Showing NP-Card for [D-Asp3,Dha7]MC-RR (NP0012936)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:27:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Asp3,Dha7]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [D-Asp3,Dha7]MC-RR is found in Microcystis aeruginosa. It was first documented in 1989 (PMID: 2492662). Based on a literature review very few articles have been published on Toxin III, cyanobacterium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012936 ([D-Asp3,Dha7]MC-RR)Mrv1652307012122003D 143144 0 0 0 0 999 V2000 -6.6805 -7.5276 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -6.6047 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -6.7187 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -6.3743 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -7.1415 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -5.1174 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5175 -4.9648 -0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7111 -3.9755 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1515 -3.7827 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -2.6209 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -4.7999 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -2.7291 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -1.8468 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.9790 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -1.8634 0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6539 -2.8551 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -0.4665 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5102 -0.6436 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 0.1365 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -0.0192 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -1.1099 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 0.8148 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.7491 1.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4581 2.1511 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 0.5315 0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5804 0.4478 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4788 0.2408 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0347 1.3498 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 1.1812 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -0.0601 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6482 -1.1766 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8026 -0.9994 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 1.5664 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 1.0854 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.2747 1.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.6089 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 2.4472 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.2183 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8075 3.1845 -0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4309 4.3680 -0.1184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5472 5.3209 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3764 6.4542 1.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 7.3895 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 7.3065 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 8.5362 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 2.7839 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 3.1805 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 4.3563 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 2.4268 -0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0570 1.4761 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3694 0.2076 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.8522 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.1198 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 1.5142 -1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 0.5712 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 0.8038 -2.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -0.7247 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0292 -0.9088 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0107 0.0619 -1.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8530 1.4945 -1.5642 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0096 2.1817 -0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1349 3.4430 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1842 4.3311 -1.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 3.9814 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -0.9071 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -2.0143 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -1.7224 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4875 -3.4170 0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0073 -3.5871 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -4.1160 -0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 -5.5028 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -5.8630 -1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -8.3497 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -7.4914 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -7.1126 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -5.2046 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -4.2318 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -5.9732 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -4.6398 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -4.3665 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0.4669 -1.8468 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.9790 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -1.8634 0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6539 -2.8551 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -0.4665 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5102 -0.6436 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 0.1365 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -0.0192 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -1.1099 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 0.8148 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.7491 1.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4581 2.1511 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 0.5315 0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5804 0.4478 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 0.2408 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0347 1.3498 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 1.1812 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -0.0601 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6482 -1.1766 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8026 -0.9994 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 1.5664 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 1.0854 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.2747 1.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.6089 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 2.4472 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.2183 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8075 3.1845 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 4.3680 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 5.3209 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 6.4542 1.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 7.3895 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 7.3065 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 8.5362 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 2.7839 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 3.1805 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 4.3563 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 2.4268 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 1.4761 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3694 0.2076 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.8522 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.1198 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 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63135 1 0 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 65138 1 0 0 0 0 68139 1 1 0 0 0 69140 1 0 0 0 0 69141 1 0 0 0 0 69142 1 0 0 0 0 70143 1 0 0 0 0 M END > <DATABASE_ID> NP0012936 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1 > <INCHI_KEY> UWKDRDKCWDBPNK-WXJJDZFKSA-N > <FORMULA> C47H71N13O12 > <MOLECULAR_WEIGHT> 1010.164 > <EXACT_MASS> 1009.534514778 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 107.26278125362688 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 0.05 > <JCHEM_LOGP> -5.764861882962483 > <ALOGPS_LOGS> -5.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.529089361861776 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9241349731496262 > <JCHEM_PKA_STRONGEST_BASIC> 11.121245063081938 > <JCHEM_POLAR_SURFACE_AREA> 416.32999999999987 > <JCHEM_REFRACTIVITY> 263.2699000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.41e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012936 ([D-Asp3,Dha7]MC-RR)RDKit 3D 143144 0 0 0 0 0 0 0 0999 V2000 -6.6805 -7.5276 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -6.6047 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -6.7187 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -6.3743 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -7.1415 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -5.1174 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -4.9648 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -3.9755 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1515 -3.7827 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -2.6209 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -4.7999 2.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -2.7291 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -1.8468 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.9790 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -1.8634 0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6539 -2.8551 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -0.4665 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5102 -0.6436 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 0.1365 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -0.0192 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -1.1099 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 0.8148 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.7491 1.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4581 2.1511 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 0.5315 0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5804 0.4478 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 0.2408 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0347 1.3498 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 1.1812 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -0.0601 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6482 -1.1766 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8026 -0.9994 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 1.5664 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 1.0854 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.2747 1.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.6089 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 2.4472 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.2183 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8075 3.1845 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 4.3680 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 5.3209 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 6.4542 1.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 7.3895 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 7.3065 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 8.5362 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 2.7839 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 3.1805 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 4.3563 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 2.4268 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 1.4761 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3694 0.2076 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.8522 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.1198 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 1.5142 -1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 0.5712 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 0.8038 -2.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -0.7247 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0292 -0.9088 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0107 0.0619 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 1.4945 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0096 2.1817 -0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1349 3.4430 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1842 4.3311 -1.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 3.9814 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -0.9071 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -2.0143 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -1.7224 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4875 -3.4170 0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0073 -3.5871 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -4.1160 -0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 -5.5028 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -5.8630 -1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -8.3497 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -7.4914 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -7.1126 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -5.2046 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -4.2318 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -5.9732 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -4.6398 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -4.3665 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -5.1317 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -2.4890 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -2.1526 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -2.3652 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -3.6558 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -3.3664 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 0.0441 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.4522 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 0.9520 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 -2.0111 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -0.8972 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.4639 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 1.6236 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3611 -0.0160 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 2.1312 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 2.7645 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 2.5806 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9890 -0.4193 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6515 -0.4663 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8873 1.3575 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7798 2.3388 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2915 2.0497 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8540 -0.1457 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8969 -2.1468 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3999 -1.8855 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 0.5612 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.3246 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 1.9291 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -0.2447 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 1.3999 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 2.6572 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 3.5614 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 4.0830 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 4.9637 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 4.8650 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 5.7400 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 7.2620 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 7.2856 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 9.2292 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 8.7040 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 2.9059 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 3.1091 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.8283 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 1.9192 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.4312 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 2.5279 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -1.4852 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3694 -1.9657 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0066 -0.8919 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 -0.2384 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1154 -0.0228 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 1.6953 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 1.9845 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9711 4.2197 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 5.0666 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2389 4.6049 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2722 3.7654 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -0.0739 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -3.9815 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3081 -4.3169 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4264 -3.9296 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5056 -2.6171 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -3.5690 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 17 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 43 45 1 0 38 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 2 3 62 63 1 0 62 64 1 0 57 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 2 0 71 2 1 0 32 27 1 0 1 73 1 0 1 74 1 0 3 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 1 11 81 1 0 12 82 1 0 15 83 1 1 16 84 1 0 16 85 1 0 16 86 1 0 17 87 1 6 18 88 1 0 19 89 1 0 21 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 23 94 1 1 24 95 1 0 24 96 1 0 24 97 1 0 25 98 1 6 26 99 1 0 26100 1 0 28101 1 0 29102 1 0 30103 1 0 31104 1 0 32105 1 0 34106 1 0 34107 1 0 34108 1 0 35109 1 0 38110 1 6 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 49122 1 0 49123 1 0 50124 1 1 53125 1 0 54126 1 0 57127 1 6 58128 1 0 58129 1 0 59130 1 0 59131 1 0 60132 1 0 60133 1 0 63134 1 0 63135 1 0 64136 1 0 64137 1 0 65138 1 0 68139 1 1 69140 1 0 69141 1 0 69142 1 0 70143 1 0 M END PDB for NP0012936 ([D-Asp3,Dha7]MC-RR)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 -6.681 -7.528 0.451 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.717 -6.605 0.255 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.444 -6.719 0.901 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.186 -6.374 0.369 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.164 -7.141 0.498 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.938 -5.117 -0.373 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.518 -4.965 -0.803 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.711 -3.975 -0.011 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.151 -3.783 1.372 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.416 -2.621 1.776 0.00 0.00 O+0 HETATM 11 O UNK 0 -1.307 -4.800 2.299 0.00 0.00 O+0 HETATM 12 N UNK 0 -0.642 -2.729 -0.752 0.00 0.00 N+0 HETATM 13 C UNK 0 0.467 -1.847 -0.759 0.00 0.00 C+0 HETATM 14 O UNK 0 0.521 -0.979 -1.669 0.00 0.00 O+0 HETATM 15 C UNK 0 1.575 -1.863 0.222 0.00 0.00 C+0 HETATM 16 C UNK 0 2.654 -2.855 -0.184 0.00 0.00 C+0 HETATM 17 C UNK 0 2.156 -0.467 0.356 0.00 0.00 C+0 HETATM 18 C UNK 0 3.510 -0.644 1.008 0.00 0.00 C+0 HETATM 19 C UNK 0 4.524 0.137 0.762 0.00 0.00 C+0 HETATM 20 C UNK 0 5.860 -0.019 1.392 0.00 0.00 C+0 HETATM 21 C UNK 0 6.062 -1.110 2.334 0.00 0.00 C+0 HETATM 22 C UNK 0 6.813 0.815 1.085 0.00 0.00 C+0 HETATM 23 C UNK 0 8.170 0.749 1.653 0.00 0.00 C+0 HETATM 24 C UNK 0 8.458 2.151 2.199 0.00 0.00 C+0 HETATM 25 C UNK 0 9.161 0.532 0.507 0.00 0.00 C+0 HETATM 26 C UNK 0 10.580 0.448 1.042 0.00 0.00 C+0 HETATM 27 C UNK 0 11.479 0.241 -0.107 0.00 0.00 C+0 HETATM 28 C UNK 0 12.035 1.350 -0.744 0.00 0.00 C+0 HETATM 29 C UNK 0 12.870 1.181 -1.824 0.00 0.00 C+0 HETATM 30 C UNK 0 13.189 -0.060 -2.315 0.00 0.00 C+0 HETATM 31 C UNK 0 12.648 -1.177 -1.698 0.00 0.00 C+0 HETATM 32 C UNK 0 11.803 -0.999 -0.604 0.00 0.00 C+0 HETATM 33 O UNK 0 9.118 1.566 -0.411 0.00 0.00 O+0 HETATM 34 C UNK 0 8.865 1.085 -1.694 0.00 0.00 C+0 HETATM 35 N UNK 0 1.343 0.275 1.315 0.00 0.00 N+0 HETATM 36 C UNK 0 0.945 1.609 1.203 0.00 0.00 C+0 HETATM 37 O UNK 0 1.329 2.447 2.099 0.00 0.00 O+0 HETATM 38 C UNK 0 0.095 2.218 0.139 0.00 0.00 C+0 HETATM 39 C UNK 0 0.808 3.184 -0.734 0.00 0.00 C+0 HETATM 40 C UNK 0 1.431 4.368 -0.118 0.00 0.00 C+0 HETATM 41 C UNK 0 0.547 5.321 0.617 0.00 0.00 C+0 HETATM 42 N UNK 0 1.376 6.454 1.114 0.00 0.00 N+0 HETATM 43 C UNK 0 1.592 7.389 0.244 0.00 0.00 C+0 HETATM 44 N UNK 0 1.064 7.306 -1.064 0.00 0.00 N+0 HETATM 45 N UNK 0 2.378 8.536 0.555 0.00 0.00 N+0 HETATM 46 N UNK 0 -1.109 2.784 0.681 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.262 3.180 -0.004 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.707 4.356 0.274 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.025 2.427 -0.998 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.057 1.476 -0.354 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.369 0.208 -0.215 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.637 -0.852 -0.806 0.00 0.00 O+0 HETATM 53 O UNK 0 -2.274 0.120 0.679 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.280 1.514 -1.092 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.048 0.571 -1.742 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.383 0.804 -2.983 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.593 -0.725 -1.273 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.029 -0.909 -1.703 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.011 0.062 -1.213 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.853 1.494 -1.564 0.00 0.00 C+0 HETATM 61 N UNK 0 -10.010 2.182 -0.945 0.00 0.00 N+0 HETATM 62 C UNK 0 -10.135 3.443 -0.912 0.00 0.00 C+0 HETATM 63 N UNK 0 -9.184 4.331 -1.463 0.00 0.00 N+0 HETATM 64 N UNK 0 -11.310 3.981 -0.283 0.00 0.00 N+0 HETATM 65 N UNK 0 -6.569 -0.907 0.151 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.093 -2.014 0.887 0.00 0.00 C+0 HETATM 67 O UNK 0 -5.201 -1.722 1.777 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.487 -3.417 0.760 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.007 -3.587 0.868 0.00 0.00 C+0 HETATM 70 N UNK 0 -5.924 -4.116 -0.368 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.066 -5.503 -0.647 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.541 -5.863 -1.794 0.00 0.00 O+0 HETATM 73 H UNK 0 -6.411 -8.350 1.131 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.647 -7.491 -0.014 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.469 -7.113 1.889 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.559 -5.205 -1.313 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.219 -4.232 0.241 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.024 -5.973 -0.793 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.493 -4.640 -1.867 0.00 0.00 H+0 HETATM 80 H UNK 0 0.350 -4.367 -0.025 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.476 -5.132 2.789 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.507 -2.489 -1.327 0.00 0.00 H+0 HETATM 83 H UNK 0 1.237 -2.153 1.237 0.00 0.00 H+0 HETATM 84 H UNK 0 3.606 -2.365 -0.449 0.00 0.00 H+0 HETATM 85 H UNK 0 2.768 -3.656 0.567 0.00 0.00 H+0 HETATM 86 H UNK 0 2.284 -3.366 -1.122 0.00 0.00 H+0 HETATM 87 H UNK 0 2.229 0.044 -0.604 0.00 0.00 H+0 HETATM 88 H UNK 0 3.599 -1.452 1.701 0.00 0.00 H+0 HETATM 89 H UNK 0 4.367 0.952 0.048 0.00 0.00 H+0 HETATM 90 H UNK 0 5.486 -2.011 1.957 0.00 0.00 H+0 HETATM 91 H UNK 0 5.608 -0.897 3.348 0.00 0.00 H+0 HETATM 92 H UNK 0 7.078 -1.464 2.495 0.00 0.00 H+0 HETATM 93 H UNK 0 6.607 1.624 0.359 0.00 0.00 H+0 HETATM 94 H UNK 0 8.361 -0.016 2.390 0.00 0.00 H+0 HETATM 95 H UNK 0 9.322 2.131 2.865 0.00 0.00 H+0 HETATM 96 H UNK 0 8.645 2.765 1.268 0.00 0.00 H+0 HETATM 97 H UNK 0 7.599 2.581 2.713 0.00 0.00 H+0 HETATM 98 H UNK 0 8.989 -0.419 -0.023 0.00 0.00 H+0 HETATM 99 H UNK 0 10.652 -0.466 1.690 0.00 0.00 H+0 HETATM 100 H UNK 0 10.887 1.357 1.588 0.00 0.00 H+0 HETATM 101 H UNK 0 11.780 2.339 -0.352 0.00 0.00 H+0 HETATM 102 H UNK 0 13.291 2.050 -2.304 0.00 0.00 H+0 HETATM 103 H UNK 0 13.854 -0.146 -3.172 0.00 0.00 H+0 HETATM 104 H UNK 0 12.897 -2.147 -2.080 0.00 0.00 H+0 HETATM 105 H UNK 0 11.400 -1.886 -0.149 0.00 0.00 H+0 HETATM 106 H UNK 0 7.883 0.561 -1.679 0.00 0.00 H+0 HETATM 107 H UNK 0 9.641 0.325 -1.992 0.00 0.00 H+0 HETATM 108 H UNK 0 8.888 1.929 -2.410 0.00 0.00 H+0 HETATM 109 H UNK 0 1.027 -0.245 2.197 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.268 1.400 -0.568 0.00 0.00 H+0 HETATM 111 H UNK 0 1.565 2.657 -1.389 0.00 0.00 H+0 HETATM 112 H UNK 0 0.058 3.561 -1.501 0.00 0.00 H+0 HETATM 113 H UNK 0 2.331 4.083 0.519 0.00 0.00 H+0 HETATM 114 H UNK 0 1.918 4.964 -0.951 0.00 0.00 H+0 HETATM 115 H UNK 0 0.162 4.865 1.543 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.257 5.740 -0.010 0.00 0.00 H+0 HETATM 117 H UNK 0 0.058 7.262 -1.323 0.00 0.00 H+0 HETATM 118 H UNK 0 1.752 7.286 -1.874 0.00 0.00 H+0 HETATM 119 H UNK 0 2.657 9.229 -0.168 0.00 0.00 H+0 HETATM 120 H UNK 0 2.694 8.704 1.530 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.122 2.906 1.742 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.559 3.109 -1.685 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.311 1.828 -1.638 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.231 1.919 0.663 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.389 0.431 1.635 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.679 2.528 -1.150 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.963 -1.485 -1.823 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.369 -1.966 -1.489 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.007 -0.892 -2.842 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.041 -0.238 -1.592 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.115 -0.023 -0.085 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.963 1.695 -2.646 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.983 1.984 -1.096 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.971 4.220 -2.492 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.700 5.067 -0.915 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.239 4.605 0.548 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.272 3.765 -0.635 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.972 -0.074 0.693 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.101 -3.982 1.654 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.308 -4.317 1.624 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.426 -3.930 -0.111 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.506 -2.617 1.073 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.358 -3.569 -1.050 0.00 0.00 H+0 CONECT 1 2 73 74 CONECT 2 1 3 71 CONECT 3 2 4 75 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 76 77 CONECT 7 6 8 78 79 CONECT 8 7 9 12 80 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 81 CONECT 12 8 13 82 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 83 CONECT 16 15 84 85 86 CONECT 17 15 18 35 87 CONECT 18 17 19 88 CONECT 19 18 20 89 CONECT 20 19 21 22 CONECT 21 20 90 91 92 CONECT 22 20 23 93 CONECT 23 22 24 25 94 CONECT 24 23 95 96 97 CONECT 25 23 26 33 98 CONECT 26 25 27 99 100 CONECT 27 26 28 32 CONECT 28 27 29 101 CONECT 29 28 30 102 CONECT 30 29 31 103 CONECT 31 30 32 104 CONECT 32 31 27 105 CONECT 33 25 34 CONECT 34 33 106 107 108 CONECT 35 17 36 109 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 110 CONECT 39 38 40 111 112 CONECT 40 39 41 113 114 CONECT 41 40 42 115 116 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 117 118 CONECT 45 43 119 120 CONECT 46 38 47 121 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 122 123 CONECT 50 49 51 54 124 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 125 CONECT 54 50 55 126 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 65 127 CONECT 58 57 59 128 129 CONECT 59 58 60 130 131 CONECT 60 59 61 132 133 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 134 135 CONECT 64 62 136 137 CONECT 65 57 66 138 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 139 CONECT 69 68 140 141 142 CONECT 70 68 71 143 CONECT 71 70 72 2 CONECT 72 71 CONECT 73 1 CONECT 74 1 CONECT 75 3 CONECT 76 6 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 8 CONECT 81 11 CONECT 82 12 CONECT 83 15 CONECT 84 16 CONECT 85 16 CONECT 86 16 CONECT 87 17 CONECT 88 18 CONECT 89 19 CONECT 90 21 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 24 CONECT 97 24 CONECT 98 25 CONECT 99 26 CONECT 100 26 CONECT 101 28 CONECT 102 29 CONECT 103 30 CONECT 104 31 CONECT 105 32 CONECT 106 34 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 38 CONECT 111 39 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 41 CONECT 116 41 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 53 CONECT 126 54 CONECT 127 57 CONECT 128 58 CONECT 129 58 CONECT 130 59 CONECT 131 59 CONECT 132 60 CONECT 133 60 CONECT 134 63 CONECT 135 63 CONECT 136 64 CONECT 137 64 CONECT 138 65 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 69 CONECT 143 70 MASTER 0 0 0 0 0 0 0 0 143 0 288 0 END SMILES for NP0012936 ([D-Asp3,Dha7]MC-RR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0012936 ([D-Asp3,Dha7]MC-RR)InChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1 3D Structure for NP0012936 ([D-Asp3,Dha7]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H71N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1010.1640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1009.53451 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UWKDRDKCWDBPNK-WXJJDZFKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028655 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58190653 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6449930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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