15P2P_DHG_A_126 2 RCSB PDB12061719203D 3Coordinates from PDB:5P2P:A:126 Model:1 without hydrogens 4 28 27 0 0 0 0 999 V2000 5 -20.6290 -23.8870 -16.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -19.8670 -24.0330 -17.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -19.9400 -22.7360 -18.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -21.3630 -22.1700 -18.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -21.5710 -20.7030 -18.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -22.0690 -19.9380 -19.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -22.5060 -18.4340 -19.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -22.1790 -17.9140 -17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -21.3300 -16.6130 -17.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -21.2120 -16.0290 -16.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -22.5580 -15.8890 -15.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -22.5050 -16.4280 -14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -21.8250 -24.2650 -15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 18 -19.8250 -23.2640 -15.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 19 -19.3900 -23.8400 -12.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -20.3070 -23.0010 -13.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -20.3100 -21.4750 -13.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -21.5680 -20.8450 -14.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -22.7010 -20.9310 -13.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -23.9560 -20.5620 -13.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -21.5960 -25.0230 -10.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 26 -22.0560 -25.5660 -12.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 27 -20.1260 -23.9940 -11.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 28 -21.0880 -25.1970 -11.4870 P 0 0 0 0 0 0 0 0 0 0 0 0 29 -19.9720 -26.2280 -11.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 30 -19.2200 -26.2100 -10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -18.9920 -27.5500 -9.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32 -18.0830 -28.2230 -10.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 33 1 2 1 0 0 0 0 34 1 13 2 0 0 0 0 35 1 14 1 0 0 0 0 36 2 3 1 0 0 0 0 37 3 4 1 0 0 0 0 38 4 5 1 0 0 0 0 39 5 6 1 0 0 0 0 40 6 7 1 0 0 0 0 41 7 8 1 0 0 0 0 42 8 9 1 0 0 0 0 43 9 10 1 0 0 0 0 44 10 11 1 0 0 0 0 45 11 12 1 0 0 0 0 46 14 16 1 0 0 0 0 47 15 16 1 0 0 0 0 48 15 23 1 0 0 0 0 49 16 17 1 0 0 0 0 50 17 18 1 0 0 0 0 51 18 19 1 0 0 0 0 52 19 20 1 0 0 0 0 53 21 24 2 0 0 0 0 54 22 24 1 0 0 0 0 55 23 24 1 0 0 0 0 56 24 25 1 0 0 0 0 57 25 26 1 0 0 0 0 58 26 27 1 0 0 0 0 59 27 28 1 0 0 0 0 60A 1 61C1 62A 2 63C2 64A 3 65C3 66A 4 67C4 68A 5 69C5 70A 6 71C6 72A 7 73C7 74A 8 75C8 76A 9 77C9 78A 10 79C10 80A 11 81C11 82A 12 83C12 84A 13 85O1 86A 14 87N 88A 15 89CH1 90A 16 91CH2 92A 17 93CH3 94A 18 95CH4 96A 19 97CH5 98A 20 99CH6 100A 21 101O1P 102A 22 103O2P 104A 23 105O3P 106A 24 107P 108A 25 109OG1 110A 26 111CG1 112A 27 113CG2 114A 28 115OG2 116M END 117> <InstanceId> 1185P2P_DHG_A_126 119 120> <ChemCompId> 121DHG 122 123> <PdbId> 1245P2P 125 126> <ChainId> 127A 128 129> <ResidueNumber> 130126 131 132> <InsertionCode> 133 134 135> <Model> 1361 137 138> <AltIds> 139 140 141> <MissingHeavyAtoms> 1420 143 144> <ObservedFormula> 145C20 N O6 P 146 147> <Name> 148PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER 149 150> <SystematicName> 151[(2R)-2-(dodecanoylamino)hexyl] 2-hydroxyethyl hydrogen phosphate 152 153> <Synonyms> 154 155 156> <Type> 157NON-POLYMER 158 159> <Formula> 160C20 H42 N O6 P 161 162> <MolecularWeight> 163423.524 164 165> <ModifiedDate> 1662011-06-04 167 168> <Parent> 169 170 171> <OneLetterCode> 172 173 174> <SubcomponentList> 175 176 177> <AmbiguousFlag> 178N 179 180> <InChI> 181InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1 182 183> <InChIKey> 184SLLQAGCLXXPCKZ-LJQANCHMSA-N 185 186> <SMILES> 187CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO 188 189$$$$ 190