Showing NP-Card for Plantaricin W (NP0003627)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:49:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003627 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plantaricin W | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plantaricin W is found in Lactobacillus. It was first documented in 2001 (PMID: 11238971). Based on a literature review very few articles have been published on 2-[(6-amino-2-{[2-({2-[(2-{[2-({6-amino-2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxyhexylidene}amino)-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[2-(4-hydroxyphenyl)-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)ethyl]butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003627 (Plantaricin W)
Mrv1652307012117103D
253253 0 0 0 0 999 V2000
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M END
3D MOL for NP0003627 (Plantaricin W)
RDKit 3D
253253 0 0 0 0 0 0 0 0999 V2000
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122253 1 0
M END
3D SDF for NP0003627 (Plantaricin W)
Mrv1652307012117103D
253253 0 0 0 0 999 V2000
-5.2442 6.9068 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2497 -1.4608 -9.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -0.8390 -10.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -1.6900 -8.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -3.7946 -9.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 -3.0708 -11.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -3.1113 -9.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 -1.7526 -10.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -5.3736 -7.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 -7.2871 -5.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 -5.7981 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7033 -8.5046 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -5.6171 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 -6.6711 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -6.7466 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 -8.5175 -2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 -6.8676 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -8.6509 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -5.4262 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6253 -6.2390 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5792 -6.3076 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -6.0441 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 -8.8430 -4.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -8.4880 -4.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -8.1589 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -6.0266 -5.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 0.9805 -5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 1.0790 -6.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 1.3020 -8.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 2.6536 -6.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 2.9490 -5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 8.0317 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 9.2356 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 9.8678 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 10.6708 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 9.3632 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 8.2615 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 6.9657 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 5.8390 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 5.4718 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 6.4606 -4.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5250 8.0971 -5.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 4.4416 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 2.4677 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 3.7816 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 2.1195 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 3.9463 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 2.6433 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 -1.0129 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -0.9318 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 0.3700 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 2.0807 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 3.9089 4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 2.1488 6.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 5.0511 4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 3.6594 5.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 5.6277 6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3806 6.7546 7.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 6.0568 6.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 5.2987 8.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 3.1477 7.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 3.9212 7.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 4.6332 8.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
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63 69 1 0 0 0 0
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59 85 1 0 0 0 0
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109110 1 0 0 0 0
109111 1 0 0 0 0
111112 2 0 0 0 0
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113114 2 0 0 0 0
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116117 1 0 0 0 0
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119120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
112106 1 0 0 0 0
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1124 1 0 0 0 0
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50180 1 0 0 0 0
53181 1 1 0 0 0
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54183 1 0 0 0 0
55184 1 0 0 0 0
56185 1 0 0 0 0
59186 1 6 0 0 0
60187 1 0 0 0 0
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65192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
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116243 1 6 0 0 0
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119245 1 0 0 0 0
119246 1 0 0 0 0
120247 1 6 0 0 0
121248 1 0 0 0 0
121249 1 0 0 0 0
121250 1 0 0 0 0
122251 1 0 0 0 0
122252 1 0 0 0 0
122253 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003627
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([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])(N([H])C(=O)[C@]([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H131N25O21S/c1-10-38(4)57(71(119)88-39(5)60(108)94-53(34-56(80)107)69(117)95-51(32-43-21-23-45(105)24-22-43)68(116)89-44(35-101)31-37(2)3)98-61(109)40(6)87-67(115)52(33-55(79)106)96-65(113)47(17-11-13-26-76)90-63(111)49(19-15-28-85-74(81)82)91-64(112)50(20-16-29-86-75(83)84)92-70(118)54(36-102)97-73(121)59(42(8)104)100-66(114)48(18-12-14-27-77)93-72(120)58(41(7)103)99-62(110)46(78)25-30-122-9/h21-24,35,37-42,44,46-54,57-59,102-105H,10-20,25-34,36,76-78H2,1-9H3,(H2,79,106)(H2,80,107)(H,87,115)(H,88,119)(H,89,116)(H,90,111)(H,91,112)(H,92,118)(H,93,120)(H,94,108)(H,95,117)(H,96,113)(H,97,121)(H,98,109)(H,99,110)(H,100,114)(H4,81,82,85)(H4,83,84,86)/t38-,39+,40+,41+,42-,44-,46-,47+,48+,49-,50-,51+,52+,53+,54+,57+,58+,59-/m0/s1
> <INCHI_KEY>
KAYJBPCHVFSMSY-UHFFFAOYSA-N
> <FORMULA>
C75H131N25O21S
> <MOLECULAR_WEIGHT>
1751.09
> <EXACT_MASS>
1749.967207512
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
253
> <JCHEM_AVERAGE_POLARIZABILITY>
183.15539728543428
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-[(2R)-2-[(2R)-6-amino-2-[(2S)-2-{2-[(2R)-2-[(3S)-2-[(2R)-6-amino-2-[(2R,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]hexanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido]hexanamido]-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]propanamido]-N-[(1R)-2-(4-hydroxyphenyl)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]butanediamide
> <JCHEM_LOGP>
-11.614297400364675
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37464250933812
> <JCHEM_PKA_STRONGEST_BASIC>
12.204171344602223
> <JCHEM_POLAR_SURFACE_AREA>
793.4300000000001
> <JCHEM_REFRACTIVITY>
463.35420000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
61
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-[(2R)-2-[(2R)-6-amino-2-[(2S)-2-{2-[(2R)-2-[(3S)-2-[(2R)-6-amino-2-[(2R,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]hexanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido]hexanamido]-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]propanamido]-N-[(1R)-2-(4-hydroxyphenyl)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003627 (Plantaricin W)
RDKit 3D
253253 0 0 0 0 0 0 0 0999 V2000
-5.2442 6.9068 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 6.0864 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 5.2588 2.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4066 4.2850 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 5.9242 3.3776 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0294 4.8592 4.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 4.1030 5.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 4.1849 5.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 3.0489 5.7630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0522 3.4545 7.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 1.7723 5.9232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 0.6980 5.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 0.9266 4.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -0.6701 5.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8354 -0.6262 4.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 0.2711 5.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 -0.2142 6.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9746 1.4779 4.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -1.6282 4.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 -1.7894 4.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 -0.9960 4.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -2.9023 3.3479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8675 -3.8048 2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 -4.9592 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -5.8653 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 -7.0008 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -7.8001 1.5121 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -2.6494 2.3593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -2.1512 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -1.7901 3.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 -2.1297 1.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1804 -3.3970 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -3.3385 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 -4.5259 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -4.4246 3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 -4.4964 4.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 -4.5541 5.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4792 -4.5116 5.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 -1.0593 0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -0.4638 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 -0.9741 -1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 0.5512 -1.2383 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4139 1.6232 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6112 1.4579 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8676 1.0533 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0386 -0.1932 -1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2275 -0.3343 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1198 -1.1155 -1.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3325 0.5499 -3.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 1.0096 -2.4997 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 0.2723 -3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 -0.9868 -3.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 0.8674 -4.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1431 0.2368 -5.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 -1.1252 -5.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 0.6423 -5.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 0.0100 -6.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -0.6141 -7.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 0.0392 -6.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9331 -1.1293 -6.9491 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 -2.3842 -7.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003627 (Plantaricin W)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.244 6.907 1.878 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.128 6.086 1.264 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.369 5.259 2.215 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.407 4.285 2.828 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.657 5.924 3.378 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.029 4.859 4.156 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.468 4.103 5.217 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.575 4.185 5.779 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.534 3.049 5.763 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.052 3.454 7.153 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.206 1.772 5.923 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.835 0.698 5.024 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.008 0.927 4.149 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.430 -0.670 5.157 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.835 -0.626 4.669 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.755 0.271 5.353 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.460 -0.214 6.490 0.00 0.00 N+0 HETATM 18 O UNK 0 -4.975 1.478 4.996 0.00 0.00 O+0 HETATM 19 N UNK 0 -1.725 -1.628 4.359 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.348 -1.789 4.153 0.00 0.00 C+0 HETATM 21 O UNK 0 0.480 -0.996 4.650 0.00 0.00 O+0 HETATM 22 C UNK 0 0.211 -2.902 3.348 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.868 -3.805 2.872 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.331 -4.959 2.065 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.451 -5.865 1.570 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.860 -7.001 0.744 0.00 0.00 C+0 HETATM 27 N UNK 0 0.076 -7.800 1.512 0.00 0.00 N+0 HETATM 28 N UNK 0 1.152 -2.649 2.359 0.00 0.00 N+0 HETATM 29 C UNK 0 2.511 -2.151 2.386 0.00 0.00 C+0 HETATM 30 O UNK 0 2.942 -1.790 3.502 0.00 0.00 O+0 HETATM 31 C UNK 0 3.258 -2.130 1.135 0.00 0.00 C+0 HETATM 32 C UNK 0 4.180 -3.397 1.107 0.00 0.00 C+0 HETATM 33 C UNK 0 5.119 -3.338 2.274 0.00 0.00 C+0 HETATM 34 C UNK 0 6.037 -4.526 2.350 0.00 0.00 C+0 HETATM 35 N UNK 0 6.954 -4.425 3.467 0.00 0.00 N+0 HETATM 36 C UNK 0 6.490 -4.496 4.798 0.00 0.00 C+0 HETATM 37 N UNK 0 5.239 -4.554 5.100 0.00 0.00 N+0 HETATM 38 N UNK 0 7.479 -4.512 5.834 0.00 0.00 N+0 HETATM 39 N UNK 0 4.149 -1.059 0.774 0.00 0.00 N+0 HETATM 40 C UNK 0 3.973 -0.464 -0.510 0.00 0.00 C+0 HETATM 41 O UNK 0 2.939 -0.974 -1.132 0.00 0.00 O+0 HETATM 42 C UNK 0 4.688 0.551 -1.238 0.00 0.00 C+0 HETATM 43 C UNK 0 5.414 1.623 -0.579 0.00 0.00 C+0 HETATM 44 C UNK 0 6.611 1.458 0.255 0.00 0.00 C+0 HETATM 45 C UNK 0 7.868 1.053 -0.393 0.00 0.00 C+0 HETATM 46 N UNK 0 8.039 -0.193 -1.048 0.00 0.00 N+0 HETATM 47 C UNK 0 9.227 -0.334 -1.871 0.00 0.00 C+0 HETATM 48 N UNK 0 10.120 -1.115 -1.669 0.00 0.00 N+0 HETATM 49 N UNK 0 9.332 0.550 -3.028 0.00 0.00 N+0 HETATM 50 N UNK 0 4.131 1.010 -2.500 0.00 0.00 N+0 HETATM 51 C UNK 0 3.563 0.272 -3.549 0.00 0.00 C+0 HETATM 52 O UNK 0 3.419 -0.987 -3.450 0.00 0.00 O+0 HETATM 53 C UNK 0 3.105 0.867 -4.806 0.00 0.00 C+0 HETATM 54 C UNK 0 4.143 0.237 -5.855 0.00 0.00 C+0 HETATM 55 O UNK 0 3.954 -1.125 -5.905 0.00 0.00 O+0 HETATM 56 N UNK 0 1.812 0.642 -5.286 0.00 0.00 N+0 HETATM 57 C UNK 0 1.246 0.010 -6.399 0.00 0.00 C+0 HETATM 58 O UNK 0 1.961 -0.614 -7.213 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.208 0.039 -6.701 0.00 0.00 C+0 HETATM 60 N UNK 0 -0.933 -1.129 -6.949 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.559 -2.384 -7.398 0.00 0.00 C+0 HETATM 62 O UNK 0 0.600 -2.774 -7.649 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.627 -3.447 -7.636 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.621 -3.569 -9.152 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.930 -2.307 -9.862 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.318 -1.831 -9.555 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.356 -2.861 -9.980 0.00 0.00 C+0 HETATM 68 N UNK 0 -5.684 -2.324 -9.693 0.00 0.00 N+0 HETATM 69 N UNK 0 -1.371 -4.714 -7.029 0.00 0.00 N+0 HETATM 70 C UNK 0 -1.987 -5.147 -5.819 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.772 -4.325 -5.274 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.808 -6.441 -5.153 0.00 0.00 C+0 HETATM 73 N UNK 0 -2.468 -6.514 -3.872 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.430 -7.529 -3.606 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.700 -8.346 -4.507 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.071 -7.580 -2.271 0.00 0.00 C+0 HETATM 77 N UNK 0 -3.636 -6.476 -1.434 0.00 0.00 N+0 HETATM 78 C UNK 0 -5.559 -7.653 -2.267 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.069 -7.696 -0.816 0.00 0.00 C+0 HETATM 80 S UNK 0 -7.849 -7.818 -0.810 0.00 0.00 S+0 HETATM 81 C UNK 0 -8.564 -6.283 -1.447 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.325 -6.725 -4.850 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.204 -8.143 -4.278 0.00 0.00 C+0 HETATM 84 O UNK 0 0.460 -6.657 -5.998 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.971 1.173 -6.121 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.108 1.552 -7.068 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.195 2.321 -5.952 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.557 6.841 2.929 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.449 6.614 3.495 0.00 0.00 O+0 HETATM 90 N UNK 0 -1.681 7.825 1.989 0.00 0.00 N+0 HETATM 91 C UNK 0 -0.711 8.705 1.406 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.231 9.657 0.419 0.00 0.00 C+0 HETATM 93 C UNK 0 0.352 7.829 0.764 0.00 0.00 C+0 HETATM 94 O UNK 0 0.922 7.085 1.629 0.00 0.00 O+0 HETATM 95 N UNK 0 0.719 7.730 -0.554 0.00 0.00 N+0 HETATM 96 C UNK 0 1.752 6.701 -0.853 0.00 0.00 C+0 HETATM 97 C UNK 0 1.826 6.305 -2.246 0.00 0.00 C+0 HETATM 98 C UNK 0 2.157 7.460 -3.105 0.00 0.00 C+0 HETATM 99 N UNK 0 2.178 7.342 -4.506 0.00 0.00 N+0 HETATM 100 O UNK 0 2.417 8.557 -2.568 0.00 0.00 O+0 HETATM 101 C UNK 0 1.243 5.497 -0.016 0.00 0.00 C+0 HETATM 102 O UNK 0 0.100 5.550 0.403 0.00 0.00 O+0 HETATM 103 N UNK 0 2.112 4.435 0.244 0.00 0.00 N+0 HETATM 104 C UNK 0 1.806 3.340 1.128 0.00 0.00 C+0 HETATM 105 C UNK 0 0.417 2.909 1.231 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.255 2.307 0.090 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.958 2.890 -0.903 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.615 2.150 -1.901 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.571 0.777 -1.910 0.00 0.00 C+0 HETATM 110 O UNK 0 -2.194 -0.023 -2.846 0.00 0.00 O+0 HETATM 111 C UNK 0 -0.854 0.143 -0.906 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.233 0.905 0.039 0.00 0.00 C+0 HETATM 113 C UNK 0 2.507 3.558 2.416 0.00 0.00 C+0 HETATM 114 O UNK 0 3.338 4.548 2.387 0.00 0.00 O+0 HETATM 115 N UNK 0 2.411 2.878 3.633 0.00 0.00 N+0 HETATM 116 C UNK 0 3.291 3.345 4.768 0.00 0.00 C+0 HETATM 117 C UNK 0 3.688 2.168 5.538 0.00 0.00 C+0 HETATM 118 O UNK 0 3.254 1.033 5.215 0.00 0.00 O+0 HETATM 119 C UNK 0 2.414 4.257 5.583 0.00 0.00 C+0 HETATM 120 C UNK 0 3.022 4.922 6.753 0.00 0.00 C+0 HETATM 121 C UNK 0 1.910 5.813 7.369 0.00 0.00 C+0 HETATM 122 C UNK 0 3.504 4.065 7.878 0.00 0.00 C+0 HETATM 123 H UNK 0 -4.929 7.348 2.872 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.127 6.283 2.143 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.591 7.714 1.215 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.611 6.541 0.420 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.757 5.271 0.677 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.628 4.641 1.631 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.167 4.046 2.047 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.944 4.847 3.599 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.922 3.417 3.243 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.385 6.434 3.964 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.028 4.646 3.780 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.667 2.994 5.110 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.589 4.443 7.042 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.893 3.435 7.843 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.283 2.672 7.416 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.906 1.647 6.652 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.320 -0.938 6.253 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.269 -1.667 4.562 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.842 -0.274 3.577 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.066 -0.125 7.431 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.407 -0.672 6.354 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.338 -2.347 3.837 0.00 0.00 H+0 HETATM 145 H UNK 0 0.776 -3.566 4.174 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.523 -4.196 3.708 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.539 -3.197 2.214 0.00 0.00 H+0 HETATM 148 H UNK 0 0.302 -5.548 2.812 0.00 0.00 H+0 HETATM 149 H UNK 0 0.347 -4.669 1.284 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.140 -5.313 0.910 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.964 -6.274 2.444 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.390 -6.616 -0.171 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.693 -7.677 0.473 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.057 -7.674 2.541 0.00 0.00 H+0 HETATM 155 H UNK 0 1.038 -7.436 1.274 0.00 0.00 H+0 HETATM 156 H UNK 0 0.830 -2.835 1.330 0.00 0.00 H+0 HETATM 157 H UNK 0 2.537 -2.328 0.289 0.00 0.00 H+0 HETATM 158 H UNK 0 3.564 -4.307 1.146 0.00 0.00 H+0 HETATM 159 H UNK 0 4.769 -3.409 0.177 0.00 0.00 H+0 HETATM 160 H UNK 0 5.790 -2.439 2.243 0.00 0.00 H+0 HETATM 161 H UNK 0 4.596 -3.264 3.260 0.00 0.00 H+0 HETATM 162 H UNK 0 5.368 -5.422 2.557 0.00 0.00 H+0 HETATM 163 H UNK 0 6.532 -4.777 1.391 0.00 0.00 H+0 HETATM 164 H UNK 0 7.956 -4.305 3.241 0.00 0.00 H+0 HETATM 165 H UNK 0 4.995 -4.606 6.127 0.00 0.00 H+0 HETATM 166 H UNK 0 7.213 -4.883 6.761 0.00 0.00 H+0 HETATM 167 H UNK 0 8.447 -4.167 5.689 0.00 0.00 H+0 HETATM 168 H UNK 0 4.851 -0.809 1.486 0.00 0.00 H+0 HETATM 169 H UNK 0 5.581 -0.117 -1.734 0.00 0.00 H+0 HETATM 170 H UNK 0 5.748 2.383 -1.407 0.00 0.00 H+0 HETATM 171 H UNK 0 4.700 2.327 -0.014 0.00 0.00 H+0 HETATM 172 H UNK 0 6.770 2.414 0.874 0.00 0.00 H+0 HETATM 173 H UNK 0 6.383 0.716 1.076 0.00 0.00 H+0 HETATM 174 H UNK 0 8.689 1.092 0.405 0.00 0.00 H+0 HETATM 175 H UNK 0 8.189 1.879 -1.139 0.00 0.00 H+0 HETATM 176 H UNK 0 7.440 -1.018 -0.999 0.00 0.00 H+0 HETATM 177 H UNK 0 10.244 -1.825 -0.927 0.00 0.00 H+0 HETATM 178 H UNK 0 10.191 1.104 -3.134 0.00 0.00 H+0 HETATM 179 H UNK 0 8.577 0.613 -3.724 0.00 0.00 H+0 HETATM 180 H UNK 0 4.162 2.081 -2.675 0.00 0.00 H+0 HETATM 181 H UNK 0 3.406 1.921 -4.897 0.00 0.00 H+0 HETATM 182 H UNK 0 4.056 0.780 -6.787 0.00 0.00 H+0 HETATM 183 H UNK 0 5.117 0.446 -5.395 0.00 0.00 H+0 HETATM 184 H UNK 0 4.714 -1.483 -6.470 0.00 0.00 H+0 HETATM 185 H UNK 0 1.042 1.055 -4.604 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.079 0.438 -7.853 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.012 -1.046 -6.738 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.557 -3.023 -7.299 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.284 -4.369 -9.524 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.558 -3.844 -9.449 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.831 -2.395 -10.972 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.250 -1.461 -9.509 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.534 -0.839 -10.009 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.471 -1.690 -8.472 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.194 -3.795 -9.421 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.221 -3.071 -11.050 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.341 -3.111 -9.536 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.024 -1.753 -10.520 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.711 -5.374 -7.487 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.215 -7.287 -5.766 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.222 -5.798 -3.132 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.703 -8.505 -1.746 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.180 -5.617 -1.683 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.668 -6.671 -0.419 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.041 -6.747 -2.704 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.927 -8.518 -2.841 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.659 -6.868 -0.219 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.667 -8.651 -0.384 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.979 -5.426 -1.076 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.625 -6.239 -1.109 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.579 -6.308 -2.542 0.00 0.00 H+0 HETATM 212 H UNK 0 0.096 -6.044 -4.105 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.869 -8.843 -4.829 0.00 0.00 H+0 HETATM 214 H UNK 0 0.834 -8.488 -4.437 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.381 -8.159 -3.181 0.00 0.00 H+0 HETATM 216 H UNK 0 1.219 -6.027 -5.848 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.444 0.981 -5.158 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.056 1.079 -6.695 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.861 1.302 -8.097 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.281 2.654 -6.989 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.686 2.949 -5.367 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.674 8.032 1.642 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.128 9.236 2.221 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.336 9.868 0.530 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.707 10.671 0.449 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.146 9.363 -0.659 0.00 0.00 H+0 HETATM 227 H UNK 0 0.378 8.261 -1.351 0.00 0.00 H+0 HETATM 228 H UNK 0 2.712 6.966 -0.362 0.00 0.00 H+0 HETATM 229 H UNK 0 0.853 5.839 -2.542 0.00 0.00 H+0 HETATM 230 H UNK 0 2.573 5.472 -2.345 0.00 0.00 H+0 HETATM 231 H UNK 0 1.836 6.461 -4.977 0.00 0.00 H+0 HETATM 232 H UNK 0 2.525 8.097 -5.144 0.00 0.00 H+0 HETATM 233 H UNK 0 3.064 4.442 -0.230 0.00 0.00 H+0 HETATM 234 H UNK 0 2.422 2.468 0.653 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.187 3.782 1.650 0.00 0.00 H+0 HETATM 236 H UNK 0 0.406 2.119 2.076 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.061 3.946 -0.991 0.00 0.00 H+0 HETATM 238 H UNK 0 -2.156 2.643 -2.664 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.154 -1.013 -2.840 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.800 -0.932 -0.889 0.00 0.00 H+0 HETATM 241 H UNK 0 0.319 0.370 0.799 0.00 0.00 H+0 HETATM 242 H UNK 0 1.811 2.081 3.886 0.00 0.00 H+0 HETATM 243 H UNK 0 4.145 3.909 4.325 0.00 0.00 H+0 HETATM 244 H UNK 0 4.336 2.149 6.389 0.00 0.00 H+0 HETATM 245 H UNK 0 2.061 5.051 4.880 0.00 0.00 H+0 HETATM 246 H UNK 0 1.536 3.659 5.963 0.00 0.00 H+0 HETATM 247 H UNK 0 3.847 5.628 6.475 0.00 0.00 H+0 HETATM 248 H UNK 0 2.381 6.755 7.771 0.00 0.00 H+0 HETATM 249 H UNK 0 1.141 6.057 6.632 0.00 0.00 H+0 HETATM 250 H UNK 0 1.426 5.299 8.225 0.00 0.00 H+0 HETATM 251 H UNK 0 2.918 3.148 7.987 0.00 0.00 H+0 HETATM 252 H UNK 0 4.610 3.921 7.865 0.00 0.00 H+0 HETATM 253 H UNK 0 3.278 4.633 8.844 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 127 CONECT 3 2 4 5 128 CONECT 4 3 129 130 131 CONECT 5 3 6 88 132 CONECT 6 5 7 133 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 134 CONECT 10 9 135 136 137 CONECT 11 9 12 138 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 19 139 CONECT 15 14 16 140 141 CONECT 16 15 17 18 CONECT 17 16 142 143 CONECT 18 16 CONECT 19 14 20 144 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 28 145 CONECT 23 22 24 146 147 CONECT 24 23 25 148 149 CONECT 25 24 26 150 151 CONECT 26 25 27 152 153 CONECT 27 26 154 155 CONECT 28 22 29 156 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 157 CONECT 32 31 33 158 159 CONECT 33 32 34 160 161 CONECT 34 33 35 162 163 CONECT 35 34 36 164 CONECT 36 35 37 38 CONECT 37 36 165 CONECT 38 36 166 167 CONECT 39 31 40 168 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 169 CONECT 43 42 44 170 171 CONECT 44 43 45 172 173 CONECT 45 44 46 174 175 CONECT 46 45 47 176 CONECT 47 46 48 49 CONECT 48 47 177 CONECT 49 47 178 179 CONECT 50 42 51 180 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 56 181 CONECT 54 53 55 182 183 CONECT 55 54 184 CONECT 56 53 57 185 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 85 186 CONECT 60 59 61 187 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 69 188 CONECT 64 63 65 189 190 CONECT 65 64 66 191 192 CONECT 66 65 67 193 194 CONECT 67 66 68 195 196 CONECT 68 67 197 198 CONECT 69 63 70 199 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 82 200 CONECT 73 72 74 201 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 202 CONECT 77 76 203 204 CONECT 78 76 79 205 206 CONECT 79 78 80 207 208 CONECT 80 79 81 CONECT 81 80 209 210 211 CONECT 82 72 83 84 212 CONECT 83 82 213 214 215 CONECT 84 82 216 CONECT 85 59 86 87 217 CONECT 86 85 218 219 220 CONECT 87 85 221 CONECT 88 5 89 90 CONECT 89 88 CONECT 90 88 91 222 CONECT 91 90 92 93 223 CONECT 92 91 224 225 226 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 96 227 CONECT 96 95 97 101 228 CONECT 97 96 98 229 230 CONECT 98 97 99 100 CONECT 99 98 231 232 CONECT 100 98 CONECT 101 96 102 103 CONECT 102 101 CONECT 103 101 104 233 CONECT 104 103 105 113 234 CONECT 105 104 106 235 236 CONECT 106 105 107 112 CONECT 107 106 108 237 CONECT 108 107 109 238 CONECT 109 108 110 111 CONECT 110 109 239 CONECT 111 109 112 240 CONECT 112 111 106 241 CONECT 113 104 114 115 CONECT 114 113 CONECT 115 113 116 242 CONECT 116 115 117 119 243 CONECT 117 116 118 244 CONECT 118 117 CONECT 119 116 120 245 246 CONECT 120 119 121 122 247 CONECT 121 120 248 249 250 CONECT 122 120 251 252 253 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 2 CONECT 128 3 CONECT 129 4 CONECT 130 4 CONECT 131 4 CONECT 132 5 CONECT 133 6 CONECT 134 9 CONECT 135 10 CONECT 136 10 CONECT 137 10 CONECT 138 11 CONECT 139 14 CONECT 140 15 CONECT 141 15 CONECT 142 17 CONECT 143 17 CONECT 144 19 CONECT 145 22 CONECT 146 23 CONECT 147 23 CONECT 148 24 CONECT 149 24 CONECT 150 25 CONECT 151 25 CONECT 152 26 CONECT 153 26 CONECT 154 27 CONECT 155 27 CONECT 156 28 CONECT 157 31 CONECT 158 32 CONECT 159 32 CONECT 160 33 CONECT 161 33 CONECT 162 34 CONECT 163 34 CONECT 164 35 CONECT 165 37 CONECT 166 38 CONECT 167 38 CONECT 168 39 CONECT 169 42 CONECT 170 43 CONECT 171 43 CONECT 172 44 CONECT 173 44 CONECT 174 45 CONECT 175 45 CONECT 176 46 CONECT 177 48 CONECT 178 49 CONECT 179 49 CONECT 180 50 CONECT 181 53 CONECT 182 54 CONECT 183 54 CONECT 184 55 CONECT 185 56 CONECT 186 59 CONECT 187 60 CONECT 188 63 CONECT 189 64 CONECT 190 64 CONECT 191 65 CONECT 192 65 CONECT 193 66 CONECT 194 66 CONECT 195 67 CONECT 196 67 CONECT 197 68 CONECT 198 68 CONECT 199 69 CONECT 200 72 CONECT 201 73 CONECT 202 76 CONECT 203 77 CONECT 204 77 CONECT 205 78 CONECT 206 78 CONECT 207 79 CONECT 208 79 CONECT 209 81 CONECT 210 81 CONECT 211 81 CONECT 212 82 CONECT 213 83 CONECT 214 83 CONECT 215 83 CONECT 216 84 CONECT 217 85 CONECT 218 86 CONECT 219 86 CONECT 220 86 CONECT 221 87 CONECT 222 90 CONECT 223 91 CONECT 224 92 CONECT 225 92 CONECT 226 92 CONECT 227 95 CONECT 228 96 CONECT 229 97 CONECT 230 97 CONECT 231 99 CONECT 232 99 CONECT 233 103 CONECT 234 104 CONECT 235 105 CONECT 236 105 CONECT 237 107 CONECT 238 108 CONECT 239 110 CONECT 240 111 CONECT 241 112 CONECT 242 115 CONECT 243 116 CONECT 244 117 CONECT 245 119 CONECT 246 119 CONECT 247 120 CONECT 248 121 CONECT 249 121 CONECT 250 121 CONECT 251 122 CONECT 252 122 CONECT 253 122 MASTER 0 0 0 0 0 0 0 0 253 0 506 0 END SMILES for NP0003627 (Plantaricin W)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([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])(N([H])C(=O)[C@]([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003627 (Plantaricin W)InChI=1S/C75H131N25O21S/c1-10-38(4)57(71(119)88-39(5)60(108)94-53(34-56(80)107)69(117)95-51(32-43-21-23-45(105)24-22-43)68(116)89-44(35-101)31-37(2)3)98-61(109)40(6)87-67(115)52(33-55(79)106)96-65(113)47(17-11-13-26-76)90-63(111)49(19-15-28-85-74(81)82)91-64(112)50(20-16-29-86-75(83)84)92-70(118)54(36-102)97-73(121)59(42(8)104)100-66(114)48(18-12-14-27-77)93-72(120)58(41(7)103)99-62(110)46(78)25-30-122-9/h21-24,35,37-42,44,46-54,57-59,102-105H,10-20,25-34,36,76-78H2,1-9H3,(H2,79,106)(H2,80,107)(H,87,115)(H,88,119)(H,89,116)(H,90,111)(H,91,112)(H,92,118)(H,93,120)(H,94,108)(H,95,117)(H,96,113)(H,97,121)(H,98,109)(H,99,110)(H,100,114)(H4,81,82,85)(H4,83,84,86)/t38-,39+,40+,41+,42-,44-,46-,47+,48+,49-,50-,51+,52+,53+,54+,57+,58+,59-/m0/s1 3D Structure for NP0003627 (Plantaricin W) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H131N25O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1751.0900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1749.96721 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-[(2R)-2-[(2R)-6-amino-2-[(2S)-2-{2-[(2R)-2-[(3S)-2-[(2R)-6-amino-2-[(2R,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]hexanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido]hexanamido]-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]propanamido]-N-[(1R)-2-(4-hydroxyphenyl)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-[(2R)-2-[(2R)-6-amino-2-[(2S)-2-{2-[(2R)-2-[(3S)-2-[(2R)-6-amino-2-[(2R,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]hexanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido]hexanamido]-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]propanamido]-N-[(1R)-2-(4-hydroxyphenyl)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCSC)C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H131N25O21S/c1-10-38(4)57(71(119)88-39(5)60(108)94-53(34-56(80)107)69(117)95-51(32-43-21-23-45(105)24-22-43)68(116)89-44(35-101)31-37(2)3)98-61(109)40(6)87-67(115)52(33-55(79)106)96-65(113)47(17-11-13-26-76)90-63(111)49(19-15-28-85-74(81)82)91-64(112)50(20-16-29-86-75(83)84)92-70(118)54(36-102)97-73(121)59(42(8)104)100-66(114)48(18-12-14-27-77)93-72(120)58(41(7)103)99-62(110)46(78)25-30-122-9/h21-24,35,37-42,44,46-54,57-59,102-105H,10-20,25-34,36,76-78H2,1-9H3,(H2,79,106)(H2,80,107)(H,87,115)(H,88,119)(H,89,116)(H,90,111)(H,91,112)(H,92,118)(H,93,120)(H,94,108)(H,95,117)(H,96,113)(H,97,121)(H,98,109)(H,99,110)(H,100,114)(H4,81,82,85)(H4,83,84,86) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KAYJBPCHVFSMSY-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 | NPA012512 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444579 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586573 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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