM 182 H UNK 0 2.563 -4.095 -2.176 0.00 0.00 H+0 HETATM 183 H UNK 0 2.015 -4.946 0.168 0.00 0.00 H+0 HETATM 184 H UNK 0 4.709 -6.394 -0.049 0.00 0.00 H+0 HETATM 185 H UNK 0 4.364 -5.073 1.099 0.00 0.00 H+0 HETATM 186 H UNK 0 2.502 -6.344 2.025 0.00 0.00 H+0 HETATM 187 H UNK 0 2.948 -7.762 0.938 0.00 0.00 H+0 HETATM 188 H UNK 0 3.227 -8.553 3.591 0.00 0.00 H+0 HETATM 189 H UNK 0 0.736 -6.916 -2.634 0.00 0.00 H+0 HETATM 190 H UNK 0 0.091 -6.781 0.301 0.00 0.00 H+0 HETATM 191 H UNK 0 0.873 -9.003 -0.284 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.874 -9.014 0.040 0.00 0.00 H+0 HETATM 193 H UNK 0 0.860 -11.042 -2.139 0.00 0.00 H+0 HETATM 194 H UNK 0 0.872 -9.949 -3.588 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.370 -6.921 -0.916 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.995 -5.518 0.598 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.688 -4.711 2.416 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.155 -5.315 1.758 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.747 -7.988 2.182 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.078 -9.826 3.378 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.678 -10.106 4.401 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.753 -8.892 4.648 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.019 -6.533 3.803 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.077 -5.449 2.701 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.027 -2.769 -1.764 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.199 -2.274 -1.727 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.886 -3.514 -0.891 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.959 -4.504 0.207 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.660 -5.219 -2.059 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.407 -5.745 -1.871 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.072 -3.760 -3.221 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.376 -3.306 -3.449 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.830 -5.126 -4.899 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.471 -5.930 -4.158 0.00 0.00 H+0 HETATM 215 H UNK 0 -7.353 -2.273 2.198 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.000 -1.281 2.828 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.546 -0.505 2.310 0.00 0.00 H+0 HETATM 218 H UNK 0 -7.557 0.503 0.549 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.364 -1.427 -1.839 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.754 0.972 -2.489 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.052 -0.220 -2.754 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.249 0.892 -1.384 0.00 0.00 H+0 HETATM 223 H UNK 0 -8.626 -2.285 0.198 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.637 -1.922 -1.293 0.00 0.00 H+0 HETATM 225 H UNK 0 -9.602 -0.773 0.095 0.00 0.00 H+0 CONECT 1 2 113 114 115 CONECT 2 1 3 4 116 CONECT 3 2 117 118 119 CONECT 4 2 5 120 121 CONECT 5 4 6 122 123 CONECT 6 5 7 124 125 CONECT 7 6 8 112 126 CONECT 8 7 9 127 128 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 129 CONECT 12 11 13 15 130 CONECT 13 12 14 131 132 CONECT 14 13 133 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 134 CONECT 18 17 19 24 135 CONECT 19 18 20 21 136 CONECT 20 19 137 CONECT 21 19 22 23 CONECT 22 21 138 139 CONECT 23 21 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 27 140 CONECT 27 26 28 30 141 CONECT 28 27 29 142 143 CONECT 29 28 144 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 145 CONECT 33 32 34 146 147 CONECT 34 33 35 148 149 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 150 151 152 CONECT 39 37 40 47 153 CONECT 40 39 41 154 155 CONECT 41 40 42 46 CONECT 42 41 43 156 CONECT 43 42 44 157 CONECT 44 43 45 158 CONECT 45 44 46 159 CONECT 46 45 41 160 CONECT 47 39 48 49 CONECT 48 47 CONECT 49 47 50 161 CONECT 50 49 51 55 162 CONECT 51 50 52 163 164 CONECT 52 51 53 54 165 CONECT 53 52 166 167 168 CONECT 54 52 169 170 171 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 58 172 CONECT 58 57 59 63 173 CONECT 59 58 60 174 175 CONECT 60 59 61 176 177 CONECT 61 60 62 178 179 CONECT 62 61 180 181 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 182 CONECT 66 65 67 72 183 CONECT 67 66 68 184 185 CONECT 68 67 69 186 187 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 188 CONECT 72 66 73 74 CONECT 73 72 CONECT 74 72 75 189 CONECT 75 74 76 80 190 CONECT 76 75 77 191 192 CONECT 77 76 78 79 CONECT 78 77 193 194 CONECT 79 77 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 195 CONECT 83 82 84 94 196 CONECT 84 83 85 197 198 CONECT 85 84 86 93 CONECT 86 85 87 199 CONECT 87 86 88 200 CONECT 88 87 89 93 CONECT 89 88 90 201 CONECT 90 89 91 202 CONECT 91 90 92 203 CONECT 92 91 93 204 CONECT 93 92 85 88 CONECT 94 83 95 96 CONECT 95 94 CONECT 96 94 97 205 CONECT 97 96 98 102 206 CONECT 98 97 99 207 208 CONECT 99 98 100 209 210 CONECT 100 99 101 211 212 CONECT 101 100 213 214 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 106 CONECT 105 104 215 216 217 CONECT 106 104 107 110 218 CONECT 107 106 108 109 219 CONECT 108 107 220 221 222 CONECT 109 107 223 224 225 CONECT 110 106 111 112 CONECT 111 110 CONECT 112 110 7 CONECT 113 1 CONECT 114 1 CONECT 115 1 CONECT 116 2 CONECT 117 3 CONECT 118 3 CONECT 119 3 CONECT 120 4 CONECT 121 4 CONECT 122 5 CONECT 123 5 CONECT 124 6 CONECT 125 6 CONECT 126 7 CONECT 127 8 CONECT 128 8 CONECT 129 11 CONECT 130 12 CONECT 131 13 CONECT 132 13 CONECT 133 14 CONECT 134 17 CONECT 135 18 CONECT 136 19 CONECT 137 20 CONECT 138 22 CONECT 139 22 CONECT 140 26 CONECT 141 27 CONECT 142 28 CONECT 143 28 CONECT 144 29 CONECT 145 32 CONECT 146 33 CONECT 147 33 CONECT 148 34 CONECT 149 34 CONECT 150 38 CONECT 151 38 CONECT 152 38 CONECT 153 39 CONECT 154 40 CONECT 155 40 CONECT 156 42 CONECT 157 43 CONECT 158 44 CONECT 159 45 CONECT 160 46 CONECT 161 49 CONECT 162 50 CONECT 163 51 CONECT 164 51 CONECT 165 52 CONECT 166 53 CONECT 167 53 CONECT 168 53 CONECT 169 54 CONECT 170 54 CONECT 171 54 CONECT 172 57 CONECT 173 58 CONECT 174 59 CONECT 175 59 CONECT 176 60 CONECT 177 60 CONECT 178 61 CONECT 179 61 CONECT 180 62 CONECT 181 62 CONECT 182 65 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 68 CONECT 187 68 CONECT 188 71 CONECT 189 74 CONECT 190 75 CONECT 191 76 CONECT 192 76 CONECT 193 78 CONECT 194 78 CONECT 195 82 CONECT 196 83 CONECT 197 84 CONECT 198 84 CONECT 199 86 CONECT 200 87 CONECT 201 89 CONECT 202 90 CONECT 203 91 CONECT 204 92 CONECT 205 96 CONECT 206 97 CONECT 207 98 CONECT 208 98 CONECT 209 99 CONECT 210 99 CONECT 211 100 CONECT 212 100 CONECT 213 101 CONECT 214 101 CONECT 215 105 CONECT 216 105 CONECT 217 105 CONECT 218 106 CONECT 219 107 CONECT 220 108 CONECT 221 108 CONECT 222 108 CONECT 223 109 CONECT 224 109 CONECT 225 109 MASTER 0 0 0 0 0 0 0 0 225 0 456 0 END SMILES for NP0023899 (WAP-8294Ax13)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0023899 (WAP-8294Ax13)InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)/t44-,47-,48-,49+,50-,51+,52-,53+,54-,55-,60+,61-,62+/m1/s1 3D Structure for NP0023899 (WAP-8294Ax13) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H113N17O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1576.8160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1575.82969 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,12R,15R,18R,21R,24R,31S,34S,37R,41R)-6,18-bis(3-aminopropyl)-24-benzyl-34-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-31,37-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecaazacyclohentetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,12R,15R,18R,21R,24R,31S,34S,37R,41R)-6,18-bis(3-aminopropyl)-24-benzyl-34-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-31,37-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecaazacyclohentetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAAKRYIEEWIEMB-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 | NPA003899 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444631 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584178 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
