14MS1_381_A_501 2 RCSB PDB12061713473D 3Coordinates from PDB:4MS1:A:501 Model:1 without hydrogens 4 14 14 0 0 0 0 999 V2000 5 -45.4230 20.1420 -25.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -46.4990 21.1210 -26.0820 P 0 0 0 0 0 0 0 0 0 0 0 0 7 -47.9250 20.2300 -26.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -49.0250 21.1840 -27.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -50.0160 20.4650 -28.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -51.0660 21.3780 -28.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 11 -45.9640 22.2610 -27.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 12 -46.9750 21.9370 -24.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -47.7610 21.0580 -23.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -46.9120 19.9740 -22.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -47.1040 19.8530 -21.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -48.5350 20.0700 -20.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -49.3030 21.2110 -21.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -48.4520 21.9720 -22.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 19 6 5 1 0 0 0 0 20 5 4 1 0 0 0 0 21 4 3 1 0 0 0 0 22 7 2 2 0 0 0 0 23 3 2 1 0 0 0 0 24 2 1 1 0 0 0 0 25 2 8 1 0 0 0 0 26 8 9 1 0 0 0 0 27 9 10 1 0 0 0 0 28 9 14 1 0 0 0 0 29 10 11 1 0 0 0 0 30 14 13 1 0 0 0 0 31 13 12 1 0 0 0 0 32 11 12 1 0 0 0 0 33A 1 34O1 35A 2 36P 37A 3 38C3 39A 4 40C2 41A 5 42C1 43A 6 44N 45A 7 46O2 47A 8 48C4 49A 9 50C5 51A 10 52C10 53A 11 54C9 55A 12 56C8 57A 13 58C7 59A 14 60C6 61M END 62> <InstanceId> 634MS1_381_A_501 64 65> <ChemCompId> 66381 67 68> <PdbId> 694MS1 70 71> <ChainId> 72A 73 74> <ResidueNumber> 75501 76 77> <InsertionCode> 78 79 80> <Model> 811 82 83> <AltIds> 84 85 86> <MissingHeavyAtoms> 870 88 89> <ObservedFormula> 90C10 N O2 P 91 92> <Name> 93(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid 94 95> <SystematicName> 963-azanylpropyl(cyclohexylmethyl)phosphinic acid 97 98> <Synonyms> 99CGP 46381 100 101> <Type> 102NON-POLYMER 103 104> <Formula> 105C10 H22 N O2 P 106 107> <MolecularWeight> 108219.261 109 110> <ModifiedDate> 1112013-12-06 112 113> <Parent> 114 115 116> <OneLetterCode> 117 118 119> <SubcomponentList> 120 121 122> <AmbiguousFlag> 123N 124 125> <InChI> 126InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13) 127 128> <InChIKey> 129XOESDNIUAWGCLU-UHFFFAOYSA-N 130 131> <SMILES> 132C1CCC(CC1)CP(=O)(CCCN)O 133 134$$$$ 135