11UML_FR4_A_1001 2 RCSB PDB12061704143D 3Coordinates from PDB:1UML:A:1001 Model:1 without hydrogens 4 33 36 0 0 0 0 999 V2000 5 51.8290 54.6770 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 6 51.8880 55.6880 21.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 7 51.8600 55.1000 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 8 51.7790 53.7750 22.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 9 51.7350 53.5200 21.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 10 51.6070 52.1810 20.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 11 51.3610 52.1210 19.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 12 51.7490 51.0960 21.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 13 51.9880 57.1300 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 14 53.4550 57.5680 21.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 15 54.2510 57.2110 22.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 16 51.1060 57.6310 20.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 17 49.6510 57.1520 20.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 18 49.0410 57.3030 19.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 19 48.5480 58.4350 18.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 20 48.0910 58.1640 17.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 21 48.3220 56.7580 17.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 22 48.9180 56.2500 18.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23 48.0750 55.9260 16.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 24 48.4170 54.5770 16.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 25 49.0150 54.0720 17.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26 49.2570 54.9300 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 27 49.3960 52.7740 17.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 28 49.1610 51.7710 16.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29 48.5250 51.8600 15.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 30 49.8040 50.4740 17.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 31 49.1790 49.2540 16.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32 47.5840 48.9190 18.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 33 47.8190 48.8890 17.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 34 46.8090 48.4760 16.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 35 45.5800 48.0760 16.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 36 45.3560 48.0770 18.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 37 46.3550 48.5030 18.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 38 1 2 1 0 0 0 0 39 1 5 2 0 0 0 0 40 2 3 1 0 0 0 0 41 2 9 1 0 0 0 0 42 3 4 2 0 0 0 0 43 4 5 1 0 0 0 0 44 5 6 1 0 0 0 0 45 6 7 2 0 0 0 0 46 6 8 1 0 0 0 0 47 9 10 1 0 0 0 0 48 9 12 1 0 0 0 0 49 10 11 1 0 0 0 0 50 12 13 1 0 0 0 0 51 13 14 1 0 0 0 0 52 14 15 1 0 0 0 0 53 14 18 1 0 0 0 0 54 15 16 2 0 0 0 0 55 16 17 1 0 0 0 0 56 17 18 2 0 0 0 0 57 17 19 1 0 0 0 0 58 18 22 1 0 0 0 0 59 19 20 2 0 0 0 0 60 20 21 1 0 0 0 0 61 21 22 2 0 0 0 0 62 21 23 1 0 0 0 0 63 23 24 1 0 0 0 0 64 24 25 2 0 0 0 0 65 24 26 1 0 0 0 0 66 26 27 1 0 0 0 0 67 27 29 1 0 0 0 0 68 28 29 2 0 0 0 0 69 28 33 1 0 0 0 0 70 29 30 1 0 0 0 0 71 30 31 2 0 0 0 0 72 31 32 1 0 0 0 0 73 32 33 2 0 0 0 0 74A 1 75C1 76A 2 77N2 78A 3 79C3 80A 4 81N4 82A 5 83C5 84A 6 85C8 86A 7 87O9 88A 8 89N10 90A 9 91C13 92A 10 93C14 94A 11 95O15 96A 12 97C18 98A 13 99C19 100A 14 101N22 102A 15 103C27 104A 16 105C28 106A 17 107C29 108A 18 109C30 110A 19 111C31 112A 20 113C32 114A 21 115C33 116A 22 117C34 118A 23 119N1 120A 24 121C2 122A 25 123O1 124A 26 125C4 126A 27 127C6 128A 28 129C7 130A 29 131C11 132A 30 133C9 134A 31 135C12 136A 32 137C10 138A 33 139C15 140M END 141> <InstanceId> 1421UML_FR4_A_1001 143 144> <ChemCompId> 145FR4 146 147> <PdbId> 1481UML 149 150> <ChainId> 151A 152 153> <ResidueNumber> 1541001 155 156> <InsertionCode> 157 158 159> <Model> 1601 161 162> <AltIds> 163 164 165> <MissingHeavyAtoms> 1660 167 168> <ObservedFormula> 169C25 N5 O3 170 171> <Name> 1721-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE 173 174> <SystematicName> 1751-[(2R)-1-hydroxy-4-[6-(3-phenylpropanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide 176 177> <Synonyms> 1781-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624 179 180> <Type> 181NON-POLYMER 182 183> <Formula> 184C25 H27 N5 O3 185 186> <MolecularWeight> 187445.514 188 189> <ModifiedDate> 1902011-06-04 191 192> <Parent> 193 194 195> <OneLetterCode> 196 197 198> <SubcomponentList> 199 200 201> <AmbiguousFlag> 202N 203 204> <InChI> 205InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1 206 207> <InChIKey> 208GUYYFMCFEPDDFL-OAQYLSRUSA-N 209 210> <SMILES> 211c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N 212 213$$$$ 214