Showing NP-Card for Cephaibol B (NP0003667)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:51:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003667 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cephaibol B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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-methylbutylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cephaibol B is found in Acremonium tubakii. 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-methylbutylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003667 (Cephaibol B)
Mrv1652307012117473D
249253 0 0 0 0 999 V2000
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M END
3D MOL for NP0003667 (Cephaibol B)
RDKit 3D
249253 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003667 (Cephaibol B)
Mrv1652307012117473D
249253 0 0 0 0 999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1697 4.1201 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1841 3.8932 -7.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 2.3296 -7.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.7464 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6383 0.2229 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.0524 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5055 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -3.3101 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.6744 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7736 -2.3803 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.7802 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.6419 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.0835 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.6196 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.7202 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.7813 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.8141 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -2.0496 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.9344 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -1.5612 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -1.9267 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.1001 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.5669 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.9756 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.7387 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 3.8549 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 4.6527 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.1116 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 3.9805 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 4.6323 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 3.1081 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 3.7257 5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 2.4845 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 2.7742 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 3.2219 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 0.9348 6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 0.6191 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.2524 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.7133 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.2538 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.8783 8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4534 8.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.8213 5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.1715 5.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.1275 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -4.0371 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.7343 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -5.4648 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -3.4133 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -1.6963 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
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116245 1 0 0 0 0
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119248 1 0 0 0 0
120249 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003667
> <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])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/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,81-,82-,83-/m1/s1
> <INCHI_KEY>
DGKRSIOCIYNNHE-UHFFFAOYSA-N
> <FORMULA>
C83H129N17O20
> <MOLECULAR_WEIGHT>
1685.044
> <EXACT_MASS>
1683.959979622
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
177.48650180519542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-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>
-2.7377230989999988
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.736117643515671
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.359641211840852
> <JCHEM_POLAR_SURFACE_AREA>
543.0099999999999
> <JCHEM_REFRACTIVITY>
437.5465000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-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 NP0003667 (Cephaibol B)
RDKit 3D
249253 0 0 0 0 0 0 0 0999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 7.3059 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 7.0938 -1.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5834 8.4176 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 6.6663 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 5.4695 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 4.8573 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 4.7647 1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7418 4.0708 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 5.0886 1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7153 4.3824 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 6.0683 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 3.6527 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.8491 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 2.9711 3.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 1.8016 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.9194 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.0226 4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 0.0512 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.9435 5.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9250 -0.1619 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.3224 5.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 -1.9566 4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.0837 4.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.7754 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -2.3766 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -3.9472 3.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2048 -5.1209 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -3.5706 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -4.2828 1.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -5.2720 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -5.9909 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -5.4305 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3447 -6.0369 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.0898 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -6.3487 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.4744 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -5.7970 -3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -7.3579 -3.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8385 -7.7505 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -8.5730 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -6.6835 -4.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -5.4741 -4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -5.0201 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -4.6347 -5.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7159 -5.4843 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 -4.6299 -7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -4.5658 -8.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.7768 -10.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -3.0323 -10.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -3.0796 -8.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -3.8855 -7.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4556 -5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.1977 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.9970 -5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.9847 -6.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 6.1312 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.8486 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 5.5124 -3.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 4.5676 -4.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8242 5.5599 -5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 3.6147 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 4.1293 -5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 5.1356 -6.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003667 (Cephaibol B)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 -4.232 8.314 -0.829 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.733 7.306 -1.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.270 7.094 -1.759 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.583 8.418 -2.020 0.00 0.00 C+0 HETATM 5 N UNK 0 -1.835 6.666 -0.405 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.353 5.470 0.115 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.209 4.857 -0.668 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.122 4.765 1.369 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.742 4.071 1.367 0.00 0.00 C+0 HETATM 10 C UNK 0 0.344 5.089 1.199 0.00 0.00 C+0 HETATM 11 C UNK 0 1.715 4.382 1.204 0.00 0.00 C+0 HETATM 12 C UNK 0 0.294 6.068 2.339 0.00 0.00 C+0 HETATM 13 N UNK 0 -3.073 3.653 1.502 0.00 0.00 N+0 HETATM 14 C UNK 0 -3.293 2.849 2.627 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.659 2.971 3.696 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.341 1.802 2.513 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.481 0.919 3.621 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.462 0.023 4.026 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.374 0.051 3.350 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.539 -0.944 5.138 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.925 -0.162 6.347 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.896 -1.322 5.589 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.808 -1.957 4.602 0.00 0.00 C+0 HETATM 24 N UNK 0 -2.644 -2.084 4.859 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.710 -2.775 3.657 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.578 -2.377 2.797 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.867 -3.947 3.239 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.205 -5.121 4.138 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.430 -3.571 3.508 0.00 0.00 C+0 HETATM 30 N UNK 0 -2.140 -4.283 1.868 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.510 -5.272 1.079 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.608 -5.991 1.548 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.932 -5.431 -0.315 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.345 -6.037 -0.382 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.014 -4.090 -1.013 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.082 -6.349 -1.052 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.265 -6.474 -2.455 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.165 -5.797 -3.047 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.456 -7.358 -3.320 0.00 0.00 C+0 HETATM 40 C UNK 0 0.839 -7.750 -2.696 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.305 -8.573 -3.624 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.182 -6.684 -4.592 0.00 0.00 N+0 HETATM 43 C UNK 0 0.518 -5.474 -4.567 0.00 0.00 C+0 HETATM 44 O UNK 0 0.892 -5.020 -3.421 0.00 0.00 O+0 HETATM 45 C UNK 0 0.886 -4.635 -5.710 0.00 0.00 C+0 HETATM 46 C UNK 0 1.716 -5.484 -6.689 0.00 0.00 C+0 HETATM 47 C UNK 0 2.086 -4.630 -7.861 0.00 0.00 C+0 HETATM 48 C UNK 0 1.253 -4.566 -8.950 0.00 0.00 C+0 HETATM 49 C UNK 0 1.542 -3.777 -10.042 0.00 0.00 C+0 HETATM 50 C UNK 0 2.698 -3.032 -10.041 0.00 0.00 C+0 HETATM 51 C UNK 0 3.558 -3.080 -8.950 0.00 0.00 C+0 HETATM 52 C UNK 0 3.238 -3.886 -7.862 0.00 0.00 C+0 HETATM 53 N UNK 0 1.637 -3.456 -5.343 0.00 0.00 N+0 HETATM 54 C UNK 0 1.325 -2.198 -5.844 0.00 0.00 C+0 HETATM 55 C UNK 0 2.107 -0.997 -5.460 0.00 0.00 C+0 HETATM 56 O UNK 0 0.362 -1.985 -6.657 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.729 6.131 -2.744 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.487 5.849 -2.591 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.405 5.512 -3.787 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.783 4.568 -4.726 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.824 5.560 -5.523 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.849 3.615 -4.114 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.723 4.129 -5.729 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.441 5.136 -6.268 0.00 0.00 O+0 HETATM 65 N UNK 0 -3.042 2.907 -6.259 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.978 2.903 -7.509 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.043 2.115 -8.423 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.873 1.361 -9.258 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.217 1.216 -7.502 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.863 1.523 -6.124 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.466 0.735 -5.048 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.961 -0.443 -5.373 0.00 0.00 O+0 HETATM 73 N UNK 0 -2.498 0.917 -3.648 0.00 0.00 N+0 HETATM 74 C UNK 0 -2.054 -0.110 -2.753 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.275 -0.631 -1.950 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.331 -1.214 -2.820 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.432 -1.695 -1.971 0.00 0.00 C+0 HETATM 78 N UNK 0 -6.568 -2.283 -2.577 0.00 0.00 N+0 HETATM 79 O UNK 0 -5.356 -1.584 -0.724 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.034 0.201 -1.736 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.914 1.368 -1.327 0.00 0.00 O+0 HETATM 82 N UNK 0 -0.193 -0.819 -1.222 0.00 0.00 N+0 HETATM 83 C UNK 0 0.839 -0.766 -0.233 0.00 0.00 C+0 HETATM 84 C UNK 0 1.310 -2.197 -0.030 0.00 0.00 C+0 HETATM 85 C UNK 0 0.179 -0.361 1.106 0.00 0.00 C+0 HETATM 86 C UNK 0 1.124 -0.262 2.241 0.00 0.00 C+0 HETATM 87 C UNK 0 1.916 0.163 -0.490 0.00 0.00 C+0 HETATM 88 O UNK 0 1.514 1.278 -1.024 0.00 0.00 O+0 HETATM 89 N UNK 0 3.310 0.027 -0.249 0.00 0.00 N+0 HETATM 90 C UNK 0 4.158 -1.027 0.218 0.00 0.00 C+0 HETATM 91 C UNK 0 5.457 -0.848 -0.596 0.00 0.00 C+0 HETATM 92 O UNK 0 6.564 -1.127 0.169 0.00 0.00 O+0 HETATM 93 C UNK 0 5.419 0.529 -1.172 0.00 0.00 C+0 HETATM 94 C UNK 0 4.255 1.131 -0.421 0.00 0.00 C+0 HETATM 95 C UNK 0 4.655 1.574 0.942 0.00 0.00 C+0 HETATM 96 O UNK 0 3.979 1.187 1.924 0.00 0.00 O+0 HETATM 97 N UNK 0 5.771 2.409 1.173 0.00 0.00 N+0 HETATM 98 C UNK 0 6.165 2.833 2.518 0.00 0.00 C+0 HETATM 99 C UNK 0 5.056 3.651 3.091 0.00 0.00 C+0 HETATM 100 C UNK 0 7.413 3.703 2.409 0.00 0.00 C+0 HETATM 101 C UNK 0 6.479 1.671 3.361 0.00 0.00 C+0 HETATM 102 O UNK 0 6.588 0.541 2.753 0.00 0.00 O+0 HETATM 103 N UNK 0 6.671 1.638 4.747 0.00 0.00 N+0 HETATM 104 C UNK 0 6.547 2.719 5.687 0.00 0.00 C+0 HETATM 105 C UNK 0 7.680 2.544 6.693 0.00 0.00 C+0 HETATM 106 C UNK 0 8.052 1.111 6.573 0.00 0.00 C+0 HETATM 107 C UNK 0 7.073 0.487 5.565 0.00 0.00 C+0 HETATM 108 C UNK 0 6.021 -0.158 6.302 0.00 0.00 C+0 HETATM 109 O UNK 0 6.337 -1.014 7.184 0.00 0.00 O+0 HETATM 110 N UNK 0 4.604 0.042 6.170 0.00 0.00 N+0 HETATM 111 C UNK 0 3.649 -0.656 6.976 0.00 0.00 C+0 HETATM 112 C UNK 0 2.650 0.238 7.676 0.00 0.00 C+0 HETATM 113 O UNK 0 1.891 1.002 6.794 0.00 0.00 O+0 HETATM 114 C UNK 0 2.816 -1.670 6.197 0.00 0.00 C+0 HETATM 115 C UNK 0 3.603 -2.714 5.554 0.00 0.00 C+0 HETATM 116 C UNK 0 3.949 -3.854 6.240 0.00 0.00 C+0 HETATM 117 C UNK 0 4.680 -4.825 5.599 0.00 0.00 C+0 HETATM 118 C UNK 0 5.079 -4.696 4.294 0.00 0.00 C+0 HETATM 119 C UNK 0 4.738 -3.547 3.585 0.00 0.00 C+0 HETATM 120 C UNK 0 4.003 -2.587 4.251 0.00 0.00 C+0 HETATM 121 H UNK 0 -3.732 8.156 0.153 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.914 9.316 -1.171 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.308 8.204 -0.700 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.346 6.405 -1.920 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.906 7.831 -2.848 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.498 8.203 -2.002 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.804 9.055 -1.141 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.905 8.883 -2.954 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.191 7.281 0.090 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.127 5.423 2.241 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.677 3.344 0.560 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.681 3.555 2.343 0.00 0.00 H+0 HETATM 133 H UNK 0 0.289 5.553 0.198 0.00 0.00 H+0 HETATM 134 H UNK 0 1.690 3.480 0.572 0.00 0.00 H+0 HETATM 135 H UNK 0 2.505 5.050 0.821 0.00 0.00 H+0 HETATM 136 H UNK 0 1.929 4.027 2.239 0.00 0.00 H+0 HETATM 137 H UNK 0 1.250 6.642 2.357 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.574 6.731 2.250 0.00 0.00 H+0 HETATM 139 H UNK 0 0.129 5.494 3.286 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.642 3.466 0.629 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.326 2.299 2.252 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.155 1.153 1.606 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.379 0.909 4.196 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.663 -0.830 7.163 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.751 0.490 6.702 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.116 0.502 5.996 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.832 -2.059 6.460 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.425 -0.444 6.082 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.562 -3.023 4.485 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.844 -1.906 5.082 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.918 -1.375 3.688 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.973 -2.339 5.598 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.486 -5.112 4.981 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.219 -5.037 4.572 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.046 -6.056 3.570 0.00 0.00 H+0 HETATM 156 H UNK 0 0.084 -3.172 2.608 0.00 0.00 H+0 HETATM 157 H UNK 0 0.112 -4.425 3.955 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.399 -2.770 4.303 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.920 -3.692 1.418 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.211 -7.096 -0.139 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.920 -5.558 0.437 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.769 -5.856 -1.374 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.935 -3.253 -0.294 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.209 -4.005 -1.789 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.958 -4.048 -1.570 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.348 -6.910 -0.591 0.00 0.00 H+0 HETATM 167 H UNK 0 0.733 -8.766 -2.257 0.00 0.00 H+0 HETATM 168 H UNK 0 1.622 -7.779 -3.492 0.00 0.00 H+0 HETATM 169 H UNK 0 1.179 -7.000 -1.960 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.752 -9.369 -4.120 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.691 -8.953 -2.650 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.210 -8.251 -4.190 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.502 -7.112 -5.459 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.025 -4.305 -6.262 0.00 0.00 H+0 HETATM 175 H UNK 0 2.607 -5.805 -6.153 0.00 0.00 H+0 HETATM 176 H UNK 0 1.120 -6.339 -6.997 0.00 0.00 H+0 HETATM 177 H UNK 0 0.333 -5.134 -9.005 0.00 0.00 H+0 HETATM 178 H UNK 0 0.877 -3.730 -10.908 0.00 0.00 H+0 HETATM 179 H UNK 0 2.995 -2.383 -10.870 0.00 0.00 H+0 HETATM 180 H UNK 0 4.465 -2.501 -8.938 0.00 0.00 H+0 HETATM 181 H UNK 0 3.930 -3.893 -7.026 0.00 0.00 H+0 HETATM 182 H UNK 0 2.441 -3.558 -4.671 0.00 0.00 H+0 HETATM 183 H UNK 0 1.554 -0.043 -5.694 0.00 0.00 H+0 HETATM 184 H UNK 0 2.366 -0.961 -4.398 0.00 0.00 H+0 HETATM 185 H UNK 0 3.099 -0.995 -6.006 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.421 5.713 -3.943 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.024 5.890 -4.865 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.532 6.341 -5.856 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.527 4.976 -6.404 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.105 3.278 -3.112 0.00 0.00 H+0 HETATM 191 H UNK 0 0.170 4.120 -3.974 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.626 2.793 -4.825 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.184 3.893 -7.820 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.862 2.330 -7.234 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.409 2.746 -9.039 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.615 1.960 -9.534 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.161 1.419 -7.499 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.423 0.175 -7.766 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.992 1.090 -6.409 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.878 1.817 -3.283 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.712 -0.973 -3.344 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.882 -1.369 -1.247 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.638 0.223 -1.334 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.854 -2.052 -3.402 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.701 -0.505 -3.589 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.709 -3.310 -2.657 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.311 -1.674 -2.959 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.351 -1.800 -1.649 0.00 0.00 H+0 HETATM 209 H UNK 0 1.774 -2.380 0.951 0.00 0.00 H+0 HETATM 210 H UNK 0 0.334 -2.780 0.054 0.00 0.00 H+0 HETATM 211 H UNK 0 1.788 -2.642 -0.901 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.625 -1.083 1.361 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.325 0.620 0.990 0.00 0.00 H+0 HETATM 214 H UNK 0 0.718 -0.720 3.180 0.00 0.00 H+0 HETATM 215 H UNK 0 2.077 -0.781 2.075 0.00 0.00 H+0 HETATM 216 H UNK 0 1.304 0.814 2.559 0.00 0.00 H+0 HETATM 217 H UNK 0 3.857 -2.050 -0.005 0.00 0.00 H+0 HETATM 218 H UNK 0 4.479 -0.934 1.277 0.00 0.00 H+0 HETATM 219 H UNK 0 5.463 -1.561 -1.472 0.00 0.00 H+0 HETATM 220 H UNK 0 7.081 -1.927 -0.141 0.00 0.00 H+0 HETATM 221 H UNK 0 6.356 1.100 -1.043 0.00 0.00 H+0 HETATM 222 H UNK 0 5.184 0.567 -2.257 0.00 0.00 H+0 HETATM 223 H UNK 0 3.797 1.976 -0.970 0.00 0.00 H+0 HETATM 224 H UNK 0 6.333 2.739 0.382 0.00 0.00 H+0 HETATM 225 H UNK 0 4.310 3.855 2.299 0.00 0.00 H+0 HETATM 226 H UNK 0 5.382 4.653 3.450 0.00 0.00 H+0 HETATM 227 H UNK 0 4.539 3.112 3.924 0.00 0.00 H+0 HETATM 228 H UNK 0 7.750 3.981 3.409 0.00 0.00 H+0 HETATM 229 H UNK 0 7.231 4.632 1.837 0.00 0.00 H+0 HETATM 230 H UNK 0 8.253 3.108 1.966 0.00 0.00 H+0 HETATM 231 H UNK 0 6.531 3.726 5.298 0.00 0.00 H+0 HETATM 232 H UNK 0 5.618 2.485 6.286 0.00 0.00 H+0 HETATM 233 H UNK 0 7.311 2.774 7.733 0.00 0.00 H+0 HETATM 234 H UNK 0 8.525 3.222 6.506 0.00 0.00 H+0 HETATM 235 H UNK 0 9.095 0.935 6.240 0.00 0.00 H+0 HETATM 236 H UNK 0 7.938 0.619 7.564 0.00 0.00 H+0 HETATM 237 H UNK 0 7.632 -0.252 4.988 0.00 0.00 H+0 HETATM 238 H UNK 0 4.285 0.713 5.457 0.00 0.00 H+0 HETATM 239 H UNK 0 4.140 -1.254 7.785 0.00 0.00 H+0 HETATM 240 H UNK 0 3.114 0.878 8.438 0.00 0.00 H+0 HETATM 241 H UNK 0 1.922 -0.453 8.183 0.00 0.00 H+0 HETATM 242 H UNK 0 2.050 0.821 5.854 0.00 0.00 H+0 HETATM 243 H UNK 0 2.131 -1.172 5.461 0.00 0.00 H+0 HETATM 244 H UNK 0 2.112 -2.127 6.950 0.00 0.00 H+0 HETATM 245 H UNK 0 3.678 -4.037 7.269 0.00 0.00 H+0 HETATM 246 H UNK 0 4.957 -5.734 6.150 0.00 0.00 H+0 HETATM 247 H UNK 0 5.659 -5.465 3.797 0.00 0.00 H+0 HETATM 248 H UNK 0 5.033 -3.413 2.557 0.00 0.00 H+0 HETATM 249 H UNK 0 3.760 -1.696 3.655 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 57 CONECT 4 3 126 127 128 CONECT 5 3 6 129 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 130 CONECT 9 8 10 131 132 CONECT 10 9 11 12 133 CONECT 11 10 134 135 136 CONECT 12 10 137 138 139 CONECT 13 8 14 140 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 141 142 CONECT 17 16 18 143 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 24 CONECT 21 20 144 145 146 CONECT 22 20 23 147 148 CONECT 23 22 149 150 151 CONECT 24 20 25 152 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 153 154 155 CONECT 29 27 156 157 158 CONECT 30 27 31 159 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 36 CONECT 34 33 160 161 162 CONECT 35 33 163 164 165 CONECT 36 33 37 166 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 42 CONECT 40 39 167 168 169 CONECT 41 39 170 171 172 CONECT 42 39 43 173 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 53 174 CONECT 46 45 47 175 176 CONECT 47 46 48 52 CONECT 48 47 49 177 CONECT 49 48 50 178 CONECT 50 49 51 179 CONECT 51 50 52 180 CONECT 52 51 47 181 CONECT 53 45 54 182 CONECT 54 53 55 56 CONECT 55 54 183 184 185 CONECT 56 54 CONECT 57 3 58 59 CONECT 58 57 CONECT 59 57 60 186 CONECT 60 59 61 62 63 CONECT 61 60 187 188 189 CONECT 62 60 190 191 192 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 193 194 CONECT 67 66 68 69 195 CONECT 68 67 196 CONECT 69 67 70 197 198 CONECT 70 69 71 65 199 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 200 CONECT 74 73 75 80 201 CONECT 75 74 76 202 203 CONECT 76 75 77 204 205 CONECT 77 76 78 79 CONECT 78 77 206 207 CONECT 79 77 CONECT 80 74 81 82 CONECT 81 80 CONECT 82 80 83 208 CONECT 83 82 84 85 87 CONECT 84 83 209 210 211 CONECT 85 83 86 212 213 CONECT 86 85 214 215 216 CONECT 87 83 88 89 CONECT 88 87 CONECT 89 87 90 94 CONECT 90 89 91 217 218 CONECT 91 90 92 93 219 CONECT 92 91 220 CONECT 93 91 94 221 222 CONECT 94 93 95 89 223 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 224 CONECT 98 97 99 100 101 CONECT 99 98 225 226 227 CONECT 100 98 228 229 230 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 107 CONECT 104 103 105 231 232 CONECT 105 104 106 233 234 CONECT 106 105 107 235 236 CONECT 107 106 108 103 237 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 238 CONECT 111 110 112 114 239 CONECT 112 111 113 240 241 CONECT 113 112 242 CONECT 114 111 115 243 244 CONECT 115 114 116 120 CONECT 116 115 117 245 CONECT 117 116 118 246 CONECT 118 117 119 247 CONECT 119 118 120 248 CONECT 120 119 115 249 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 2 CONECT 126 4 CONECT 127 4 CONECT 128 4 CONECT 129 5 CONECT 130 8 CONECT 131 9 CONECT 132 9 CONECT 133 10 CONECT 134 11 CONECT 135 11 CONECT 136 11 CONECT 137 12 CONECT 138 12 CONECT 139 12 CONECT 140 13 CONECT 141 16 CONECT 142 16 CONECT 143 17 CONECT 144 21 CONECT 145 21 CONECT 146 21 CONECT 147 22 CONECT 148 22 CONECT 149 23 CONECT 150 23 CONECT 151 23 CONECT 152 24 CONECT 153 28 CONECT 154 28 CONECT 155 28 CONECT 156 29 CONECT 157 29 CONECT 158 29 CONECT 159 30 CONECT 160 34 CONECT 161 34 CONECT 162 34 CONECT 163 35 CONECT 164 35 CONECT 165 35 CONECT 166 36 CONECT 167 40 CONECT 168 40 CONECT 169 40 CONECT 170 41 CONECT 171 41 CONECT 172 41 CONECT 173 42 CONECT 174 45 CONECT 175 46 CONECT 176 46 CONECT 177 48 CONECT 178 49 CONECT 179 50 CONECT 180 51 CONECT 181 52 CONECT 182 53 CONECT 183 55 CONECT 184 55 CONECT 185 55 CONECT 186 59 CONECT 187 61 CONECT 188 61 CONECT 189 61 CONECT 190 62 CONECT 191 62 CONECT 192 62 CONECT 193 66 CONECT 194 66 CONECT 195 67 CONECT 196 68 CONECT 197 69 CONECT 198 69 CONECT 199 70 CONECT 200 73 CONECT 201 74 CONECT 202 75 CONECT 203 75 CONECT 204 76 CONECT 205 76 CONECT 206 78 CONECT 207 78 CONECT 208 82 CONECT 209 84 CONECT 210 84 CONECT 211 84 CONECT 212 85 CONECT 213 85 CONECT 214 86 CONECT 215 86 CONECT 216 86 CONECT 217 90 CONECT 218 90 CONECT 219 91 CONECT 220 92 CONECT 221 93 CONECT 222 93 CONECT 223 94 CONECT 224 97 CONECT 225 99 CONECT 226 99 CONECT 227 99 CONECT 228 100 CONECT 229 100 CONECT 230 100 CONECT 231 104 CONECT 232 104 CONECT 233 105 CONECT 234 105 CONECT 235 106 CONECT 236 106 CONECT 237 107 CONECT 238 110 CONECT 239 111 CONECT 240 112 CONECT 241 112 CONECT 242 113 CONECT 243 114 CONECT 244 114 CONECT 245 116 CONECT 246 117 CONECT 247 118 CONECT 248 119 CONECT 249 120 MASTER 0 0 0 0 0 0 0 0 249 0 506 0 END SMILES for NP0003667 (Cephaibol B)[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])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 NP0003667 (Cephaibol B)InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,81-,82-,83-/m1/s1 3D Structure for NP0003667 (Cephaibol B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H129N17O20 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1685.0440 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1683.95998 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-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-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-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)(CC)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/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGKRSIOCIYNNHE-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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| Species Where Detected |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015499 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19232448 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21129157 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
