Showing NP-Card for Chrysaibol (NP0007938)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:33:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007938 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chrysaibol | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chrysaibol is found in Sepedonium and Sepedonium chrysospermum. Chrysaibol was first documented in 2008 (PMID: 18702471). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-4-methylpentylidene]amino}-3-methylbutylidene]amino}-N-[1-({1-[(1-{[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-({1-[(2S)-2-{[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(2S)-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007938 (Chrysaibol)
Mrv1652307012119533D
240242 0 0 0 0 999 V2000
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115240 1 0 0 0 0
M END
3D MOL for NP0007938 (Chrysaibol)
RDKit 3D
240242 0 0 0 0 0 0 0 0999 V2000
-11.5126 3.7462 3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9620 5.1507 1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007938 (Chrysaibol)
Mrv1652307012119533D
240242 0 0 0 0 999 V2000
-11.5126 3.7462 3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3520 -4.3744 4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
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114237 1 0 0 0 0
115238 1 0 0 0 0
115239 1 0 0 0 0
115240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007938
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(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])(N([H])C(=O)[C@@]([H])(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])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)(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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)/t42-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
> <INCHI_KEY>
IPCNUNZLKUHWAZ-WGRFOCSXSA-N
> <FORMULA>
C77H125N19O19
> <MOLECULAR_WEIGHT>
1620.961
> <EXACT_MASS>
1619.939912881
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
171.67645596362064
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-({1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-3-methylbutanamido]butanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]pentanediamide
> <JCHEM_LOGP>
-4.051620380000002
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.780267354137498
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.396510943540768
> <JCHEM_POLAR_SURFACE_AREA>
592.9999999999999
> <JCHEM_REFRACTIVITY>
418.09230000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-({1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-3-methylbutanamido]butanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007938 (Chrysaibol)
RDKit 3D
240242 0 0 0 0 0 0 0 0999 V2000
-11.5126 3.7462 3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7770 4.0806 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4688 4.5819 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3951 3.8528 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6788 4.1640 0.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8084 5.3568 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7724 5.4668 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 5.2354 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 5.5042 2.6764 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 5.9125 3.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8282 6.3245 4.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9704 6.7215 5.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1529 6.6992 4.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1652 6.2945 3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0264 5.9004 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1739 2.9436 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9516 1.9545 -0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9168 2.8549 -0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 1.7732 -1.5144 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8661 2.0524 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0282 1.8601 -2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4831 0.3944 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3123 0.0606 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -0.6289 -1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 -2.0365 -1.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8842 -2.7646 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -2.1327 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -2.6999 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 -2.1428 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -3.8590 -2.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -4.3059 -2.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6050 -5.4932 -3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -5.9884 -3.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4339 -6.3831 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -7.2541 -4.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 -3.1090 -3.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -2.6306 -4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -2.7734 -2.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -1.8746 -2.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2642 -1.1050 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -0.5323 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.8940 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 -0.0187 1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0999 -0.9816 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3750 -0.2873 3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 0.8639 2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 1.6750 4.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 1.1473 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 0.2996 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -0.6166 2.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 1.6464 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 2.2759 3.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9782 2.1582 4.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 1.5615 3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 3.6566 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 3.7677 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 4.7868 3.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 6.1425 2.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9188 6.2912 2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 7.1582 3.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 6.2735 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 5.1507 1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 7.3291 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 6.9867 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3072 8.2976 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3433 6.2696 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 6.2809 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 6.9692 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4415 5.0971 -1.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 4.4872 -2.7932 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7836 5.0914 -2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 4.5431 -3.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 4.8009 -4.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9360 4.4067 -5.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 5.2971 -5.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 3.0442 -2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 2.5861 -1.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 2.0368 -3.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 0.6457 -3.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7426 -0.2565 -4.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -0.3528 -5.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4378 -1.3621 -6.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1575 -0.8986 -4.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 0.1146 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 0.8676 -1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 -1.1732 -1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 -1.8814 -0.6608 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8905 -2.1152 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 -1.0019 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 -3.1852 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -3.7634 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 -3.9090 0.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 -3.4460 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 -4.4810 3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -5.7520 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 -5.2220 1.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9054 -5.3237 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 -4.3469 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -6.5625 1.5817 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -6.8758 1.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7604 -8.3244 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -8.9680 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -8.4721 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -9.3202 0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -7.3934 0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -6.6127 3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -6.3326 4.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 -6.6732 3.8131 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -6.4248 5.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8251 -5.2553 5.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -7.6245 5.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 -7.9808 5.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -0.9160 -3.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2295 -1.7167 -4.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007938 (Chrysaibol)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 -11.513 3.746 3.045 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.777 4.081 1.785 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.469 4.582 0.854 0.00 0.00 O+0 HETATM 4 N UNK 0 -9.395 3.853 1.639 0.00 0.00 N+0 HETATM 5 C UNK 0 -8.679 4.164 0.455 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.808 5.357 0.491 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.772 5.467 1.502 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.432 5.235 1.465 0.00 0.00 C+0 HETATM 9 N UNK 0 -4.883 5.504 2.676 0.00 0.00 N+0 HETATM 10 C UNK 0 -5.844 5.912 3.511 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.828 6.324 4.850 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.970 6.721 5.506 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.153 6.699 4.786 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.165 6.295 3.470 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.026 5.900 2.818 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.174 2.944 -0.217 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.952 1.954 -0.224 0.00 0.00 O+0 HETATM 18 N UNK 0 -6.917 2.855 -0.825 0.00 0.00 N+0 HETATM 19 C UNK 0 -6.343 1.773 -1.514 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.866 2.052 -1.851 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.028 1.860 -2.945 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.483 0.394 -1.073 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.312 0.061 -0.207 0.00 0.00 O+0 HETATM 24 N UNK 0 -5.668 -0.629 -1.629 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.705 -2.037 -1.365 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.884 -2.765 -1.922 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.945 -2.133 0.196 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.443 -2.700 -1.649 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.404 -2.143 -1.124 0.00 0.00 O+0 HETATM 30 N UNK 0 -4.177 -3.859 -2.417 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.767 -4.306 -2.498 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.605 -5.493 -3.342 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.218 -5.988 -3.579 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.434 -6.383 -2.370 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.333 -7.254 -4.451 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.933 -3.109 -3.021 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.401 -2.631 -4.056 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.858 -2.773 -2.295 0.00 0.00 N+0 HETATM 39 C UNK 0 0.269 -1.875 -2.232 0.00 0.00 C+0 HETATM 40 C UNK 0 0.264 -1.105 -0.998 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.858 -0.532 -0.721 0.00 0.00 O+0 HETATM 42 N UNK 0 1.299 -0.894 -0.054 0.00 0.00 N+0 HETATM 43 C UNK 0 0.977 -0.019 1.073 0.00 0.00 C+0 HETATM 44 C UNK 0 0.100 -0.982 1.967 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.375 -0.287 3.191 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.251 0.864 2.978 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.662 1.675 4.055 0.00 0.00 N+0 HETATM 48 O UNK 0 -1.651 1.147 1.829 0.00 0.00 O+0 HETATM 49 C UNK 0 2.088 0.300 1.978 0.00 0.00 C+0 HETATM 50 O UNK 0 2.771 -0.617 2.444 0.00 0.00 O+0 HETATM 51 N UNK 0 2.329 1.646 2.288 0.00 0.00 N+0 HETATM 52 C UNK 0 3.264 2.276 3.172 0.00 0.00 C+0 HETATM 53 C UNK 0 2.978 2.158 4.627 0.00 0.00 C+0 HETATM 54 C UNK 0 4.648 1.562 3.024 0.00 0.00 C+0 HETATM 55 C UNK 0 3.444 3.657 2.727 0.00 0.00 C+0 HETATM 56 O UNK 0 3.770 3.768 1.485 0.00 0.00 O+0 HETATM 57 N UNK 0 3.277 4.787 3.496 0.00 0.00 N+0 HETATM 58 C UNK 0 3.428 6.143 2.929 0.00 0.00 C+0 HETATM 59 C UNK 0 4.919 6.291 2.544 0.00 0.00 C+0 HETATM 60 C UNK 0 3.098 7.158 3.938 0.00 0.00 C+0 HETATM 61 C UNK 0 2.605 6.274 1.720 0.00 0.00 C+0 HETATM 62 O UNK 0 1.962 5.151 1.456 0.00 0.00 O+0 HETATM 63 N UNK 0 2.405 7.329 0.833 0.00 0.00 N+0 HETATM 64 C UNK 0 1.562 6.987 -0.353 0.00 0.00 C+0 HETATM 65 C UNK 0 1.307 8.298 -1.053 0.00 0.00 C+0 HETATM 66 C UNK 0 0.343 6.270 -0.068 0.00 0.00 C+0 HETATM 67 C UNK 0 2.562 6.281 -1.276 0.00 0.00 C+0 HETATM 68 O UNK 0 3.656 6.969 -1.407 0.00 0.00 O+0 HETATM 69 N UNK 0 2.442 5.097 -1.920 0.00 0.00 N+0 HETATM 70 C UNK 0 3.412 4.487 -2.793 0.00 0.00 C+0 HETATM 71 C UNK 0 4.784 5.091 -2.448 0.00 0.00 C+0 HETATM 72 C UNK 0 5.915 4.543 -3.282 0.00 0.00 C+0 HETATM 73 C UNK 0 5.782 4.801 -4.723 0.00 0.00 C+0 HETATM 74 N UNK 0 6.936 4.407 -5.526 0.00 0.00 N+0 HETATM 75 O UNK 0 4.837 5.297 -5.332 0.00 0.00 O+0 HETATM 76 C UNK 0 3.423 3.044 -2.743 0.00 0.00 C+0 HETATM 77 O UNK 0 2.600 2.586 -1.815 0.00 0.00 O+0 HETATM 78 N UNK 0 4.085 2.037 -3.419 0.00 0.00 N+0 HETATM 79 C UNK 0 3.879 0.646 -3.095 0.00 0.00 C+0 HETATM 80 C UNK 0 3.743 -0.257 -4.248 0.00 0.00 C+0 HETATM 81 C UNK 0 4.885 -0.353 -5.210 0.00 0.00 C+0 HETATM 82 C UNK 0 4.438 -1.362 -6.297 0.00 0.00 C+0 HETATM 83 C UNK 0 6.157 -0.899 -4.663 0.00 0.00 C+0 HETATM 84 C UNK 0 4.924 0.115 -2.141 0.00 0.00 C+0 HETATM 85 O UNK 0 5.882 0.868 -1.916 0.00 0.00 O+0 HETATM 86 N UNK 0 4.703 -1.173 -1.597 0.00 0.00 N+0 HETATM 87 C UNK 0 5.529 -1.881 -0.661 0.00 0.00 C+0 HETATM 88 C UNK 0 6.891 -2.115 -1.345 0.00 0.00 C+0 HETATM 89 C UNK 0 5.841 -1.002 0.516 0.00 0.00 C+0 HETATM 90 C UNK 0 4.947 -3.185 -0.377 0.00 0.00 C+0 HETATM 91 O UNK 0 4.394 -3.763 -1.371 0.00 0.00 O+0 HETATM 92 N UNK 0 4.904 -3.909 0.854 0.00 0.00 N+0 HETATM 93 C UNK 0 5.418 -3.446 2.135 0.00 0.00 C+0 HETATM 94 C UNK 0 4.991 -4.481 3.180 0.00 0.00 C+0 HETATM 95 C UNK 0 4.968 -5.752 2.337 0.00 0.00 C+0 HETATM 96 C UNK 0 4.367 -5.222 1.032 0.00 0.00 C+0 HETATM 97 C UNK 0 2.905 -5.324 1.213 0.00 0.00 C+0 HETATM 98 O UNK 0 2.174 -4.347 1.047 0.00 0.00 O+0 HETATM 99 N UNK 0 2.360 -6.563 1.582 0.00 0.00 N+0 HETATM 100 C UNK 0 0.956 -6.876 1.810 0.00 0.00 C+0 HETATM 101 C UNK 0 0.760 -8.324 1.545 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.540 -8.968 1.714 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.681 -8.472 0.931 0.00 0.00 C+0 HETATM 104 N UNK 0 -2.841 -9.320 0.844 0.00 0.00 N+0 HETATM 105 O UNK 0 -1.768 -7.393 0.330 0.00 0.00 O+0 HETATM 106 C UNK 0 0.700 -6.613 3.281 0.00 0.00 C+0 HETATM 107 O UNK 0 1.688 -6.333 4.016 0.00 0.00 O+0 HETATM 108 N UNK 0 -0.613 -6.673 3.813 0.00 0.00 N+0 HETATM 109 C UNK 0 -0.859 -6.425 5.214 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.825 -5.255 5.317 0.00 0.00 C+0 HETATM 111 C UNK 0 -1.504 -7.625 5.891 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.715 -7.981 5.349 0.00 0.00 O+0 HETATM 113 C UNK 0 0.160 -0.916 -3.442 0.00 0.00 C+0 HETATM 114 C UNK 0 0.230 -1.717 -4.704 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.119 -0.146 -3.383 0.00 0.00 C+0 HETATM 116 H UNK 0 -12.185 4.564 3.284 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.058 2.785 2.948 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.808 3.615 3.891 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.874 3.426 2.453 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.566 4.539 -0.263 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.499 6.263 0.536 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.361 5.469 -0.537 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.819 4.888 0.638 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.873 5.423 2.940 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.869 6.322 5.369 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.901 7.030 6.530 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.068 7.013 5.311 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.113 6.297 2.952 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.318 3.775 -0.756 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.690 3.161 -1.877 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.616 1.655 -2.844 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.191 1.555 -1.110 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.045 1.473 -2.802 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.003 2.910 -3.282 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.416 1.264 -3.637 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.933 -0.325 -2.333 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.825 -2.958 -3.011 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.933 -3.772 -1.411 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.832 -2.256 -1.628 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.409 -1.259 0.603 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.001 -2.124 0.395 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.449 -3.069 0.532 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.883 -4.418 -2.929 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.445 -4.434 -1.456 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.150 -6.381 -2.870 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.128 -5.413 -4.331 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.608 -5.289 -4.204 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.559 -7.455 -2.096 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.633 -5.765 -1.493 0.00 0.00 H+0 HETATM 150 H UNK 0 0.673 -6.287 -2.613 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.387 -8.093 -3.736 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.451 -7.322 -5.106 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.261 -7.218 -5.062 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.766 -3.410 -1.355 0.00 0.00 H+0 HETATM 155 H UNK 0 1.231 -2.398 -2.476 0.00 0.00 H+0 HETATM 156 H UNK 0 2.236 -1.296 -0.101 0.00 0.00 H+0 HETATM 157 H UNK 0 0.332 0.803 0.778 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.705 -1.404 1.394 0.00 0.00 H+0 HETATM 159 H UNK 0 0.807 -1.778 2.277 0.00 0.00 H+0 HETATM 160 H UNK 0 0.442 0.026 3.881 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.956 -1.032 3.786 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.053 1.829 4.887 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.597 2.164 4.068 0.00 0.00 H+0 HETATM 164 H UNK 0 1.677 2.385 1.758 0.00 0.00 H+0 HETATM 165 H UNK 0 3.214 1.137 5.016 0.00 0.00 H+0 HETATM 166 H UNK 0 3.643 2.869 5.182 0.00 0.00 H+0 HETATM 167 H UNK 0 1.934 2.357 4.901 0.00 0.00 H+0 HETATM 168 H UNK 0 4.589 0.511 3.248 0.00 0.00 H+0 HETATM 169 H UNK 0 5.272 2.037 3.814 0.00 0.00 H+0 HETATM 170 H UNK 0 5.004 1.848 2.029 0.00 0.00 H+0 HETATM 171 H UNK 0 3.038 4.730 4.500 0.00 0.00 H+0 HETATM 172 H UNK 0 5.056 7.343 2.231 0.00 0.00 H+0 HETATM 173 H UNK 0 5.186 5.619 1.703 0.00 0.00 H+0 HETATM 174 H UNK 0 5.517 6.126 3.448 0.00 0.00 H+0 HETATM 175 H UNK 0 3.583 8.152 3.754 0.00 0.00 H+0 HETATM 176 H UNK 0 1.988 7.376 3.947 0.00 0.00 H+0 HETATM 177 H UNK 0 3.323 6.819 4.989 0.00 0.00 H+0 HETATM 178 H UNK 0 2.756 8.249 0.931 0.00 0.00 H+0 HETATM 179 H UNK 0 0.540 8.921 -0.574 0.00 0.00 H+0 HETATM 180 H UNK 0 0.956 8.121 -2.093 0.00 0.00 H+0 HETATM 181 H UNK 0 2.226 8.954 -1.083 0.00 0.00 H+0 HETATM 182 H UNK 0 0.413 5.181 -0.286 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.577 6.712 -0.567 0.00 0.00 H+0 HETATM 184 H UNK 0 0.027 6.309 1.027 0.00 0.00 H+0 HETATM 185 H UNK 0 1.550 4.522 -1.799 0.00 0.00 H+0 HETATM 186 H UNK 0 3.229 4.879 -3.804 0.00 0.00 H+0 HETATM 187 H UNK 0 4.722 6.164 -2.846 0.00 0.00 H+0 HETATM 188 H UNK 0 5.016 5.048 -1.408 0.00 0.00 H+0 HETATM 189 H UNK 0 6.820 5.122 -2.946 0.00 0.00 H+0 HETATM 190 H UNK 0 6.119 3.516 -3.016 0.00 0.00 H+0 HETATM 191 H UNK 0 6.788 4.048 -6.487 0.00 0.00 H+0 HETATM 192 H UNK 0 7.901 4.479 -5.158 0.00 0.00 H+0 HETATM 193 H UNK 0 4.733 2.209 -4.207 0.00 0.00 H+0 HETATM 194 H UNK 0 2.952 0.616 -2.474 0.00 0.00 H+0 HETATM 195 H UNK 0 3.488 -1.292 -3.916 0.00 0.00 H+0 HETATM 196 H UNK 0 2.861 0.056 -4.900 0.00 0.00 H+0 HETATM 197 H UNK 0 5.079 0.588 -5.750 0.00 0.00 H+0 HETATM 198 H UNK 0 3.367 -1.294 -6.504 0.00 0.00 H+0 HETATM 199 H UNK 0 5.109 -1.344 -7.163 0.00 0.00 H+0 HETATM 200 H UNK 0 4.581 -2.367 -5.816 0.00 0.00 H+0 HETATM 201 H UNK 0 5.957 -1.801 -4.038 0.00 0.00 H+0 HETATM 202 H UNK 0 6.723 -1.327 -5.547 0.00 0.00 H+0 HETATM 203 H UNK 0 6.835 -0.173 -4.228 0.00 0.00 H+0 HETATM 204 H UNK 0 3.810 -1.664 -1.937 0.00 0.00 H+0 HETATM 205 H UNK 0 7.123 -1.162 -1.869 0.00 0.00 H+0 HETATM 206 H UNK 0 6.829 -2.903 -2.094 0.00 0.00 H+0 HETATM 207 H UNK 0 7.684 -2.234 -0.578 0.00 0.00 H+0 HETATM 208 H UNK 0 6.614 -1.385 1.196 0.00 0.00 H+0 HETATM 209 H UNK 0 4.939 -0.592 0.979 0.00 0.00 H+0 HETATM 210 H UNK 0 6.342 -0.079 0.068 0.00 0.00 H+0 HETATM 211 H UNK 0 4.979 -2.507 2.469 0.00 0.00 H+0 HETATM 212 H UNK 0 6.533 -3.487 2.175 0.00 0.00 H+0 HETATM 213 H UNK 0 4.013 -4.255 3.617 0.00 0.00 H+0 HETATM 214 H UNK 0 5.726 -4.621 3.974 0.00 0.00 H+0 HETATM 215 H UNK 0 4.270 -6.431 2.853 0.00 0.00 H+0 HETATM 216 H UNK 0 5.962 -6.162 2.162 0.00 0.00 H+0 HETATM 217 H UNK 0 4.704 -5.919 0.207 0.00 0.00 H+0 HETATM 218 H UNK 0 3.014 -7.394 1.707 0.00 0.00 H+0 HETATM 219 H UNK 0 0.261 -6.211 1.303 0.00 0.00 H+0 HETATM 220 H UNK 0 1.115 -8.579 0.487 0.00 0.00 H+0 HETATM 221 H UNK 0 1.555 -8.900 2.151 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.418 -10.056 1.353 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.848 -9.130 2.778 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.966 -10.028 0.105 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.576 -9.207 1.569 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.428 -6.880 3.199 0.00 0.00 H+0 HETATM 227 H UNK 0 0.060 -6.204 5.769 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.064 -4.982 6.356 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.352 -4.374 4.814 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.768 -5.529 4.782 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.775 -8.431 5.992 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.720 -7.257 6.942 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.484 -7.873 5.968 0.00 0.00 H+0 HETATM 234 H UNK 0 1.016 -0.196 -3.380 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.540 -1.483 -5.451 0.00 0.00 H+0 HETATM 236 H UNK 0 1.259 -1.619 -5.173 0.00 0.00 H+0 HETATM 237 H UNK 0 0.179 -2.796 -4.452 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.890 -0.505 -2.706 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.843 0.909 -3.019 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.490 0.076 -4.437 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 119 CONECT 5 4 6 16 120 CONECT 6 5 7 121 122 CONECT 7 6 8 15 CONECT 8 7 9 123 CONECT 9 8 10 124 CONECT 10 9 11 15 CONECT 11 10 12 125 CONECT 12 11 13 126 CONECT 13 12 14 127 CONECT 14 13 15 128 CONECT 15 14 7 10 CONECT 16 5 17 18 CONECT 17 16 CONECT 18 16 19 129 CONECT 19 18 20 21 22 CONECT 20 19 130 131 132 CONECT 21 19 133 134 135 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 136 CONECT 25 24 26 27 28 CONECT 26 25 137 138 139 CONECT 27 25 140 141 142 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 143 CONECT 31 30 32 36 144 CONECT 32 31 33 145 146 CONECT 33 32 34 35 147 CONECT 34 33 148 149 150 CONECT 35 33 151 152 153 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 154 CONECT 39 38 40 113 155 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 156 CONECT 43 42 44 49 157 CONECT 44 43 45 158 159 CONECT 45 44 46 160 161 CONECT 46 45 47 48 CONECT 47 46 162 163 CONECT 48 46 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 164 CONECT 52 51 53 54 55 CONECT 53 52 165 166 167 CONECT 54 52 168 169 170 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 171 CONECT 58 57 59 60 61 CONECT 59 58 172 173 174 CONECT 60 58 175 176 177 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 178 CONECT 64 63 65 66 67 CONECT 65 64 179 180 181 CONECT 66 64 182 183 184 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 185 CONECT 70 69 71 76 186 CONECT 71 70 72 187 188 CONECT 72 71 73 189 190 CONECT 73 72 74 75 CONECT 74 73 191 192 CONECT 75 73 CONECT 76 70 77 78 CONECT 77 76 CONECT 78 76 79 193 CONECT 79 78 80 84 194 CONECT 80 79 81 195 196 CONECT 81 80 82 83 197 CONECT 82 81 198 199 200 CONECT 83 81 201 202 203 CONECT 84 79 85 86 CONECT 85 84 CONECT 86 84 87 204 CONECT 87 86 88 89 90 CONECT 88 87 205 206 207 CONECT 89 87 208 209 210 CONECT 90 87 91 92 CONECT 91 90 CONECT 92 90 93 96 CONECT 93 92 94 211 212 CONECT 94 93 95 213 214 CONECT 95 94 96 215 216 CONECT 96 95 97 92 217 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 218 CONECT 100 99 101 106 219 CONECT 101 100 102 220 221 CONECT 102 101 103 222 223 CONECT 103 102 104 105 CONECT 104 103 224 225 CONECT 105 103 CONECT 106 100 107 108 CONECT 107 106 CONECT 108 106 109 226 CONECT 109 108 110 111 227 CONECT 110 109 228 229 230 CONECT 111 109 112 231 232 CONECT 112 111 233 CONECT 113 39 114 115 234 CONECT 114 113 235 236 237 CONECT 115 113 238 239 240 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 4 CONECT 120 5 CONECT 121 6 CONECT 122 6 CONECT 123 8 CONECT 124 9 CONECT 125 11 CONECT 126 12 CONECT 127 13 CONECT 128 14 CONECT 129 18 CONECT 130 20 CONECT 131 20 CONECT 132 20 CONECT 133 21 CONECT 134 21 CONECT 135 21 CONECT 136 24 CONECT 137 26 CONECT 138 26 CONECT 139 26 CONECT 140 27 CONECT 141 27 CONECT 142 27 CONECT 143 30 CONECT 144 31 CONECT 145 32 CONECT 146 32 CONECT 147 33 CONECT 148 34 CONECT 149 34 CONECT 150 34 CONECT 151 35 CONECT 152 35 CONECT 153 35 CONECT 154 38 CONECT 155 39 CONECT 156 42 CONECT 157 43 CONECT 158 44 CONECT 159 44 CONECT 160 45 CONECT 161 45 CONECT 162 47 CONECT 163 47 CONECT 164 51 CONECT 165 53 CONECT 166 53 CONECT 167 53 CONECT 168 54 CONECT 169 54 CONECT 170 54 CONECT 171 57 CONECT 172 59 CONECT 173 59 CONECT 174 59 CONECT 175 60 CONECT 176 60 CONECT 177 60 CONECT 178 63 CONECT 179 65 CONECT 180 65 CONECT 181 65 CONECT 182 66 CONECT 183 66 CONECT 184 66 CONECT 185 69 CONECT 186 70 CONECT 187 71 CONECT 188 71 CONECT 189 72 CONECT 190 72 CONECT 191 74 CONECT 192 74 CONECT 193 78 CONECT 194 79 CONECT 195 80 CONECT 196 80 CONECT 197 81 CONECT 198 82 CONECT 199 82 CONECT 200 82 CONECT 201 83 CONECT 202 83 CONECT 203 83 CONECT 204 86 CONECT 205 88 CONECT 206 88 CONECT 207 88 CONECT 208 89 CONECT 209 89 CONECT 210 89 CONECT 211 93 CONECT 212 93 CONECT 213 94 CONECT 214 94 CONECT 215 95 CONECT 216 95 CONECT 217 96 CONECT 218 99 CONECT 219 100 CONECT 220 101 CONECT 221 101 CONECT 222 102 CONECT 223 102 CONECT 224 104 CONECT 225 104 CONECT 226 108 CONECT 227 109 CONECT 228 110 CONECT 229 110 CONECT 230 110 CONECT 231 111 CONECT 232 111 CONECT 233 112 CONECT 234 113 CONECT 235 114 CONECT 236 114 CONECT 237 114 CONECT 238 115 CONECT 239 115 CONECT 240 115 MASTER 0 0 0 0 0 0 0 0 240 0 484 0 END SMILES for NP0007938 (Chrysaibol)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(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])(N([H])C(=O)[C@@]([H])(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])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)(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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0007938 (Chrysaibol)InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)/t42-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 3D Structure for NP0007938 (Chrysaibol) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H125N19O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1620.9610 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1619.93991 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-({1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-3-methylbutanamido]butanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-({1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-3-methylbutanamido]butanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)CO | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)/t42-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IPCNUNZLKUHWAZ-WGRFOCSXSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA001011 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24709948 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25058082 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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