Showing NP-Card for Cephaibol A (NP0003665)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:51:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003665 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cephaibol A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cephaibol A is found in Acremonium tubakii. Cephaibol A was first documented in 2001 (PMID: 11372779). Based on a literature review very few articles have been published on N-(1-{4-hydroxy-2-[(1-{2-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxobutan-2-yl)-2-({hydroxy[4-hydroxy-1-(2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003665 (Cephaibol A)
Mrv1652307012117473D
246250 0 0 0 0 999 V2000
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M END
3D MOL for NP0003665 (Cephaibol A)
RDKit 3D
246250 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003665 (Cephaibol A)
Mrv1652307012117473D
246250 0 0 0 0 999 V2000
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10.5095 -1.5609 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1236 -2.6455 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8442 -0.8454 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3001 -2.9535 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1493 -3.2805 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7631 -5.1708 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5461 -4.1128 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0919 -4.3804 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5771 1.5761 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2063 0.8761 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2509 3.5053 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3359 2.8923 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2955 2.7872 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5473 2.9957 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3976 0.8341 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9785 -1.2273 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0194 -2.1938 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9176 -2.7089 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2331 -3.1911 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2269 -0.8935 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7754 -1.5984 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1776 -2.6448 -3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3734 -1.9739 -3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8195 -1.8687 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7462 -1.4027 -4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3089 -0.4062 -5.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7496 1.3710 -4.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4338 0.2252 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8724 1.8363 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5478 -0.5023 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7188 1.8336 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9688 0.6363 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2534 -0.6178 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6558 0.8237 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5309 -1.1300 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1181 0.1814 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3784 -1.2463 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1061 -0.6676 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6917 1.2430 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4030 2.4841 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5967 1.8845 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
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27150 1 0 0 0 0
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40167 1 0 0 0 0
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41170 1 0 0 0 0
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60184 1 0 0 0 0
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113241 1 0 0 0 0
115242 1 0 0 0 0
116243 1 0 0 0 0
117244 1 0 0 0 0
118245 1 0 0 0 0
119246 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003665
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H127N17O20/c1-20-81(18,91-63(108)54(37-46(3)4)87-60(105)42-84-67(112)75(6,7)93-69(114)77(10,11)95-70(115)78(12,13)94-68(113)76(8,9)89-62(107)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)96-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)90-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,112)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,111)(H,91,108)(H,92,106)(H,93,114)(H,94,113)(H,95,115)(H,96,116)/t50-,51+,52+,53-,54-,55-,56-,57+,58+,81+,82-/m1/s1
> <INCHI_KEY>
GRLRXSCBAQPCSF-UHFFFAOYSA-N
> <FORMULA>
C82H127N17O20
> <MOLECULAR_WEIGHT>
1671.017
> <EXACT_MASS>
1669.944329557
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
246
> <JCHEM_AVERAGE_POLARIZABILITY>
178.01866776384455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2S,4S)-1-{2-[(2S)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4S)-4-hydroxy-2-({1-[(2R)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_LOGP>
-3.2602454939999994
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.74539563328849
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.359511019589903
> <JCHEM_POLAR_SURFACE_AREA>
543.0099999999999
> <JCHEM_REFRACTIVITY>
433.0225000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,4S)-1-{2-[(2S)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4S)-4-hydroxy-2-({1-[(2R)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003665 (Cephaibol A)
RDKit 3D
246250 0 0 0 0 0 0 0 0999 V2000
-1.5411 -3.5616 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -2.2949 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -1.2751 -0.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6402 -1.8687 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -0.9215 -1.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -0.0133 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 0.4428 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 0.5763 -1.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8882 0.2157 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8357 0.2434 -3.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5137 1.5989 -4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 -0.8620 -4.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3830 0.5905 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 1.6553 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 2.6431 0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 1.7466 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3722 0.6077 2.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6600 0.3128 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2868 0.9750 1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3101 -0.9462 2.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4947 -1.6391 3.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4178 -1.9290 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6428 -0.6566 3.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6825 -0.2731 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6084 -0.1283 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0359 -0.0136 3.0677 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9259 1.2582 3.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3179 -1.1546 4.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0374 0.1988 2.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3920 0.4077 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6814 0.4119 3.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4602 0.6067 1.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4381 2.0352 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2751 -0.3005 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7010 0.3258 2.1193 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.9385 0.3734 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1480 0.6783 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1594 0.0242 2.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.7944 -1.2198 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3981 1.1973 3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2608 -0.1615 1.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.0995 -1.1130 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0137 -1.7646 0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.1673 -1.3951 -0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
-21.9288 -0.1945 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.2146 0.8923 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.9849 0.8155 -3.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3478 1.8322 -3.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9216 2.9638 -2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.1483 3.0448 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7916 2.0117 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7305 -2.2466 -1.6597 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.5237 -2.1251 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1401 -3.0722 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6694 -1.2310 -2.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -0.1108 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 0.6515 -1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 0.2639 0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 1.4397 0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5976 1.6946 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 2.6751 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 1.1266 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 -0.0430 -1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 2.0665 -0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 3.4438 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 3.6908 -0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5129 3.2959 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 2.7702 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 1.6131 -1.7993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0730 0.3911 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6407 -0.4018 -2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 0.0883 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 -1.1156 0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4830 -1.6980 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -1.0199 3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 0.1837 3.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9925 1.0085 4.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1357 0.6049 3.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1606 -0.9687 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5335 0.1079 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0935 -1.9821 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5088 -1.7492 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4851 -1.6221 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2484 -3.0599 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6395 -4.1876 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0323 -0.6677 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6984 -0.7164 2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8370 0.4240 0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3602 1.3519 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003665 (Cephaibol A)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 -1.541 -3.562 -2.050 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.715 -2.295 -1.853 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.397 -1.275 -0.988 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.640 -1.869 0.359 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.731 -0.922 -1.557 0.00 0.00 N+0 HETATM 6 C UNK 0 -3.533 -0.013 -0.905 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.936 0.443 0.214 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.817 0.576 -1.079 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.888 0.216 -1.962 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.836 0.243 -3.425 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.514 1.599 -4.013 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.098 -0.862 -4.071 0.00 0.00 C+0 HETATM 13 N UNK 0 -5.383 0.591 0.335 0.00 0.00 N+0 HETATM 14 C UNK 0 -5.142 1.655 1.179 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.459 2.643 0.728 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.593 1.747 2.558 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.372 0.608 2.941 0.00 0.00 N+0 HETATM 18 C UNK 0 -7.660 0.313 2.411 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.287 0.975 1.586 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.310 -0.946 2.936 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.495 -1.639 3.988 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.418 -1.929 1.743 0.00 0.00 C+0 HETATM 23 N UNK 0 -9.643 -0.657 3.308 0.00 0.00 N+0 HETATM 24 C UNK 0 -10.682 -0.273 2.442 0.00 0.00 C+0 HETATM 25 O UNK 0 -10.608 -0.128 1.202 0.00 0.00 O+0 HETATM 26 C UNK 0 -12.036 -0.014 3.068 0.00 0.00 C+0 HETATM 27 C UNK 0 -11.926 1.258 3.932 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.318 -1.155 4.000 0.00 0.00 C+0 HETATM 29 N UNK 0 -13.037 0.199 2.050 0.00 0.00 N+0 HETATM 30 C UNK 0 -14.392 0.408 2.434 0.00 0.00 C+0 HETATM 31 O UNK 0 -14.681 0.412 3.650 0.00 0.00 O+0 HETATM 32 C UNK 0 -15.460 0.607 1.429 0.00 0.00 C+0 HETATM 33 C UNK 0 -15.438 2.035 0.915 0.00 0.00 C+0 HETATM 34 C UNK 0 -15.275 -0.301 0.227 0.00 0.00 C+0 HETATM 35 N UNK 0 -16.701 0.326 2.119 0.00 0.00 N+0 HETATM 36 C UNK 0 -17.939 0.373 1.501 0.00 0.00 C+0 HETATM 37 O UNK 0 -18.148 0.678 0.285 0.00 0.00 O+0 HETATM 38 C UNK 0 -19.159 0.024 2.337 0.00 0.00 C+0 HETATM 39 C UNK 0 -18.794 -1.220 3.092 0.00 0.00 C+0 HETATM 40 C UNK 0 -19.398 1.197 3.274 0.00 0.00 C+0 HETATM 41 N UNK 0 -20.261 -0.162 1.427 0.00 0.00 N+0 HETATM 42 C UNK 0 -20.099 -1.113 0.394 0.00 0.00 C+0 HETATM 43 O UNK 0 -19.014 -1.765 0.279 0.00 0.00 O+0 HETATM 44 C UNK 0 -21.167 -1.395 -0.588 0.00 0.00 C+0 HETATM 45 C UNK 0 -21.929 -0.195 -0.999 0.00 0.00 C+0 HETATM 46 C UNK 0 -21.215 0.892 -1.656 0.00 0.00 C+0 HETATM 47 C UNK 0 -20.985 0.816 -3.010 0.00 0.00 C+0 HETATM 48 C UNK 0 -20.348 1.832 -3.661 0.00 0.00 C+0 HETATM 49 C UNK 0 -19.922 2.964 -2.961 0.00 0.00 C+0 HETATM 50 C UNK 0 -20.148 3.045 -1.613 0.00 0.00 C+0 HETATM 51 C UNK 0 -20.792 2.012 -0.967 0.00 0.00 C+0 HETATM 52 N UNK 0 -20.730 -2.247 -1.660 0.00 0.00 N+0 HETATM 53 C UNK 0 -19.524 -2.125 -2.330 0.00 0.00 C+0 HETATM 54 C UNK 0 -19.140 -3.072 -3.424 0.00 0.00 C+0 HETATM 55 O UNK 0 -18.669 -1.231 -2.084 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.521 -0.111 -0.897 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.439 0.652 -1.935 0.00 0.00 O+0 HETATM 58 N UNK 0 0.240 0.264 0.220 0.00 0.00 N+0 HETATM 59 C UNK 0 1.108 1.440 0.194 0.00 0.00 C+0 HETATM 60 C UNK 0 1.598 1.695 1.628 0.00 0.00 C+0 HETATM 61 C UNK 0 0.464 2.675 -0.322 0.00 0.00 C+0 HETATM 62 C UNK 0 2.307 1.127 -0.655 0.00 0.00 C+0 HETATM 63 O UNK 0 2.401 -0.043 -1.087 0.00 0.00 O+0 HETATM 64 N UNK 0 3.329 2.067 -0.993 0.00 0.00 N+0 HETATM 65 C UNK 0 3.461 3.444 -0.693 0.00 0.00 C+0 HETATM 66 C UNK 0 4.954 3.691 -0.707 0.00 0.00 C+0 HETATM 67 O UNK 0 5.513 3.296 0.503 0.00 0.00 O+0 HETATM 68 C UNK 0 5.404 2.770 -1.835 0.00 0.00 C+0 HETATM 69 C UNK 0 4.454 1.613 -1.799 0.00 0.00 C+0 HETATM 70 C UNK 0 5.073 0.391 -1.283 0.00 0.00 C+0 HETATM 71 O UNK 0 5.641 -0.402 -2.043 0.00 0.00 O+0 HETATM 72 N UNK 0 5.037 0.088 0.130 0.00 0.00 N+0 HETATM 73 C UNK 0 5.662 -1.116 0.570 0.00 0.00 C+0 HETATM 74 C UNK 0 5.483 -1.698 1.880 0.00 0.00 C+0 HETATM 75 C UNK 0 5.882 -1.020 3.124 0.00 0.00 C+0 HETATM 76 C UNK 0 5.258 0.184 3.591 0.00 0.00 C+0 HETATM 77 N UNK 0 5.992 1.008 4.528 0.00 0.00 N+0 HETATM 78 O UNK 0 4.136 0.605 3.285 0.00 0.00 O+0 HETATM 79 C UNK 0 7.161 -0.969 0.238 0.00 0.00 C+0 HETATM 80 O UNK 0 7.534 0.108 -0.291 0.00 0.00 O+0 HETATM 81 N UNK 0 8.094 -1.982 0.498 0.00 0.00 N+0 HETATM 82 C UNK 0 9.509 -1.749 0.089 0.00 0.00 C+0 HETATM 83 C UNK 0 9.485 -1.622 -1.387 0.00 0.00 C+0 HETATM 84 C UNK 0 10.248 -3.060 0.410 0.00 0.00 C+0 HETATM 85 C UNK 0 9.640 -4.188 -0.344 0.00 0.00 C+0 HETATM 86 C UNK 0 10.032 -0.668 0.899 0.00 0.00 C+0 HETATM 87 O UNK 0 9.698 -0.716 2.168 0.00 0.00 O+0 HETATM 88 N UNK 0 10.837 0.424 0.575 0.00 0.00 N+0 HETATM 89 C UNK 0 11.360 1.352 1.622 0.00 0.00 C+0 HETATM 90 C UNK 0 11.762 2.602 0.925 0.00 0.00 C+0 HETATM 91 O UNK 0 13.121 2.788 1.110 0.00 0.00 O+0 HETATM 92 C UNK 0 11.436 2.416 -0.543 0.00 0.00 C+0 HETATM 93 C UNK 0 11.239 0.910 -0.692 0.00 0.00 C+0 HETATM 94 C UNK 0 12.419 0.363 -1.324 0.00 0.00 C+0 HETATM 95 O UNK 0 12.792 0.938 -2.414 0.00 0.00 O+0 HETATM 96 N UNK 0 13.219 -0.718 -0.909 0.00 0.00 N+0 HETATM 97 C UNK 0 14.392 -1.160 -1.668 0.00 0.00 C+0 HETATM 98 C UNK 0 14.989 -2.363 -0.976 0.00 0.00 C+0 HETATM 99 C UNK 0 13.911 -1.593 -3.031 0.00 0.00 C+0 HETATM 100 C UNK 0 15.351 -0.051 -1.804 0.00 0.00 C+0 HETATM 101 O UNK 0 15.088 1.085 -1.251 0.00 0.00 O+0 HETATM 102 N UNK 0 16.552 -0.151 -2.512 0.00 0.00 N+0 HETATM 103 C UNK 0 17.094 -1.288 -3.196 0.00 0.00 C+0 HETATM 104 C UNK 0 17.947 -0.667 -4.305 0.00 0.00 C+0 HETATM 105 C UNK 0 18.521 0.542 -3.634 0.00 0.00 C+0 HETATM 106 C UNK 0 17.479 0.986 -2.663 0.00 0.00 C+0 HETATM 107 C UNK 0 18.035 1.343 -1.327 0.00 0.00 C+0 HETATM 108 O UNK 0 18.555 2.483 -1.193 0.00 0.00 O+0 HETATM 109 N UNK 0 17.985 0.452 -0.255 0.00 0.00 N+0 HETATM 110 C UNK 0 18.483 0.727 1.057 0.00 0.00 C+0 HETATM 111 C UNK 0 17.523 0.458 2.174 0.00 0.00 C+0 HETATM 112 O UNK 0 16.350 1.209 2.094 0.00 0.00 O+0 HETATM 113 C UNK 0 19.764 -0.053 1.323 0.00 0.00 C+0 HETATM 114 C UNK 0 20.846 0.283 0.386 0.00 0.00 C+0 HETATM 115 C UNK 0 21.019 -0.413 -0.780 0.00 0.00 C+0 HETATM 116 C UNK 0 22.029 -0.080 -1.684 0.00 0.00 C+0 HETATM 117 C UNK 0 22.884 0.954 -1.431 0.00 0.00 C+0 HETATM 118 C UNK 0 22.710 1.663 -0.245 0.00 0.00 C+0 HETATM 119 C UNK 0 21.712 1.336 0.648 0.00 0.00 C+0 HETATM 120 H UNK 0 -1.223 -4.341 -1.323 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.417 -3.924 -3.105 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.597 -3.291 -1.882 0.00 0.00 H+0 HETATM 123 H UNK 0 0.216 -2.621 -1.301 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.388 -1.903 -2.814 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.609 -2.443 0.281 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.885 -2.700 0.500 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.631 -1.162 1.206 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.989 -1.394 -2.426 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.644 1.753 -1.169 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.340 -0.782 -1.600 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.786 0.907 -1.682 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.937 0.088 -3.820 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.962 1.762 -5.015 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.416 1.670 -4.163 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.799 2.436 -3.381 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.073 -1.732 -3.397 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.036 -0.593 -4.314 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.604 -1.238 -5.006 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.930 -0.263 0.531 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.718 1.821 3.277 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.237 2.652 2.747 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.975 -0.054 3.650 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.538 -1.976 3.538 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.053 -2.571 4.244 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.282 -1.014 4.850 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.550 -2.576 1.651 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.581 -1.308 0.816 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.342 -2.518 1.852 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.839 -0.741 4.370 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.943 1.283 4.400 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.033 2.123 3.246 0.00 0.00 H+0 HETATM 152 H UNK 0 -12.715 1.262 4.716 0.00 0.00 H+0 HETATM 153 H UNK 0 -13.369 -1.359 4.185 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.861 -0.901 4.996 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.783 -2.088 3.685 0.00 0.00 H+0 HETATM 156 H UNK 0 -12.821 0.217 1.024 0.00 0.00 H+0 HETATM 157 H UNK 0 -16.143 2.625 1.545 0.00 0.00 H+0 HETATM 158 H UNK 0 -14.400 2.390 0.958 0.00 0.00 H+0 HETATM 159 H UNK 0 -15.803 2.020 -0.129 0.00 0.00 H+0 HETATM 160 H UNK 0 -16.223 -0.469 -0.296 0.00 0.00 H+0 HETATM 161 H UNK 0 -14.929 -1.300 0.591 0.00 0.00 H+0 HETATM 162 H UNK 0 -14.464 0.066 -0.442 0.00 0.00 H+0 HETATM 163 H UNK 0 -16.663 0.068 3.152 0.00 0.00 H+0 HETATM 164 H UNK 0 -19.682 -1.830 3.296 0.00 0.00 H+0 HETATM 165 H UNK 0 -17.988 -1.775 2.585 0.00 0.00 H+0 HETATM 166 H UNK 0 -18.358 -0.868 4.067 0.00 0.00 H+0 HETATM 167 H UNK 0 -20.352 1.019 3.803 0.00 0.00 H+0 HETATM 168 H UNK 0 -19.409 2.129 2.663 0.00 0.00 H+0 HETATM 169 H UNK 0 -18.557 1.235 3.966 0.00 0.00 H+0 HETATM 170 H UNK 0 -21.130 0.363 1.538 0.00 0.00 H+0 HETATM 171 H UNK 0 -21.953 -2.024 0.021 0.00 0.00 H+0 HETATM 172 H UNK 0 -22.440 0.220 -0.069 0.00 0.00 H+0 HETATM 173 H UNK 0 -22.793 -0.467 -1.665 0.00 0.00 H+0 HETATM 174 H UNK 0 -21.298 -0.044 -3.595 0.00 0.00 H+0 HETATM 175 H UNK 0 -20.147 1.810 -4.729 0.00 0.00 H+0 HETATM 176 H UNK 0 -19.412 3.768 -3.496 0.00 0.00 H+0 HETATM 177 H UNK 0 -19.810 3.934 -1.070 0.00 0.00 H+0 HETATM 178 H UNK 0 -20.946 2.160 0.099 0.00 0.00 H+0 HETATM 179 H UNK 0 -21.382 -3.031 -1.964 0.00 0.00 H+0 HETATM 180 H UNK 0 -20.033 -3.608 -3.784 0.00 0.00 H+0 HETATM 181 H UNK 0 -18.655 -2.524 -4.246 0.00 0.00 H+0 HETATM 182 H UNK 0 -18.434 -3.805 -2.987 0.00 0.00 H+0 HETATM 183 H UNK 0 0.202 -0.289 1.084 0.00 0.00 H+0 HETATM 184 H UNK 0 2.629 2.064 1.652 0.00 0.00 H+0 HETATM 185 H UNK 0 0.884 2.314 2.183 0.00 0.00 H+0 HETATM 186 H UNK 0 1.588 0.699 2.138 0.00 0.00 H+0 HETATM 187 H UNK 0 0.926 3.034 -1.295 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.616 2.514 -0.483 0.00 0.00 H+0 HETATM 189 H UNK 0 0.607 3.513 0.393 0.00 0.00 H+0 HETATM 190 H UNK 0 2.973 3.814 0.211 0.00 0.00 H+0 HETATM 191 H UNK 0 3.061 4.075 -1.551 0.00 0.00 H+0 HETATM 192 H UNK 0 5.229 4.741 -0.900 0.00 0.00 H+0 HETATM 193 H UNK 0 4.837 3.094 1.197 0.00 0.00 H+0 HETATM 194 H UNK 0 6.419 2.356 -1.583 0.00 0.00 H+0 HETATM 195 H UNK 0 5.423 3.311 -2.797 0.00 0.00 H+0 HETATM 196 H UNK 0 4.067 1.373 -2.835 0.00 0.00 H+0 HETATM 197 H UNK 0 4.568 0.748 0.744 0.00 0.00 H+0 HETATM 198 H UNK 0 5.389 -1.895 -0.229 0.00 0.00 H+0 HETATM 199 H UNK 0 6.061 -2.697 1.881 0.00 0.00 H+0 HETATM 200 H UNK 0 4.401 -2.067 1.965 0.00 0.00 H+0 HETATM 201 H UNK 0 7.030 -0.951 3.163 0.00 0.00 H+0 HETATM 202 H UNK 0 5.724 -1.806 3.957 0.00 0.00 H+0 HETATM 203 H UNK 0 5.467 1.306 5.376 0.00 0.00 H+0 HETATM 204 H UNK 0 6.972 1.243 4.301 0.00 0.00 H+0 HETATM 205 H UNK 0 7.819 -2.858 0.948 0.00 0.00 H+0 HETATM 206 H UNK 0 10.509 -1.561 -1.792 0.00 0.00 H+0 HETATM 207 H UNK 0 9.124 -2.646 -1.767 0.00 0.00 H+0 HETATM 208 H UNK 0 8.844 -0.845 -1.813 0.00 0.00 H+0 HETATM 209 H UNK 0 11.300 -2.954 0.129 0.00 0.00 H+0 HETATM 210 H UNK 0 10.149 -3.281 1.506 0.00 0.00 H+0 HETATM 211 H UNK 0 9.763 -5.171 0.200 0.00 0.00 H+0 HETATM 212 H UNK 0 8.546 -4.113 -0.505 0.00 0.00 H+0 HETATM 213 H UNK 0 10.092 -4.380 -1.338 0.00 0.00 H+0 HETATM 214 H UNK 0 10.577 1.576 2.369 0.00 0.00 H+0 HETATM 215 H UNK 0 12.206 0.876 2.147 0.00 0.00 H+0 HETATM 216 H UNK 0 11.251 3.505 1.274 0.00 0.00 H+0 HETATM 217 H UNK 0 13.336 2.892 2.075 0.00 0.00 H+0 HETATM 218 H UNK 0 12.296 2.787 -1.128 0.00 0.00 H+0 HETATM 219 H UNK 0 10.547 2.996 -0.846 0.00 0.00 H+0 HETATM 220 H UNK 0 10.398 0.834 -1.456 0.00 0.00 H+0 HETATM 221 H UNK 0 12.979 -1.227 -0.043 0.00 0.00 H+0 HETATM 222 H UNK 0 15.019 -2.194 0.124 0.00 0.00 H+0 HETATM 223 H UNK 0 15.918 -2.709 -1.417 0.00 0.00 H+0 HETATM 224 H UNK 0 14.233 -3.191 -1.124 0.00 0.00 H+0 HETATM 225 H UNK 0 14.227 -0.894 -3.832 0.00 0.00 H+0 HETATM 226 H UNK 0 12.775 -1.598 -3.035 0.00 0.00 H+0 HETATM 227 H UNK 0 14.178 -2.645 -3.223 0.00 0.00 H+0 HETATM 228 H UNK 0 16.373 -1.974 -3.644 0.00 0.00 H+0 HETATM 229 H UNK 0 17.820 -1.869 -2.579 0.00 0.00 H+0 HETATM 230 H UNK 0 18.746 -1.403 -4.612 0.00 0.00 H+0 HETATM 231 H UNK 0 17.309 -0.406 -5.151 0.00 0.00 H+0 HETATM 232 H UNK 0 18.750 1.371 -4.348 0.00 0.00 H+0 HETATM 233 H UNK 0 19.434 0.225 -3.087 0.00 0.00 H+0 HETATM 234 H UNK 0 16.872 1.836 -3.031 0.00 0.00 H+0 HETATM 235 H UNK 0 17.548 -0.502 -0.401 0.00 0.00 H+0 HETATM 236 H UNK 0 18.719 1.834 1.077 0.00 0.00 H+0 HETATM 237 H UNK 0 17.969 0.636 3.164 0.00 0.00 H+0 HETATM 238 H UNK 0 17.253 -0.618 2.150 0.00 0.00 H+0 HETATM 239 H UNK 0 15.656 0.824 2.658 0.00 0.00 H+0 HETATM 240 H UNK 0 19.531 -1.130 1.261 0.00 0.00 H+0 HETATM 241 H UNK 0 20.118 0.181 2.355 0.00 0.00 H+0 HETATM 242 H UNK 0 20.378 -1.246 -1.028 0.00 0.00 H+0 HETATM 243 H UNK 0 22.106 -0.668 -2.583 0.00 0.00 H+0 HETATM 244 H UNK 0 23.692 1.243 -2.115 0.00 0.00 H+0 HETATM 245 H UNK 0 23.403 2.484 -0.076 0.00 0.00 H+0 HETATM 246 H UNK 0 21.597 1.885 1.547 0.00 0.00 H+0 CONECT 1 2 120 121 122 CONECT 2 1 3 123 124 CONECT 3 2 4 5 56 CONECT 4 3 125 126 127 CONECT 5 3 6 128 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 129 CONECT 9 8 10 130 131 CONECT 10 9 11 12 132 CONECT 11 10 133 134 135 CONECT 12 10 136 137 138 CONECT 13 8 14 139 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 140 141 CONECT 17 16 18 142 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 143 144 145 CONECT 22 20 146 147 148 CONECT 23 20 24 149 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 150 151 152 CONECT 28 26 153 154 155 CONECT 29 26 30 156 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 35 CONECT 33 32 157 158 159 CONECT 34 32 160 161 162 CONECT 35 32 36 163 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 41 CONECT 39 38 164 165 166 CONECT 40 38 167 168 169 CONECT 41 38 42 170 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 52 171 CONECT 45 44 46 172 173 CONECT 46 45 47 51 CONECT 47 46 48 174 CONECT 48 47 49 175 CONECT 49 48 50 176 CONECT 50 49 51 177 CONECT 51 50 46 178 CONECT 52 44 53 179 CONECT 53 52 54 55 CONECT 54 53 180 181 182 CONECT 55 53 CONECT 56 3 57 58 CONECT 57 56 CONECT 58 56 59 183 CONECT 59 58 60 61 62 CONECT 60 59 184 185 186 CONECT 61 59 187 188 189 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 190 191 CONECT 66 65 67 68 192 CONECT 67 66 193 CONECT 68 66 69 194 195 CONECT 69 68 70 64 196 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 197 CONECT 73 72 74 79 198 CONECT 74 73 75 199 200 CONECT 75 74 76 201 202 CONECT 76 75 77 78 CONECT 77 76 203 204 CONECT 78 76 CONECT 79 73 80 81 CONECT 80 79 CONECT 81 79 82 205 CONECT 82 81 83 84 86 CONECT 83 82 206 207 208 CONECT 84 82 85 209 210 CONECT 85 84 211 212 213 CONECT 86 82 87 88 CONECT 87 86 CONECT 88 86 89 93 CONECT 89 88 90 214 215 CONECT 90 89 91 92 216 CONECT 91 90 217 CONECT 92 90 93 218 219 CONECT 93 92 94 88 220 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 221 CONECT 97 96 98 99 100 CONECT 98 97 222 223 224 CONECT 99 97 225 226 227 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 106 CONECT 103 102 104 228 229 CONECT 104 103 105 230 231 CONECT 105 104 106 232 233 CONECT 106 105 107 102 234 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 235 CONECT 110 109 111 113 236 CONECT 111 110 112 237 238 CONECT 112 111 239 CONECT 113 110 114 240 241 CONECT 114 113 115 119 CONECT 115 114 116 242 CONECT 116 115 117 243 CONECT 117 116 118 244 CONECT 118 117 119 245 CONECT 119 118 114 246 CONECT 120 1 CONECT 121 1 CONECT 122 1 CONECT 123 2 CONECT 124 2 CONECT 125 4 CONECT 126 4 CONECT 127 4 CONECT 128 5 CONECT 129 8 CONECT 130 9 CONECT 131 9 CONECT 132 10 CONECT 133 11 CONECT 134 11 CONECT 135 11 CONECT 136 12 CONECT 137 12 CONECT 138 12 CONECT 139 13 CONECT 140 16 CONECT 141 16 CONECT 142 17 CONECT 143 21 CONECT 144 21 CONECT 145 21 CONECT 146 22 CONECT 147 22 CONECT 148 22 CONECT 149 23 CONECT 150 27 CONECT 151 27 CONECT 152 27 CONECT 153 28 CONECT 154 28 CONECT 155 28 CONECT 156 29 CONECT 157 33 CONECT 158 33 CONECT 159 33 CONECT 160 34 CONECT 161 34 CONECT 162 34 CONECT 163 35 CONECT 164 39 CONECT 165 39 CONECT 166 39 CONECT 167 40 CONECT 168 40 CONECT 169 40 CONECT 170 41 CONECT 171 44 CONECT 172 45 CONECT 173 45 CONECT 174 47 CONECT 175 48 CONECT 176 49 CONECT 177 50 CONECT 178 51 CONECT 179 52 CONECT 180 54 CONECT 181 54 CONECT 182 54 CONECT 183 58 CONECT 184 60 CONECT 185 60 CONECT 186 60 CONECT 187 61 CONECT 188 61 CONECT 189 61 CONECT 190 65 CONECT 191 65 CONECT 192 66 CONECT 193 67 CONECT 194 68 CONECT 195 68 CONECT 196 69 CONECT 197 72 CONECT 198 73 CONECT 199 74 CONECT 200 74 CONECT 201 75 CONECT 202 75 CONECT 203 77 CONECT 204 77 CONECT 205 81 CONECT 206 83 CONECT 207 83 CONECT 208 83 CONECT 209 84 CONECT 210 84 CONECT 211 85 CONECT 212 85 CONECT 213 85 CONECT 214 89 CONECT 215 89 CONECT 216 90 CONECT 217 91 CONECT 218 92 CONECT 219 92 CONECT 220 93 CONECT 221 96 CONECT 222 98 CONECT 223 98 CONECT 224 98 CONECT 225 99 CONECT 226 99 CONECT 227 99 CONECT 228 103 CONECT 229 103 CONECT 230 104 CONECT 231 104 CONECT 232 105 CONECT 233 105 CONECT 234 106 CONECT 235 109 CONECT 236 110 CONECT 237 111 CONECT 238 111 CONECT 239 112 CONECT 240 113 CONECT 241 113 CONECT 242 115 CONECT 243 116 CONECT 244 117 CONECT 245 118 CONECT 246 119 MASTER 0 0 0 0 0 0 0 0 246 0 500 0 END SMILES for NP0003665 (Cephaibol A)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003665 (Cephaibol A)InChI=1S/C82H127N17O20/c1-20-81(18,91-63(108)54(37-46(3)4)87-60(105)42-84-67(112)75(6,7)93-69(114)77(10,11)95-70(115)78(12,13)94-68(113)76(8,9)89-62(107)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)96-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)90-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,112)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,111)(H,91,108)(H,92,106)(H,93,114)(H,94,113)(H,95,115)(H,96,116)/t50-,51+,52+,53-,54-,55-,56-,57+,58+,81+,82-/m1/s1 3D Structure for NP0003665 (Cephaibol A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H127N17O20 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1671.0170 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1669.94433 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2S,4S)-1-{2-[(2S)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4S)-4-hydroxy-2-({1-[(2R)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2S,4S)-1-{2-[(2S)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4S)-4-hydroxy-2-({1-[(2R)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H127N17O20/c1-20-81(18,91-63(108)54(37-46(3)4)87-60(105)42-84-67(112)75(6,7)93-69(114)77(10,11)95-70(115)78(12,13)94-68(113)76(8,9)89-62(107)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)96-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)90-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,112)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,111)(H,91,108)(H,92,106)(H,93,114)(H,94,113)(H,95,115)(H,96,116) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GRLRXSCBAQPCSF-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002929 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19232449 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21129158 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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