11QXL_FR8_A_1001 2 RCSB PDB12061703493D 3Coordinates from PDB:1QXL:A:1001 Model:1 without hydrogens 4 35 38 0 0 0 0 999 V2000 5 51.6200 54.4570 20.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 6 51.7420 55.4290 21.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 7 51.7530 54.7620 23.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8 51.7180 53.4410 22.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 9 51.5590 53.2580 21.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 10 51.3510 51.9560 20.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 11 51.1170 51.9070 19.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 12 51.4620 50.8560 21.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 13 51.7290 56.8740 21.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 14 53.1720 57.4710 21.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 15 54.0170 56.8090 22.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 16 50.8830 57.2580 20.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 17 49.3530 57.1200 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 18 48.6800 57.3870 19.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 19 48.0790 58.5510 19.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 47.5980 58.3980 17.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 47.9190 57.0630 17.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 22 48.5830 56.4510 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23 47.7070 56.3650 16.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 24 48.1520 55.0500 16.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 25 48.8100 54.4380 17.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 26 49.0050 55.1640 18.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 27 49.3280 53.1940 17.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 28 49.0430 52.2480 16.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29 48.4270 52.3840 15.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 30 49.5660 50.9080 16.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 31 48.4510 49.8730 16.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32 46.3970 47.1670 16.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 33 46.8070 47.4600 17.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 34 45.8770 47.5770 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 35 44.5550 47.2890 18.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 36 44.1590 46.9370 17.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 37 45.0680 46.8990 15.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 38 48.6290 49.0290 18.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 39 48.2440 47.5900 17.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 40 1 2 1 0 0 0 0 41 1 5 2 0 0 0 0 42 2 3 1 0 0 0 0 43 2 9 1 0 0 0 0 44 3 4 2 0 0 0 0 45 4 5 1 0 0 0 0 46 5 6 1 0 0 0 0 47 6 7 2 0 0 0 0 48 6 8 1 0 0 0 0 49 9 10 1 0 0 0 0 50 9 12 1 0 0 0 0 51 10 11 1 0 0 0 0 52 12 13 1 0 0 0 0 53 13 14 1 0 0 0 0 54 14 15 1 0 0 0 0 55 14 18 1 0 0 0 0 56 15 16 2 0 0 0 0 57 16 17 1 0 0 0 0 58 17 18 2 0 0 0 0 59 17 19 1 0 0 0 0 60 18 22 1 0 0 0 0 61 19 20 2 0 0 0 0 62 20 21 1 0 0 0 0 63 21 22 2 0 0 0 0 64 21 23 1 0 0 0 0 65 23 24 1 0 0 0 0 66 24 25 2 0 0 0 0 67 24 26 1 0 0 0 0 68 26 27 1 0 0 0 0 69 27 34 1 0 0 0 0 70 28 29 2 0 0 0 0 71 28 33 1 0 0 0 0 72 29 30 1 0 0 0 0 73 29 35 1 0 0 0 0 74 30 31 2 0 0 0 0 75 31 32 1 0 0 0 0 76 32 33 2 0 0 0 0 77 34 35 1 0 0 0 0 78A 1 79C1 80A 2 81N2 82A 3 83C3 84A 4 85N4 86A 5 87C5 88A 6 89C8 90A 7 91O9 92A 8 93N10 94A 9 95C13 96A 10 97C14 98A 11 99O15 100A 12 101C18 102A 13 103C19 104A 14 105N22 106A 15 107C27 108A 16 109C28 110A 17 111C29 112A 18 113C30 114A 19 115C31 116A 20 117C32 118A 21 119C33 120A 22 121C34 122A 23 123N1 124A 24 125C2 126A 25 127O1 128A 26 129C4 130A 27 131C6 132A 28 133C7 134A 29 135C11 136A 30 137C9 138A 31 139C12 140A 32 141C10 142A 33 143C15 144A 34 145C16 146A 35 147C17 148M END 149> <InstanceId> 1501QXL_FR8_A_1001 151 152> <ChemCompId> 153FR8 154 155> <PdbId> 1561QXL 157 158> <ChainId> 159A 160 161> <ResidueNumber> 1621001 163 164> <InsertionCode> 165 166 167> <Model> 1681 169 170> <AltIds> 171 172 173> <MissingHeavyAtoms> 1740 175 176> <ObservedFormula> 177C27 N5 O3 178 179> <Name> 1801-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE 181 182> <SystematicName> 1831-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide 184 185> <Synonyms> 186FR235380 187 188> <Type> 189NON-POLYMER 190 191> <Formula> 192C27 H31 N5 O3 193 194> <MolecularWeight> 195473.567 196 197> <ModifiedDate> 1982011-06-04 199 200> <Parent> 201 202 203> <OneLetterCode> 204 205 206> <SubcomponentList> 207 208 209> <AmbiguousFlag> 210N 211 212> <InChI> 213InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1 214 215> <InChIKey> 216SLLHIZOLSGWMLR-HSZRJFAPSA-N 217 218> <SMILES> 219c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N 220 221$$$$ 222