15JBI_6J8_A_501 2 RCSB PDB12061718243D 3Coordinates from PDB:5JBI:A:501 Model:1 without hydrogens 4 23 23 0 0 0 0 999 V2000 5 -0.0070 14.2650 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6 0.9780 14.0890 20.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2.2270 13.2920 20.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.4680 13.9090 20.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -2.1190 15.8760 22.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 10 0.1190 16.8840 22.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 11 3.4430 12.1830 18.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 12 0.2830 13.4160 19.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -0.1900 11.9710 19.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -0.8220 11.3650 18.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 15 0.2540 11.0220 17.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1.0680 9.9260 17.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 17 0.4210 11.8120 16.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 18 3.7790 11.0010 13.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 19 3.9500 14.9070 20.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 20 4.0010 13.3990 19.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 21 5.1190 14.0290 18.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -0.7360 15.9280 21.6250 P 0 0 0 0 0 0 0 0 0 0 0 0 23 -0.8330 16.3810 20.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 24 2.0500 9.6030 16.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 25 2.2380 10.3880 15.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 26 3.2150 10.0350 14.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 27 1.4060 11.4970 15.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28 14 22 1 0 0 0 0 29 22 21 1 0 0 0 0 30 23 21 2 0 0 0 0 31 23 13 1 0 0 0 0 32 21 20 1 0 0 0 0 33 13 11 2 0 0 0 0 34 20 12 2 0 0 0 0 35 11 12 1 0 0 0 0 36 11 10 1 0 0 0 0 37 10 9 1 0 0 0 0 38 7 16 1 0 0 0 0 39 17 16 1 0 0 0 0 40 16 4 1 0 0 0 0 41 8 9 1 0 0 0 0 42 8 2 1 0 0 0 0 43 19 18 2 0 0 0 0 44 4 15 2 0 0 0 0 45 4 3 1 0 0 0 0 46 2 3 1 0 0 0 0 47 2 1 1 0 0 0 0 48 18 1 1 0 0 0 0 49 18 5 1 0 0 0 0 50 18 6 1 0 0 0 0 51A 1 52C1 53A 2 54C2 55A 3 56C3 57A 4 58C4 59A 5 60O6 61A 6 62O7 63A 7 64C11 65A 8 66C13 67A 9 68C14 69A 10 70C15 71A 11 72C16 73A 12 74C17 75A 13 76C18 77A 14 78C23 79A 15 80O12 81A 16 82N9 83A 17 84O10 85A 18 86P5 87A 19 88O8 89A 20 90C19 91A 21 92C21 93A 22 94O22 95A 23 96C20 97M END 98> <InstanceId> 995JBI_6J8_A_501 100 101> <ChemCompId> 1026J8 103 104> <PdbId> 1055JBI 106 107> <ChainId> 108A 109 110> <ResidueNumber> 111501 112 113> <InsertionCode> 114 115 116> <Model> 1171 118 119> <AltIds> 120 121 122> <MissingHeavyAtoms> 1230 124 125> <ObservedFormula> 126C15 N O6 P 127 128> <Name> 129[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid 130 131> <SystematicName> 132[(2~{R})-5-(4-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]phosphonic acid 133 134> <Synonyms> 135 136 137> <Type> 138NON-POLYMER 139 140> <Formula> 141C15 H24 N O6 P 142 143> <MolecularWeight> 144345.328 145 146> <ModifiedDate> 1472016-08-18 148 149> <Parent> 150 151 152> <OneLetterCode> 153 154 155> <SubcomponentList> 156 157 158> <AmbiguousFlag> 159N 160 161> <InChI> 162InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)5-3-4-12-6-8-14(22-2)9-7-12/h6-9,13,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1 163 164> <InChIKey> 165QEUMCKOMQCGMBO-CYBMUJFWSA-N 166 167> <SMILES> 168CN(C(=O)C[C@@H](CCCc1ccc(cc1)OC)CP(=O)(O)O)O 169 170$$$$ 171