Showing NP-Card for Trichokonin-Ia (NP0023001)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:08:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023001 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Trichokonin-Ia | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Trichokonin-Ia is found in Trichoderma koningii. It was first documented in 1995 (PMID: 8536339). Based on a literature review very few articles have been published on Trichokonin-Ia. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023001 (Trichokonin-Ia)Mrv1652307042108123D 283284 0 0 0 0 999 V2000 -11.1910 -1.9756 2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9481 -1.3493 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8673 -1.9139 2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9375 -0.2116 1.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6647 0.3405 0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9451 -0.7349 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9375 0.7723 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9251 1.5420 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9858 2.2073 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1159 2.0566 -0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4429 3.2615 -1.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2858 2.8319 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 4.0264 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 3.3326 -2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 5.4458 -2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 6.2566 -2.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0340 5.9374 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 7.7018 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 5.9962 -2.0957 C 0 0 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[H]OC([H])([H])[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@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])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@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)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])[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])(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])C1([H])[H])C([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])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C89H147N23O24/c1-44(2)40-57(70(124)94-50(10)75(129)112-39-29-32-58(112)72(126)103-63(45(3)4)73(127)110-89(24,25)82(136)111-88(22,23)80(134)102-55(34-37-60(91)116)69(123)101-54(33-36-59(90)115)68(122)98-53(43-113)41-52-30-27-26-28-31-52)99-62(118)42-93-76(130)83(12,13)109-74(128)64(46(5)6)104-81(135)87(20,21)108-71(125)56(35-38-61(92)117)100-65(119)47(7)95-78(132)85(16,17)106-67(121)49(9)97-79(133)86(18,19)107-66(120)48(8)96-77(131)84(14,15)105-51(11)114/h26-28,30-31,44-50,53-58,63-64,113H,29,32-43H2,1-25H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,130)(H,94,124)(H,95,132)(H,96,131)(H,97,133)(H,98,122)(H,99,118)(H,100,119)(H,101,123)(H,102,134)(H,103,126)(H,104,135)(H,105,114)(H,106,121)(H,107,120)(H,108,125)(H,109,128)(H,110,127)(H,111,136)/t47-,48+,49-,50-,53+,54+,55+,56+,57+,58-,63+,64+/m0/s1 > <INCHI_KEY> WPBRLKDZISCSTH-UHFFFAOYSA-N > <FORMULA> C89H147N23O24 > <MOLECULAR_WEIGHT> 1923.292 > <EXACT_MASS> 1922.098932705 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 283 > <JCHEM_AVERAGE_POLARIZABILITY> 202.73178581654525 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 23 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-N-[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide > <JCHEM_LOGP> -7.335590651000001 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.758597118211485 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.377241714620139 > <JCHEM_POLAR_SURFACE_AREA> 722.7099999999999 > <JCHEM_REFRACTIVITY> 489.0342000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 54 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-N-[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023001 (Trichokonin-Ia)RDKit 3D 283284 0 0 0 0 0 0 0 0999 V2000 -11.1910 -1.9756 2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9481 -1.3493 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8673 -1.9139 2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9375 -0.2116 1.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6647 0.3405 0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9451 -0.7349 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9375 0.7723 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9251 1.5420 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9858 2.2073 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1159 2.0566 -0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4429 3.2615 -1.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2858 2.8319 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 4.0264 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 3.3326 -2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 5.4458 -2.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 6.2566 -2.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0340 5.9374 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 7.7018 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 5.9962 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 5.0646 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 6.7779 -2.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 6.5315 -1.9422 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3692 6.7094 -2.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 7.1838 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 7.8761 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 6.9862 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 7.5295 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4276 9.0394 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 7.0210 2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 7.0895 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 6.3801 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 7.3654 2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 6.8795 2.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0307 8.0094 3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 5.8934 3.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 5.6561 4.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 5.2130 4.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 4.2604 5.3524 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5034 4.4199 6.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 4.3273 5.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 4.4651 6.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2539 4.5857 6.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 4.4701 7.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 2.8509 4.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 2.6683 3.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.7134 5.6478 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.3651 5.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3778 -0.6668 6.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.2019 4.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 0.1420 4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 0.6489 4.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -0.5889 2.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -0.8948 1.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7509 0.0603 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.9034 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 0.2506 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 1.3101 -1.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4570 1.0535 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 2.6497 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 1.4076 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7735 0.5135 -2.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 2.3915 -3.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 2.2962 -4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 1.0169 -5.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 0.6695 -6.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 0.2143 -5.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -1.0871 -5.8249 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6336 -0.7141 -7.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -1.6196 -8.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5369 -2.8202 -8.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 -0.7499 -9.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -1.9456 -4.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 -1.9051 -3.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -2.7971 -4.7846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.5809 -3.5573 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7990 -3.2629 -3.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -4.9710 -3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -5.0948 -4.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -6.1542 -3.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -7.4912 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -8.1755 -4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -7.5564 -4.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -6.5228 -2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5704 -7.1254 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -7.0625 -0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -7.7492 -1.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -8.3845 0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0529 -7.7878 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -6.5120 0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -8.5746 1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -8.0036 2.2821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8555 -9.0810 2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -7.0752 3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -7.1541 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -7.1383 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -6.3761 1.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -5.4585 0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7930 -4.8884 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 -6.2310 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -4.3888 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -4.7616 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -3.0024 0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.1355 -0.0864 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8118 -2.1361 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -1.4686 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -1.4057 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -0.9329 0.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -1.7744 2.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -0.7831 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -0.6855 -0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 0.3405 0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.7226 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3708 2.5605 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 2.1078 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 2.8989 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 2.7509 -3.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 3.7464 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 2.1647 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 1.2985 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 3.4207 2.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 3.6966 3.4924 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4154 4.4305 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 4.6198 5.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 4.3860 3.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 5.7097 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 5.8069 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 6.9913 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 8.1764 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 8.1082 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 6.8980 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -9.8923 -0.0143 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2993 -10.5138 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -10.3103 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -0.7395 2.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6851 -1.6373 3.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 -1.2834 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0576 -1.7461 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4188 -1.6442 3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0805 -3.0893 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8634 0.1885 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9308 -0.8724 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 -1.7077 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8403 -0.5118 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0869 1.8780 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 0.4760 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4022 0.3184 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2414 1.5619 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1501 3.9197 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2905 3.7336 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3139 2.6129 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 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0 113253 1 0 114254 1 0 114255 1 0 116256 1 0 116257 1 0 120258 1 0 121259 1 1 122260 1 0 122261 1 0 123262 1 0 124263 1 0 124264 1 0 126265 1 0 127266 1 0 128267 1 0 129268 1 0 130269 1 0 131270 1 1 132271 1 0 132272 1 0 132273 1 0 133274 1 0 133275 1 0 133276 1 0 134277 1 1 135278 1 0 135279 1 0 135280 1 0 136281 1 0 136282 1 0 136283 1 0 M END PDB for NP0023001 (Trichokonin-Ia)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -11.191 -1.976 2.809 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.948 -1.349 2.288 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.867 -1.914 2.664 0.00 0.00 O+0 HETATM 4 N UNK 0 -9.938 -0.212 1.434 0.00 0.00 N+0 HETATM 5 C UNK 0 -8.665 0.341 0.966 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.945 -0.735 0.218 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.938 0.772 2.241 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.925 1.542 0.185 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.986 2.207 0.461 0.00 0.00 O+0 HETATM 10 N UNK 0 -8.116 2.057 -0.862 0.00 0.00 N+0 HETATM 11 C UNK 0 -8.443 3.261 -1.581 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.286 2.832 -2.826 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.302 4.026 -2.091 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.299 3.333 -2.474 0.00 0.00 O+0 HETATM 15 N UNK 0 -7.279 5.446 -2.170 0.00 0.00 N+0 HETATM 16 C UNK 0 -6.222 6.257 -2.674 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.034 5.937 -4.196 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.550 7.702 -2.598 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.888 5.996 -2.096 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.753 5.065 -1.279 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.757 6.778 -2.449 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.447 6.532 -1.942 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.369 6.709 -2.982 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.133 7.184 -0.642 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.978 7.876 -0.077 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.853 6.986 -0.086 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.385 7.529 1.161 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.428 9.039 1.175 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.266 7.021 2.288 0.00 0.00 C+0 HETATM 30 C UNK 0 0.993 7.090 1.458 0.00 0.00 C+0 HETATM 31 O UNK 0 1.569 6.380 0.555 0.00 0.00 O+0 HETATM 32 N UNK 0 1.734 7.365 2.622 0.00 0.00 N+0 HETATM 33 C UNK 0 3.091 6.880 2.823 0.00 0.00 C+0 HETATM 34 C UNK 0 4.031 8.009 3.167 0.00 0.00 C+0 HETATM 35 C UNK 0 3.135 5.893 3.931 0.00 0.00 C+0 HETATM 36 O UNK 0 2.082 5.656 4.569 0.00 0.00 O+0 HETATM 37 N UNK 0 4.323 5.213 4.289 0.00 0.00 N+0 HETATM 38 C UNK 0 4.386 4.260 5.352 0.00 0.00 C+0 HETATM 39 C UNK 0 5.503 4.420 6.320 0.00 0.00 C+0 HETATM 40 C UNK 0 6.873 4.327 5.672 0.00 0.00 C+0 HETATM 41 C UNK 0 7.894 4.465 6.723 0.00 0.00 C+0 HETATM 42 N UNK 0 9.254 4.586 6.371 0.00 0.00 N+0 HETATM 43 O UNK 0 7.565 4.470 7.920 0.00 0.00 O+0 HETATM 44 C UNK 0 4.318 2.851 4.808 0.00 0.00 C+0 HETATM 45 O UNK 0 4.216 2.668 3.578 0.00 0.00 O+0 HETATM 46 N UNK 0 4.365 1.713 5.648 0.00 0.00 N+0 HETATM 47 C UNK 0 4.284 0.365 5.125 0.00 0.00 C+0 HETATM 48 C UNK 0 4.378 -0.667 6.228 0.00 0.00 C+0 HETATM 49 C UNK 0 2.924 0.202 4.486 0.00 0.00 C+0 HETATM 50 C UNK 0 5.383 0.142 4.101 0.00 0.00 C+0 HETATM 51 O UNK 0 6.465 0.649 4.408 0.00 0.00 O+0 HETATM 52 N UNK 0 5.051 -0.589 2.943 0.00 0.00 N+0 HETATM 53 C UNK 0 5.977 -0.895 1.849 0.00 0.00 C+0 HETATM 54 C UNK 0 5.751 0.060 0.767 0.00 0.00 C+0 HETATM 55 O UNK 0 4.788 0.903 1.047 0.00 0.00 O+0 HETATM 56 N UNK 0 6.336 0.251 -0.456 0.00 0.00 N+0 HETATM 57 C UNK 0 5.904 1.310 -1.349 0.00 0.00 C+0 HETATM 58 C UNK 0 4.457 1.054 -1.791 0.00 0.00 C+0 HETATM 59 C UNK 0 5.860 2.650 -0.642 0.00 0.00 C+0 HETATM 60 C UNK 0 6.843 1.408 -2.471 0.00 0.00 C+0 HETATM 61 O UNK 0 7.774 0.514 -2.500 0.00 0.00 O+0 HETATM 62 N UNK 0 6.799 2.392 -3.501 0.00 0.00 N+0 HETATM 63 C UNK 0 7.827 2.296 -4.535 0.00 0.00 C+0 HETATM 64 C UNK 0 7.621 1.017 -5.298 0.00 0.00 C+0 HETATM 65 O UNK 0 8.456 0.670 -6.179 0.00 0.00 O+0 HETATM 66 N UNK 0 6.515 0.214 -5.051 0.00 0.00 N+0 HETATM 67 C UNK 0 6.296 -1.087 -5.825 0.00 0.00 C+0 HETATM 68 C UNK 0 5.634 -0.714 -7.080 0.00 0.00 C+0 HETATM 69 C UNK 0 5.364 -1.620 -8.177 0.00 0.00 C+0 HETATM 70 C UNK 0 4.537 -2.820 -8.105 0.00 0.00 C+0 HETATM 71 C UNK 0 4.721 -0.750 -9.314 0.00 0.00 C+0 HETATM 72 C UNK 0 5.691 -1.946 -4.836 0.00 0.00 C+0 HETATM 73 O UNK 0 6.345 -1.905 -3.674 0.00 0.00 O+0 HETATM 74 N UNK 0 4.599 -2.797 -4.785 0.00 0.00 N+0 HETATM 75 C UNK 0 4.220 -3.581 -3.557 0.00 0.00 C+0 HETATM 76 C UNK 0 2.799 -3.263 -3.317 0.00 0.00 C+0 HETATM 77 C UNK 0 4.612 -4.971 -3.746 0.00 0.00 C+0 HETATM 78 O UNK 0 5.794 -5.095 -4.281 0.00 0.00 O+0 HETATM 79 N UNK 0 3.933 -6.154 -3.457 0.00 0.00 N+0 HETATM 80 C UNK 0 4.551 -7.491 -3.709 0.00 0.00 C+0 HETATM 81 C UNK 0 3.473 -8.175 -4.514 0.00 0.00 C+0 HETATM 82 C UNK 0 2.185 -7.556 -4.037 0.00 0.00 C+0 HETATM 83 C UNK 0 2.636 -6.523 -2.987 0.00 0.00 C+0 HETATM 84 C UNK 0 2.570 -7.125 -1.634 0.00 0.00 C+0 HETATM 85 O UNK 0 3.601 -7.063 -0.928 0.00 0.00 O+0 HETATM 86 N UNK 0 1.393 -7.749 -1.172 0.00 0.00 N+0 HETATM 87 C UNK 0 1.177 -8.384 0.087 0.00 0.00 C+0 HETATM 88 C UNK 0 0.053 -7.788 0.840 0.00 0.00 C+0 HETATM 89 O UNK 0 0.002 -6.512 0.802 0.00 0.00 O+0 HETATM 90 N UNK 0 -0.891 -8.575 1.539 0.00 0.00 N+0 HETATM 91 C UNK 0 -1.990 -8.004 2.282 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.856 -9.081 2.847 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.553 -7.075 3.378 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.777 -7.154 1.325 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.452 -7.138 0.119 0.00 0.00 O+0 HETATM 96 N UNK 0 -3.860 -6.376 1.773 0.00 0.00 N+0 HETATM 97 C UNK 0 -4.663 -5.458 0.958 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.793 -4.888 1.760 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.206 -6.231 -0.201 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.768 -4.389 0.431 0.00 0.00 C+0 HETATM 101 O UNK 0 -2.676 -4.762 -0.070 0.00 0.00 O+0 HETATM 102 N UNK 0 -4.055 -3.002 0.469 0.00 0.00 N+0 HETATM 103 C UNK 0 -2.975 -2.135 -0.086 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.812 -2.136 0.886 0.00 0.00 C+0 HETATM 105 C UNK 0 -0.586 -1.469 0.324 0.00 0.00 C+0 HETATM 106 C UNK 0 0.490 -1.406 1.331 0.00 0.00 C+0 HETATM 107 N UNK 0 1.767 -0.933 0.968 0.00 0.00 N+0 HETATM 108 O UNK 0 0.256 -1.774 2.507 0.00 0.00 O+0 HETATM 109 C UNK 0 -3.537 -0.783 -0.182 0.00 0.00 C+0 HETATM 110 O UNK 0 -4.638 -0.686 -0.811 0.00 0.00 O+0 HETATM 111 N UNK 0 -2.950 0.341 0.379 0.00 0.00 N+0 HETATM 112 C UNK 0 -3.497 1.723 0.304 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.371 2.561 -0.252 0.00 0.00 C+0 HETATM 114 C UNK 0 -1.962 2.108 -1.627 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.825 2.899 -2.158 0.00 0.00 C+0 HETATM 116 N UNK 0 -0.313 2.751 -3.462 0.00 0.00 N+0 HETATM 117 O UNK 0 -0.307 3.746 -1.372 0.00 0.00 O+0 HETATM 118 C UNK 0 -3.821 2.165 1.674 0.00 0.00 C+0 HETATM 119 O UNK 0 -3.663 1.299 2.604 0.00 0.00 O+0 HETATM 120 N UNK 0 -4.279 3.421 2.094 0.00 0.00 N+0 HETATM 121 C UNK 0 -4.556 3.697 3.492 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.415 4.431 4.189 0.00 0.00 C+0 HETATM 123 O UNK 0 -3.827 4.620 5.502 0.00 0.00 O+0 HETATM 124 C UNK 0 -5.842 4.386 3.753 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.972 5.710 3.107 0.00 0.00 C+0 HETATM 126 C UNK 0 -6.523 5.807 1.837 0.00 0.00 C+0 HETATM 127 C UNK 0 -6.673 6.991 1.183 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.267 8.176 1.785 0.00 0.00 C+0 HETATM 129 C UNK 0 -5.713 8.108 3.053 0.00 0.00 C+0 HETATM 130 C UNK 0 -5.576 6.898 3.684 0.00 0.00 C+0 HETATM 131 C UNK 0 1.052 -9.892 -0.014 0.00 0.00 C+0 HETATM 132 C UNK 0 2.299 -10.514 -0.601 0.00 0.00 C+0 HETATM 133 C UNK 0 -0.116 -10.310 -0.855 0.00 0.00 C+0 HETATM 134 C UNK 0 7.415 -0.740 2.329 0.00 0.00 C+0 HETATM 135 C UNK 0 7.685 -1.637 3.519 0.00 0.00 C+0 HETATM 136 C UNK 0 8.320 -1.283 1.212 0.00 0.00 C+0 HETATM 137 H UNK 0 -12.058 -1.746 2.166 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.419 -1.644 3.828 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.081 -3.089 2.874 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.863 0.189 1.181 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.931 -0.872 0.699 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.467 -1.708 0.303 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.840 -0.512 -0.867 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.087 1.878 2.392 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.880 0.476 2.252 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.402 0.318 3.141 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.241 1.562 -1.156 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.150 3.920 -1.042 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.290 3.734 -3.474 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.314 2.613 -2.534 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.782 2.026 -3.374 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.137 5.935 -1.813 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.978 5.997 -4.729 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.436 5.026 -4.317 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.391 6.783 -4.563 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.127 8.289 -3.467 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.652 7.875 -2.681 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.207 8.228 -1.698 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.904 7.567 -3.110 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.452 5.403 -1.700 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.746 6.213 -3.903 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.132 7.770 -3.179 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.463 6.133 -2.682 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.142 6.378 -0.605 0.00 0.00 H+0 HETATM 165 H UNK 0 0.311 9.502 0.505 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.235 9.346 2.226 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.458 9.348 0.916 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.397 7.825 3.036 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.796 6.114 2.738 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.239 6.740 1.834 0.00 0.00 H+0 HETATM 171 H UNK 0 1.296 7.949 3.370 0.00 0.00 H+0 HETATM 172 H UNK 0 3.446 6.385 1.892 0.00 0.00 H+0 HETATM 173 H UNK 0 3.755 8.437 4.175 0.00 0.00 H+0 HETATM 174 H UNK 0 5.025 7.573 3.311 0.00 0.00 H+0 HETATM 175 H UNK 0 3.972 8.841 2.465 0.00 0.00 H+0 HETATM 176 H UNK 0 5.218 5.392 3.761 0.00 0.00 H+0 HETATM 177 H UNK 0 3.423 4.374 5.931 0.00 0.00 H+0 HETATM 178 H UNK 0 5.459 5.330 6.905 0.00 0.00 H+0 HETATM 179 H UNK 0 5.457 3.568 7.035 0.00 0.00 H+0 HETATM 180 H UNK 0 7.034 3.340 5.194 0.00 0.00 H+0 HETATM 181 H UNK 0 7.027 5.159 4.944 0.00 0.00 H+0 HETATM 182 H UNK 0 9.657 5.533 6.264 0.00 0.00 H+0 HETATM 183 H UNK 0 9.901 3.785 6.208 0.00 0.00 H+0 HETATM 184 H UNK 0 4.460 1.836 6.664 0.00 0.00 H+0 HETATM 185 H UNK 0 4.433 -1.660 5.714 0.00 0.00 H+0 HETATM 186 H UNK 0 3.535 -0.628 6.915 0.00 0.00 H+0 HETATM 187 H UNK 0 5.368 -0.530 6.728 0.00 0.00 H+0 HETATM 188 H UNK 0 2.721 -0.880 4.348 0.00 0.00 H+0 HETATM 189 H UNK 0 2.818 0.783 3.556 0.00 0.00 H+0 HETATM 190 H UNK 0 2.184 0.573 5.213 0.00 0.00 H+0 HETATM 191 H UNK 0 4.078 -0.943 2.835 0.00 0.00 H+0 HETATM 192 H UNK 0 5.901 -1.956 1.549 0.00 0.00 H+0 HETATM 193 H UNK 0 7.096 -0.342 -0.829 0.00 0.00 H+0 HETATM 194 H UNK 0 3.787 1.409 -0.980 0.00 0.00 H+0 HETATM 195 H UNK 0 4.310 -0.022 -1.912 0.00 0.00 H+0 HETATM 196 H UNK 0 4.226 1.658 -2.696 0.00 0.00 H+0 HETATM 197 H UNK 0 4.821 2.898 -0.313 0.00 0.00 H+0 HETATM 198 H UNK 0 6.098 3.417 -1.396 0.00 0.00 H+0 HETATM 199 H UNK 0 6.601 2.746 0.165 0.00 0.00 H+0 HETATM 200 H UNK 0 6.098 3.132 -3.539 0.00 0.00 H+0 HETATM 201 H UNK 0 7.737 3.141 -5.265 0.00 0.00 H+0 HETATM 202 H UNK 0 8.838 2.332 -4.098 0.00 0.00 H+0 HETATM 203 H UNK 0 5.779 0.427 -4.368 0.00 0.00 H+0 HETATM 204 H UNK 0 7.373 -1.336 -6.089 0.00 0.00 H+0 HETATM 205 H UNK 0 6.135 0.211 -7.544 0.00 0.00 H+0 HETATM 206 H UNK 0 4.621 -0.246 -6.781 0.00 0.00 H+0 HETATM 207 H UNK 0 6.359 -1.930 -8.701 0.00 0.00 H+0 HETATM 208 H UNK 0 4.417 -3.220 -9.172 0.00 0.00 H+0 HETATM 209 H UNK 0 4.959 -3.643 -7.512 0.00 0.00 H+0 HETATM 210 H UNK 0 3.496 -2.541 -7.801 0.00 0.00 H+0 HETATM 211 H UNK 0 4.920 -1.250 -10.282 0.00 0.00 H+0 HETATM 212 H UNK 0 5.191 0.233 -9.331 0.00 0.00 H+0 HETATM 213 H UNK 0 3.619 -0.742 -9.176 0.00 0.00 H+0 HETATM 214 H UNK 0 3.953 -2.926 -5.571 0.00 0.00 H+0 HETATM 215 H UNK 0 4.854 -3.102 -2.763 0.00 0.00 H+0 HETATM 216 H UNK 0 2.715 -2.127 -3.363 0.00 0.00 H+0 HETATM 217 H UNK 0 2.109 -3.600 -4.111 0.00 0.00 H+0 HETATM 218 H UNK 0 2.419 -3.497 -2.304 0.00 0.00 H+0 HETATM 219 H UNK 0 4.659 -8.017 -2.745 0.00 0.00 H+0 HETATM 220 H UNK 0 5.492 -7.391 -4.263 0.00 0.00 H+0 HETATM 221 H UNK 0 3.607 -8.012 -5.612 0.00 0.00 H+0 HETATM 222 H UNK 0 3.469 -9.273 -4.296 0.00 0.00 H+0 HETATM 223 H UNK 0 1.696 -7.020 -4.856 0.00 0.00 H+0 HETATM 224 H UNK 0 1.541 -8.331 -3.632 0.00 0.00 H+0 HETATM 225 H UNK 0 1.954 -5.671 -3.030 0.00 0.00 H+0 HETATM 226 H UNK 0 0.554 -7.765 -1.830 0.00 0.00 H+0 HETATM 227 H UNK 0 2.123 -8.208 0.688 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.824 -9.601 1.540 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.943 -8.956 3.957 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.888 -8.948 2.452 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.484 -10.107 2.583 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.503 -6.743 3.291 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.628 -7.620 4.337 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.240 -6.210 3.449 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.136 -6.444 2.798 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.465 -4.427 2.712 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.450 -5.739 2.059 0.00 0.00 H+0 HETATM 238 H UNK 0 -6.420 -4.197 1.181 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.199 -7.323 0.025 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.540 -6.076 -1.078 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.272 -5.970 -0.446 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.890 -2.535 0.820 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.651 -2.590 -1.010 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.531 -3.178 1.115 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.112 -1.691 1.861 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.147 -2.229 -0.472 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.786 -0.625 -0.285 0.00 0.00 H+0 HETATM 248 H UNK 0 2.256 -0.140 1.419 0.00 0.00 H+0 HETATM 249 H UNK 0 2.245 -1.445 0.178 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.085 0.333 0.971 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.354 1.666 -0.366 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.654 3.613 -0.192 0.00 0.00 H+0 HETATM 253 H UNK 0 -1.505 2.403 0.442 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.824 2.201 -2.356 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.726 1.043 -1.620 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.108 1.786 -3.798 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.113 3.517 -4.130 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.436 4.200 1.422 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.564 2.687 4.003 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.556 3.724 4.163 0.00 0.00 H+0 HETATM 261 H UNK 0 -3.195 5.404 3.748 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.960 3.742 5.955 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.911 4.550 4.858 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.686 3.708 3.426 0.00 0.00 H+0 HETATM 265 H UNK 0 -6.831 4.889 1.371 0.00 0.00 H+0 HETATM 266 H UNK 0 -7.106 7.051 0.201 0.00 0.00 H+0 HETATM 267 H UNK 0 -6.378 9.127 1.287 0.00 0.00 H+0 HETATM 268 H UNK 0 -5.389 9.021 3.547 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.150 6.872 4.669 0.00 0.00 H+0 HETATM 270 H UNK 0 0.938 -10.332 0.996 0.00 0.00 H+0 HETATM 271 H UNK 0 2.379 -11.551 -0.164 0.00 0.00 H+0 HETATM 272 H UNK 0 3.225 -9.989 -0.275 0.00 0.00 H+0 HETATM 273 H UNK 0 2.235 -10.658 -1.699 0.00 0.00 H+0 HETATM 274 H UNK 0 -0.616 -11.229 -0.487 0.00 0.00 H+0 HETATM 275 H UNK 0 -0.879 -9.533 -0.937 0.00 0.00 H+0 HETATM 276 H UNK 0 0.245 -10.575 -1.889 0.00 0.00 H+0 HETATM 277 H UNK 0 7.682 0.284 2.555 0.00 0.00 H+0 HETATM 278 H UNK 0 8.120 -2.590 3.110 0.00 0.00 H+0 HETATM 279 H UNK 0 6.736 -1.983 3.999 0.00 0.00 H+0 HETATM 280 H UNK 0 8.436 -1.240 4.199 0.00 0.00 H+0 HETATM 281 H UNK 0 9.148 -1.912 1.690 0.00 0.00 H+0 HETATM 282 H UNK 0 7.778 -2.004 0.589 0.00 0.00 H+0 HETATM 283 H UNK 0 8.814 -0.450 0.685 0.00 0.00 H+0 CONECT 1 2 137 138 139 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 140 CONECT 5 4 6 7 8 CONECT 6 5 141 142 143 CONECT 7 5 144 145 146 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 147 CONECT 11 10 12 13 148 CONECT 12 11 149 150 151 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 152 CONECT 16 15 17 18 19 CONECT 17 16 153 154 155 CONECT 18 16 156 157 158 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 159 CONECT 22 21 23 24 160 CONECT 23 22 161 162 163 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 164 CONECT 27 26 28 29 30 CONECT 28 27 165 166 167 CONECT 29 27 168 169 170 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 171 CONECT 33 32 34 35 172 CONECT 34 33 173 174 175 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 176 CONECT 38 37 39 44 177 CONECT 39 38 40 178 179 CONECT 40 39 41 180 181 CONECT 41 40 42 43 CONECT 42 41 182 183 CONECT 43 41 CONECT 44 38 45 46 CONECT 45 44 CONECT 46 44 47 184 CONECT 47 46 48 49 50 CONECT 48 47 185 186 187 CONECT 49 47 188 189 190 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 191 CONECT 53 52 54 134 192 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 193 CONECT 57 56 58 59 60 CONECT 58 57 194 195 196 CONECT 59 57 197 198 199 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 200 CONECT 63 62 64 201 202 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 203 CONECT 67 66 68 72 204 CONECT 68 67 69 205 206 CONECT 69 68 70 71 207 CONECT 70 69 208 209 210 CONECT 71 69 211 212 213 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 214 CONECT 75 74 76 77 215 CONECT 76 75 216 217 218 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 219 220 CONECT 81 80 82 221 222 CONECT 82 81 83 223 224 CONECT 83 82 84 79 225 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 226 CONECT 87 86 88 131 227 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 228 CONECT 91 90 92 93 94 CONECT 92 91 229 230 231 CONECT 93 91 232 233 234 CONECT 94 91 95 96 CONECT 95 94 CONECT 96 94 97 235 CONECT 97 96 98 99 100 CONECT 98 97 236 237 238 CONECT 99 97 239 240 241 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 242 CONECT 103 102 104 109 243 CONECT 104 103 105 244 245 CONECT 105 104 106 246 247 CONECT 106 105 107 108 CONECT 107 106 248 249 CONECT 108 106 CONECT 109 103 110 111 CONECT 110 109 CONECT 111 109 112 250 CONECT 112 111 113 118 251 CONECT 113 112 114 252 253 CONECT 114 113 115 254 255 CONECT 115 114 116 117 CONECT 116 115 256 257 CONECT 117 115 CONECT 118 112 119 120 CONECT 119 118 CONECT 120 118 121 258 CONECT 121 120 122 124 259 CONECT 122 121 123 260 261 CONECT 123 122 262 CONECT 124 121 125 263 264 CONECT 125 124 126 130 CONECT 126 125 127 265 CONECT 127 126 128 266 CONECT 128 127 129 267 CONECT 129 128 130 268 CONECT 130 129 125 269 CONECT 131 87 132 133 270 CONECT 132 131 271 272 273 CONECT 133 131 274 275 276 CONECT 134 53 135 136 277 CONECT 135 134 278 279 280 CONECT 136 134 281 282 283 CONECT 137 1 CONECT 138 1 CONECT 139 1 CONECT 140 4 CONECT 141 6 CONECT 142 6 CONECT 143 6 CONECT 144 7 CONECT 145 7 CONECT 146 7 CONECT 147 10 CONECT 148 11 CONECT 149 12 CONECT 150 12 CONECT 151 12 CONECT 152 15 CONECT 153 17 CONECT 154 17 CONECT 155 17 CONECT 156 18 CONECT 157 18 CONECT 158 18 CONECT 159 21 CONECT 160 22 CONECT 161 23 CONECT 162 23 CONECT 163 23 CONECT 164 26 CONECT 165 28 CONECT 166 28 CONECT 167 28 CONECT 168 29 CONECT 169 29 CONECT 170 29 CONECT 171 32 CONECT 172 33 CONECT 173 34 CONECT 174 34 CONECT 175 34 CONECT 176 37 CONECT 177 38 CONECT 178 39 CONECT 179 39 CONECT 180 40 CONECT 181 40 CONECT 182 42 CONECT 183 42 CONECT 184 46 CONECT 185 48 CONECT 186 48 CONECT 187 48 CONECT 188 49 CONECT 189 49 CONECT 190 49 CONECT 191 52 CONECT 192 53 CONECT 193 56 CONECT 194 58 CONECT 195 58 CONECT 196 58 CONECT 197 59 CONECT 198 59 CONECT 199 59 CONECT 200 62 CONECT 201 63 CONECT 202 63 CONECT 203 66 CONECT 204 67 CONECT 205 68 CONECT 206 68 CONECT 207 69 CONECT 208 70 CONECT 209 70 CONECT 210 70 CONECT 211 71 CONECT 212 71 CONECT 213 71 CONECT 214 74 CONECT 215 75 CONECT 216 76 CONECT 217 76 CONECT 218 76 CONECT 219 80 CONECT 220 80 CONECT 221 81 CONECT 222 81 CONECT 223 82 CONECT 224 82 CONECT 225 83 CONECT 226 86 CONECT 227 87 CONECT 228 90 CONECT 229 92 CONECT 230 92 CONECT 231 92 CONECT 232 93 CONECT 233 93 CONECT 234 93 CONECT 235 96 CONECT 236 98 CONECT 237 98 CONECT 238 98 CONECT 239 99 CONECT 240 99 CONECT 241 99 CONECT 242 102 CONECT 243 103 CONECT 244 104 CONECT 245 104 CONECT 246 105 CONECT 247 105 CONECT 248 107 CONECT 249 107 CONECT 250 111 CONECT 251 112 CONECT 252 113 CONECT 253 113 CONECT 254 114 CONECT 255 114 CONECT 256 116 CONECT 257 116 CONECT 258 120 CONECT 259 121 CONECT 260 122 CONECT 261 122 CONECT 262 123 CONECT 263 124 CONECT 264 124 CONECT 265 126 CONECT 266 127 CONECT 267 128 CONECT 268 129 CONECT 269 130 CONECT 270 131 CONECT 271 132 CONECT 272 132 CONECT 273 132 CONECT 274 133 CONECT 275 133 CONECT 276 133 CONECT 277 134 CONECT 278 135 CONECT 279 135 CONECT 280 135 CONECT 281 136 CONECT 282 136 CONECT 283 136 MASTER 0 0 0 0 0 0 0 0 283 0 568 0 END SMILES for NP0023001 (Trichokonin-Ia)[H]OC([H])([H])[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@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])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@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)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])[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])(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])C1([H])[H])C([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])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0023001 (Trichokonin-Ia)InChI=1S/C89H147N23O24/c1-44(2)40-57(70(124)94-50(10)75(129)112-39-29-32-58(112)72(126)103-63(45(3)4)73(127)110-89(24,25)82(136)111-88(22,23)80(134)102-55(34-37-60(91)116)69(123)101-54(33-36-59(90)115)68(122)98-53(43-113)41-52-30-27-26-28-31-52)99-62(118)42-93-76(130)83(12,13)109-74(128)64(46(5)6)104-81(135)87(20,21)108-71(125)56(35-38-61(92)117)100-65(119)47(7)95-78(132)85(16,17)106-67(121)49(9)97-79(133)86(18,19)107-66(120)48(8)96-77(131)84(14,15)105-51(11)114/h26-28,30-31,44-50,53-58,63-64,113H,29,32-43H2,1-25H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,130)(H,94,124)(H,95,132)(H,96,131)(H,97,133)(H,98,122)(H,99,118)(H,100,119)(H,101,123)(H,102,134)(H,103,126)(H,104,135)(H,105,114)(H,106,121)(H,107,120)(H,108,125)(H,109,128)(H,110,127)(H,111,136)/t47-,48+,49-,50-,53+,54+,55+,56+,57+,58-,63+,64+/m0/s1 3D Structure for NP0023001 (Trichokonin-Ia) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C89H147N23O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1923.2920 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1922.09893 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-N-[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-N-[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]-2-(2-{2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C89H147N23O24/c1-44(2)40-57(70(124)94-50(10)75(129)112-39-29-32-58(112)72(126)103-63(45(3)4)73(127)110-89(24,25)82(136)111-88(22,23)80(134)102-55(34-37-60(91)116)69(123)101-54(33-36-59(90)115)68(122)98-53(43-113)41-52-30-27-26-28-31-52)99-62(118)42-93-76(130)83(12,13)109-74(128)64(46(5)6)104-81(135)87(20,21)108-71(125)56(35-38-61(92)117)100-65(119)47(7)95-78(132)85(16,17)106-67(121)49(9)97-79(133)86(18,19)107-66(120)48(8)96-77(131)84(14,15)105-51(11)114/h26-28,30-31,44-50,53-58,63-64,113H,29,32-43H2,1-25H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,130)(H,94,124)(H,95,132)(H,96,131)(H,97,133)(H,98,122)(H,99,118)(H,100,119)(H,101,123)(H,102,134)(H,103,126)(H,104,135)(H,105,114)(H,106,121)(H,107,120)(H,108,125)(H,109,128)(H,110,127)(H,111,136) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WPBRLKDZISCSTH-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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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 | NPA016914 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444351 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587801 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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