Showing NP-Card for WAP-8294A1 (NP0023896)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:55:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023896 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WAP-8294A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WAP-8294A1 is found in Lysobacter sp. Based on a literature review very few articles have been published on WAP-8294A1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023896 (WAP-8294A1)
Mrv1652307042108213D
219222 0 0 0 0 999 V2000
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M END
3D MOL for NP0023896 (WAP-8294A1)
RDKit 3D
219222 0 0 0 0 0 0 0 0999 V2000
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103209 1 0
103210 1 0
103211 1 0
104212 1 1
105213 1 1
106214 1 0
106215 1 0
106216 1 0
107217 1 0
107218 1 0
107219 1 0
M END
3D SDF for NP0023896 (WAP-8294A1)
Mrv1652307042108213D
219222 0 0 0 0 999 V2000
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95200 1 1 0 0 0
96201 1 0 0 0 0
96202 1 0 0 0 0
97203 1 0 0 0 0
97204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
99207 1 0 0 0 0
99208 1 0 0 0 0
103209 1 0 0 0 0
103210 1 0 0 0 0
103211 1 0 0 0 0
104212 1 1 0 0 0
105213 1 1 0 0 0
106214 1 0 0 0 0
106215 1 0 0 0 0
106216 1 0 0 0 0
107217 1 0 0 0 0
107218 1 0 0 0 0
107219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023896
> <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])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])([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/C72H109N17O21/c1-8-9-11-20-42-32-55(93)79-52(37-91)68(105)87-58(60(97)61(76)98)70(107)86-51(36-90)62(99)78-35-56(94)88(6)53(30-40-18-12-10-13-19-40)69(106)85-48(29-38(2)3)65(102)80-45(23-16-27-73)63(100)81-46(25-26-57(95)96)64(101)84-50(33-54(75)92)67(104)83-49(31-41-34-77-44-22-15-14-21-43(41)44)66(103)82-47(24-17-28-74)71(108)89(7)59(39(4)5)72(109)110-42/h10,12-15,18-19,21-22,34,38-39,42,45-53,58-60,77,90-91,97H,8-9,11,16-17,20,23-33,35-37,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,102)(H,81,100)(H,82,103)(H,83,104)(H,84,101)(H,85,106)(H,86,107)(H,87,105)(H,95,96)/t42-,45+,46-,47+,48+,49-,50-,51+,52+,53-,58-,59+,60+/m0/s1
> <INCHI_KEY>
FWROJRTZGTXNCS-UHFFFAOYSA-N
> <FORMULA>
C72H109N17O21
> <MOLECULAR_WEIGHT>
1548.762
> <EXACT_MASS>
1547.798393598
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
162.1064251831831
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,12S,15S,18R,21R,24S,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(R)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid
> <ALOGPS_LOGP>
-2.01
> <JCHEM_LOGP>
-8.737680787222168
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.132646114374804
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4853343585402285
> <JCHEM_PKA_STRONGEST_BASIC>
9.884655602628321
> <JCHEM_POLAR_SURFACE_AREA>
609.92
> <JCHEM_REFRACTIVITY>
390.51450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,12S,15S,18R,21R,24S,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(R)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023896 (WAP-8294A1)
RDKit 3D
219222 0 0 0 0 0 0 0 0999 V2000
-6.9567 8.0667 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023896 (WAP-8294A1)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 -6.957 8.067 0.992 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.178 7.836 0.152 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.659 6.430 0.094 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.767 5.410 -0.521 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.442 5.172 0.095 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.662 4.076 -0.622 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.328 3.955 0.131 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.742 5.259 0.491 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.643 5.454 1.772 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.292 6.284 -0.327 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.319 6.322 -1.379 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.031 6.089 -2.749 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.953 7.101 -2.870 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.195 5.395 -1.289 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.495 4.205 -1.725 0.00 0.00 O+0 HETATM 16 N UNK 0 0.123 5.517 -0.845 0.00 0.00 N+0 HETATM 17 C UNK 0 0.743 5.552 0.424 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.013 5.949 1.634 0.00 0.00 C+0 HETATM 19 O UNK 0 0.876 5.733 2.764 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.155 7.451 1.684 0.00 0.00 C+0 HETATM 21 N UNK 0 -0.970 8.216 0.839 0.00 0.00 N+0 HETATM 22 O UNK 0 0.498 8.146 2.549 0.00 0.00 O+0 HETATM 23 C UNK 0 1.420 4.245 0.698 0.00 0.00 C+0 HETATM 24 O UNK 0 0.730 3.213 0.424 0.00 0.00 O+0 HETATM 25 N UNK 0 2.704 4.067 1.212 0.00 0.00 N+0 HETATM 26 C UNK 0 3.811 4.888 0.821 0.00 0.00 C+0 HETATM 27 C UNK 0 4.046 4.943 -0.679 0.00 0.00 C+0 HETATM 28 O UNK 0 5.178 5.776 -0.857 0.00 0.00 O+0 HETATM 29 C UNK 0 5.070 4.634 1.555 0.00 0.00 C+0 HETATM 30 O UNK 0 5.855 5.673 1.526 0.00 0.00 O+0 HETATM 31 N UNK 0 5.510 3.507 2.236 0.00 0.00 N+0 HETATM 32 C UNK 0 5.876 2.195 1.793 0.00 0.00 C+0 HETATM 33 C UNK 0 5.476 1.787 0.458 0.00 0.00 C+0 HETATM 34 O UNK 0 4.235 1.481 0.321 0.00 0.00 O+0 HETATM 35 N UNK 0 6.272 1.683 -0.707 0.00 0.00 N+0 HETATM 36 C UNK 0 5.548 1.302 -1.939 0.00 0.00 C+0 HETATM 37 C UNK 0 7.678 1.917 -0.798 0.00 0.00 C+0 HETATM 38 C UNK 0 7.997 3.382 -0.573 0.00 0.00 C+0 HETATM 39 C UNK 0 9.412 3.733 -0.627 0.00 0.00 C+0 HETATM 40 C UNK 0 10.101 4.035 -1.776 0.00 0.00 C+0 HETATM 41 C UNK 0 11.431 4.382 -1.780 0.00 0.00 C+0 HETATM 42 C UNK 0 12.115 4.432 -0.577 0.00 0.00 C+0 HETATM 43 C UNK 0 11.451 4.133 0.596 0.00 0.00 C+0 HETATM 44 C UNK 0 10.118 3.789 0.573 0.00 0.00 C+0 HETATM 45 C UNK 0 8.549 0.983 -0.060 0.00 0.00 C+0 HETATM 46 O UNK 0 9.802 1.268 -0.232 0.00 0.00 O+0 HETATM 47 N UNK 0 8.241 -0.094 0.748 0.00 0.00 N+0 HETATM 48 C UNK 0 7.625 -1.364 0.479 0.00 0.00 C+0 HETATM 49 C UNK 0 8.452 -2.484 0.994 0.00 0.00 C+0 HETATM 50 C UNK 0 9.803 -2.712 0.466 0.00 0.00 C+0 HETATM 51 C UNK 0 10.825 -1.633 0.617 0.00 0.00 C+0 HETATM 52 C UNK 0 10.440 -3.974 1.102 0.00 0.00 C+0 HETATM 53 C UNK 0 7.226 -1.537 -0.929 0.00 0.00 C+0 HETATM 54 O UNK 0 8.077 -1.183 -1.814 0.00 0.00 O+0 HETATM 55 N UNK 0 6.016 -2.046 -1.361 0.00 0.00 N+0 HETATM 56 C UNK 0 5.261 -3.165 -0.844 0.00 0.00 C+0 HETATM 57 C UNK 0 5.353 -4.366 -1.758 0.00 0.00 C+0 HETATM 58 C UNK 0 6.832 -4.745 -1.863 0.00 0.00 C+0 HETATM 59 C UNK 0 6.899 -5.954 -2.790 0.00 0.00 C+0 HETATM 60 N UNK 0 8.272 -6.408 -2.967 0.00 0.00 N+0 HETATM 61 C UNK 0 3.863 -2.724 -0.635 0.00 0.00 C+0 HETATM 62 O UNK 0 3.475 -1.782 -1.415 0.00 0.00 O+0 HETATM 63 N UNK 0 2.935 -3.206 0.293 0.00 0.00 N+0 HETATM 64 C UNK 0 2.501 -4.572 0.518 0.00 0.00 C+0 HETATM 65 C UNK 0 3.424 -5.146 1.564 0.00 0.00 C+0 HETATM 66 C UNK 0 3.452 -4.435 2.871 0.00 0.00 C+0 HETATM 67 C UNK 0 4.426 -5.165 3.769 0.00 0.00 C+0 HETATM 68 O UNK 0 4.588 -4.693 4.909 0.00 0.00 O+0 HETATM 69 O UNK 0 5.084 -6.293 3.317 0.00 0.00 O+0 HETATM 70 C UNK 0 1.103 -4.687 0.973 0.00 0.00 C+0 HETATM 71 O UNK 0 0.949 -5.314 2.090 0.00 0.00 O+0 HETATM 72 N UNK 0 -0.067 -4.210 0.356 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.693 -4.616 -0.885 0.00 0.00 C+0 HETATM 74 C UNK 0 0.260 -5.233 -1.851 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.434 -5.647 -3.089 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.818 -5.442 -3.270 0.00 0.00 N+0 HETATM 77 O UNK 0 0.181 -6.205 -4.045 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.762 -5.576 -0.508 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.383 -6.812 -0.518 0.00 0.00 O+0 HETATM 80 N UNK 0 -3.071 -5.231 -0.161 0.00 0.00 N+0 HETATM 81 C UNK 0 -3.967 -4.264 -0.746 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.063 -4.800 -1.566 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.942 -5.753 -0.858 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.188 -5.521 -0.321 0.00 0.00 C+0 HETATM 85 N UNK 0 -7.652 -6.646 0.239 0.00 0.00 N+0 HETATM 86 C UNK 0 -6.771 -7.630 0.103 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.735 -8.970 0.472 0.00 0.00 C+0 HETATM 88 C UNK 0 -5.633 -9.742 0.152 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.563 -9.233 -0.526 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.611 -7.883 -0.892 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.705 -7.111 -0.572 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.173 -3.049 0.063 0.00 0.00 C+0 HETATM 93 O UNK 0 -3.221 -2.989 0.995 0.00 0.00 O+0 HETATM 94 N UNK 0 -5.062 -2.006 0.081 0.00 0.00 N+0 HETATM 95 C UNK 0 -6.407 -1.777 0.629 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.777 -2.655 1.748 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.121 -2.537 2.372 0.00 0.00 C+0 HETATM 98 C UNK 0 -9.303 -2.883 1.543 0.00 0.00 C+0 HETATM 99 N UNK 0 -10.484 -2.639 2.370 0.00 0.00 N+0 HETATM 100 C UNK 0 -7.345 -1.358 -0.389 0.00 0.00 C+0 HETATM 101 O UNK 0 -7.516 -2.175 -1.373 0.00 0.00 O+0 HETATM 102 N UNK 0 -8.116 -0.139 -0.456 0.00 0.00 N+0 HETATM 103 C UNK 0 -9.353 -0.256 -1.201 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.673 1.085 0.143 0.00 0.00 C+0 HETATM 105 C UNK 0 -8.700 1.660 1.054 0.00 0.00 C+0 HETATM 106 C UNK 0 -9.998 2.072 0.462 0.00 0.00 C+0 HETATM 107 C UNK 0 -8.095 2.753 1.905 0.00 0.00 C+0 HETATM 108 C UNK 0 -7.265 2.107 -0.930 0.00 0.00 C+0 HETATM 109 O UNK 0 -8.031 2.080 -1.926 0.00 0.00 O+0 HETATM 110 O UNK 0 -6.224 2.868 -0.733 0.00 0.00 O+0 HETATM 111 H UNK 0 -6.084 8.335 0.371 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.785 7.231 1.695 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.132 8.959 1.671 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.997 8.511 0.553 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.962 8.154 -0.916 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.935 6.158 1.153 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.638 6.441 -0.460 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.656 5.723 -1.612 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.293 4.419 -0.620 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.827 6.089 -0.082 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.416 4.958 1.161 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.460 4.522 -1.642 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.633 3.369 1.055 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.626 3.259 -0.373 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.746 7.247 -0.145 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.964 7.399 -1.533 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.449 5.083 -2.694 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.194 6.178 -3.477 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.563 7.048 -2.075 0.00 0.00 H+0 HETATM 130 H UNK 0 0.892 5.563 -1.652 0.00 0.00 H+0 HETATM 131 H UNK 0 1.632 6.289 0.329 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.908 5.409 1.879 0.00 0.00 H+0 HETATM 133 H UNK 0 1.586 6.428 2.752 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.589 8.656 -0.014 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.970 8.349 1.066 0.00 0.00 H+0 HETATM 136 H UNK 0 2.927 3.299 1.929 0.00 0.00 H+0 HETATM 137 H UNK 0 3.452 5.953 1.057 0.00 0.00 H+0 HETATM 138 H UNK 0 4.329 3.938 -1.016 0.00 0.00 H+0 HETATM 139 H UNK 0 3.192 5.345 -1.225 0.00 0.00 H+0 HETATM 140 H UNK 0 5.663 5.537 -1.697 0.00 0.00 H+0 HETATM 141 H UNK 0 5.615 3.634 3.301 0.00 0.00 H+0 HETATM 142 H UNK 0 5.443 1.468 2.554 0.00 0.00 H+0 HETATM 143 H UNK 0 6.992 2.055 1.971 0.00 0.00 H+0 HETATM 144 H UNK 0 6.256 0.726 -2.574 0.00 0.00 H+0 HETATM 145 H UNK 0 5.164 2.188 -2.469 0.00 0.00 H+0 HETATM 146 H UNK 0 4.746 0.631 -1.646 0.00 0.00 H+0 HETATM 147 H UNK 0 7.976 1.761 -1.888 0.00 0.00 H+0 HETATM 148 H UNK 0 7.495 3.999 -1.382 0.00 0.00 H+0 HETATM 149 H UNK 0 7.539 3.745 0.368 0.00 0.00 H+0 HETATM 150 H UNK 0 9.584 4.002 -2.720 0.00 0.00 H+0 HETATM 151 H UNK 0 11.981 4.621 -2.700 0.00 0.00 H+0 HETATM 152 H UNK 0 13.161 4.697 -0.500 0.00 0.00 H+0 HETATM 153 H UNK 0 11.993 4.173 1.553 0.00 0.00 H+0 HETATM 154 H UNK 0 9.615 3.555 1.528 0.00 0.00 H+0 HETATM 155 H UNK 0 8.492 0.018 1.792 0.00 0.00 H+0 HETATM 156 H UNK 0 6.668 -1.351 1.090 0.00 0.00 H+0 HETATM 157 H UNK 0 7.906 -3.479 0.924 0.00 0.00 H+0 HETATM 158 H UNK 0 8.571 -2.396 2.131 0.00 0.00 H+0 HETATM 159 H UNK 0 9.813 -2.982 -0.631 0.00 0.00 H+0 HETATM 160 H UNK 0 11.814 -2.034 0.974 0.00 0.00 H+0 HETATM 161 H UNK 0 10.560 -0.850 1.338 0.00 0.00 H+0 HETATM 162 H UNK 0 11.047 -1.120 -0.359 0.00 0.00 H+0 HETATM 163 H UNK 0 9.699 -4.793 1.135 0.00 0.00 H+0 HETATM 164 H UNK 0 11.268 -4.313 0.457 0.00 0.00 H+0 HETATM 165 H UNK 0 10.737 -3.758 2.142 0.00 0.00 H+0 HETATM 166 H UNK 0 5.547 -1.574 -2.204 0.00 0.00 H+0 HETATM 167 H UNK 0 5.710 -3.466 0.114 0.00 0.00 H+0 HETATM 168 H UNK 0 4.883 -5.214 -1.210 0.00 0.00 H+0 HETATM 169 H UNK 0 4.989 -4.211 -2.767 0.00 0.00 H+0 HETATM 170 H UNK 0 7.440 -3.921 -2.227 0.00 0.00 H+0 HETATM 171 H UNK 0 7.129 -5.115 -0.859 0.00 0.00 H+0 HETATM 172 H UNK 0 6.430 -5.727 -3.766 0.00 0.00 H+0 HETATM 173 H UNK 0 6.350 -6.820 -2.352 0.00 0.00 H+0 HETATM 174 H UNK 0 8.594 -6.888 -2.100 0.00 0.00 H+0 HETATM 175 H UNK 0 8.840 -5.561 -3.176 0.00 0.00 H+0 HETATM 176 H UNK 0 2.448 -2.507 0.944 0.00 0.00 H+0 HETATM 177 H UNK 0 2.587 -5.184 -0.423 0.00 0.00 H+0 HETATM 178 H UNK 0 3.143 -6.220 1.797 0.00 0.00 H+0 HETATM 179 H UNK 0 4.471 -5.263 1.154 0.00 0.00 H+0 HETATM 180 H UNK 0 2.508 -4.415 3.433 0.00 0.00 H+0 HETATM 181 H UNK 0 3.852 -3.399 2.809 0.00 0.00 H+0 HETATM 182 H UNK 0 5.574 -6.395 2.453 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.589 -3.439 0.878 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.212 -3.724 -1.321 0.00 0.00 H+0 HETATM 185 H UNK 0 0.689 -6.158 -1.420 0.00 0.00 H+0 HETATM 186 H UNK 0 1.127 -4.565 -2.085 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.504 -6.188 -2.959 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.236 -4.590 -3.701 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.492 -5.752 0.677 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.238 -3.845 -1.619 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.665 -4.011 -2.083 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.668 -5.398 -2.454 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.742 -4.596 -0.325 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.581 -6.781 0.730 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.597 -9.347 1.013 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.618 -10.771 0.447 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.693 -9.841 -0.779 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.753 -7.543 -1.447 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.733 -1.071 -0.400 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.213 -0.754 1.217 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.471 -3.697 1.531 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.060 -2.430 2.649 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.227 -1.511 2.848 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.189 -3.212 3.285 0.00 0.00 H+0 HETATM 205 H UNK 0 -9.329 -2.466 0.563 0.00 0.00 H+0 HETATM 206 H UNK 0 -9.295 -4.023 1.399 0.00 0.00 H+0 HETATM 207 H UNK 0 -10.397 -3.238 3.197 0.00 0.00 H+0 HETATM 208 H UNK 0 -11.310 -2.771 1.770 0.00 0.00 H+0 HETATM 209 H UNK 0 -10.191 -0.703 -0.604 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.714 0.665 -1.674 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.235 -0.980 -2.052 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.769 0.880 0.757 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.988 0.841 1.815 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.453 2.830 1.192 0.00 0.00 H+0 HETATM 215 H UNK 0 -10.770 1.306 0.381 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.921 2.651 -0.483 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.558 3.736 1.677 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.989 2.751 1.870 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.365 2.549 2.963 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 116 117 CONECT 4 3 5 118 119 CONECT 5 4 6 120 121 CONECT 6 5 7 110 122 CONECT 7 6 8 123 124 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 125 CONECT 11 10 12 14 126 CONECT 12 11 13 127 128 CONECT 13 12 129 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 130 CONECT 17 16 18 23 131 CONECT 18 17 19 20 132 CONECT 19 18 133 CONECT 20 18 21 22 CONECT 21 20 134 135 CONECT 22 20 CONECT 23 17 24 25 CONECT 24 23 CONECT 25 23 26 136 CONECT 26 25 27 29 137 CONECT 27 26 28 138 139 CONECT 28 27 140 CONECT 29 26 30 31 CONECT 30 29 CONECT 31 29 32 141 CONECT 32 31 33 142 143 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 144 145 146 CONECT 37 35 38 45 147 CONECT 38 37 39 148 149 CONECT 39 38 40 44 CONECT 40 39 41 150 CONECT 41 40 42 151 CONECT 42 41 43 152 CONECT 43 42 44 153 CONECT 44 43 39 154 CONECT 45 37 46 47 CONECT 46 45 CONECT 47 45 48 155 CONECT 48 47 49 53 156 CONECT 49 48 50 157 158 CONECT 50 49 51 52 159 CONECT 51 50 160 161 162 CONECT 52 50 163 164 165 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 56 166 CONECT 56 55 57 61 167 CONECT 57 56 58 168 169 CONECT 58 57 59 170 171 CONECT 59 58 60 172 173 CONECT 60 59 174 175 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 176 CONECT 64 63 65 70 177 CONECT 65 64 66 178 179 CONECT 66 65 67 180 181 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 182 CONECT 70 64 71 72 CONECT 71 70 CONECT 72 70 73 183 CONECT 73 72 74 78 184 CONECT 74 73 75 185 186 CONECT 75 74 76 77 CONECT 76 75 187 188 CONECT 77 75 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 81 189 CONECT 81 80 82 92 190 CONECT 82 81 83 191 192 CONECT 83 82 84 91 CONECT 84 83 85 193 CONECT 85 84 86 194 CONECT 86 85 87 91 CONECT 87 86 88 195 CONECT 88 87 89 196 CONECT 89 88 90 197 CONECT 90 89 91 198 CONECT 91 90 83 86 CONECT 92 81 93 94 CONECT 93 92 CONECT 94 92 95 199 CONECT 95 94 96 100 200 CONECT 96 95 97 201 202 CONECT 97 96 98 203 204 CONECT 98 97 99 205 206 CONECT 99 98 207 208 CONECT 100 95 101 102 CONECT 101 100 CONECT 102 100 103 104 CONECT 103 102 209 210 211 CONECT 104 102 105 108 212 CONECT 105 104 106 107 213 CONECT 106 105 214 215 216 CONECT 107 105 217 218 219 CONECT 108 104 109 110 CONECT 109 108 CONECT 110 108 6 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 5 CONECT 122 6 CONECT 123 7 CONECT 124 7 CONECT 125 10 CONECT 126 11 CONECT 127 12 CONECT 128 12 CONECT 129 13 CONECT 130 16 CONECT 131 17 CONECT 132 18 CONECT 133 19 CONECT 134 21 CONECT 135 21 CONECT 136 25 CONECT 137 26 CONECT 138 27 CONECT 139 27 CONECT 140 28 CONECT 141 31 CONECT 142 32 CONECT 143 32 CONECT 144 36 CONECT 145 36 CONECT 146 36 CONECT 147 37 CONECT 148 38 CONECT 149 38 CONECT 150 40 CONECT 151 41 CONECT 152 42 CONECT 153 43 CONECT 154 44 CONECT 155 47 CONECT 156 48 CONECT 157 49 CONECT 158 49 CONECT 159 50 CONECT 160 51 CONECT 161 51 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 52 CONECT 166 55 CONECT 167 56 CONECT 168 57 CONECT 169 57 CONECT 170 58 CONECT 171 58 CONECT 172 59 CONECT 173 59 CONECT 174 60 CONECT 175 60 CONECT 176 63 CONECT 177 64 CONECT 178 65 CONECT 179 65 CONECT 180 66 CONECT 181 66 CONECT 182 69 CONECT 183 72 CONECT 184 73 CONECT 185 74 CONECT 186 74 CONECT 187 76 CONECT 188 76 CONECT 189 80 CONECT 190 81 CONECT 191 82 CONECT 192 82 CONECT 193 84 CONECT 194 85 CONECT 195 87 CONECT 196 88 CONECT 197 89 CONECT 198 90 CONECT 199 94 CONECT 200 95 CONECT 201 96 CONECT 202 96 CONECT 203 97 CONECT 204 97 CONECT 205 98 CONECT 206 98 CONECT 207 99 CONECT 208 99 CONECT 209 103 CONECT 210 103 CONECT 211 103 CONECT 212 104 CONECT 213 105 CONECT 214 106 CONECT 215 106 CONECT 216 106 CONECT 217 107 CONECT 218 107 CONECT 219 107 MASTER 0 0 0 0 0 0 0 0 219 0 444 0 END SMILES for NP0023896 (WAP-8294A1)[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])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])([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 NP0023896 (WAP-8294A1)InChI=1S/C72H109N17O21/c1-8-9-11-20-42-32-55(93)79-52(37-91)68(105)87-58(60(97)61(76)98)70(107)86-51(36-90)62(99)78-35-56(94)88(6)53(30-40-18-12-10-13-19-40)69(106)85-48(29-38(2)3)65(102)80-45(23-16-27-73)63(100)81-46(25-26-57(95)96)64(101)84-50(33-54(75)92)67(104)83-49(31-41-34-77-44-22-15-14-21-43(41)44)66(103)82-47(24-17-28-74)71(108)89(7)59(39(4)5)72(109)110-42/h10,12-15,18-19,21-22,34,38-39,42,45-53,58-60,77,90-91,97H,8-9,11,16-17,20,23-33,35-37,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,102)(H,81,100)(H,82,103)(H,83,104)(H,84,101)(H,85,106)(H,86,107)(H,87,105)(H,95,96)/t42-,45+,46-,47+,48+,49-,50-,51+,52+,53-,58-,59+,60+/m0/s1 3D Structure for NP0023896 (WAP-8294A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H109N17O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1548.7620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1547.79839 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,12S,15S,18R,21R,24S,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(R)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,12S,15S,18R,21R,24S,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(R)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCC(=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/C72H109N17O21/c1-8-9-11-20-42-32-55(93)79-52(37-91)68(105)87-58(60(97)61(76)98)70(107)86-51(36-90)62(99)78-35-56(94)88(6)53(30-40-18-12-10-13-19-40)69(106)85-48(29-38(2)3)65(102)80-45(23-16-27-73)63(100)81-46(25-26-57(95)96)64(101)84-50(33-54(75)92)67(104)83-49(31-41-34-77-44-22-15-14-21-43(41)44)66(103)82-47(24-17-28-74)71(108)89(7)59(39(4)5)72(109)110-42/h10,12-15,18-19,21-22,34,38-39,42,45-53,58-60,77,90-91,97H,8-9,11,16-17,20,23-33,35-37,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,102)(H,81,100)(H,82,103)(H,83,104)(H,84,101)(H,85,106)(H,86,107)(H,87,105)(H,95,96) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FWROJRTZGTXNCS-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 | NPA016633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102439063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
