13C72_CX1_B_334 2 RCSB PDB12061708073D 3Coordinates from PDB:3C72:B:334 Model:1 without hydrogens 4 45 48 0 0 0 0 999 V2000 5 3.1100 17.9730 26.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6 2.8190 19.3390 26.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 7 3.8100 20.2650 27.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.5240 21.6140 27.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 9 5.0950 19.7970 27.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 10 5.3970 18.4310 27.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 11 4.4060 17.5150 27.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 12 4.7200 16.0010 27.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 13 5.4270 15.4910 25.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 14 4.7480 14.2180 25.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 15 5.2080 13.1200 25.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 16 3.8130 14.3520 24.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 17 5.5310 16.4980 24.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 18 6.7100 16.8380 24.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 19 7.7750 16.3640 24.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 20 6.6570 17.8680 23.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 21 7.4500 17.3630 21.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 22 7.6530 18.4600 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 23 8.7750 18.4430 19.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 24 8.9660 19.4240 18.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 25 8.0360 20.4230 18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 26 6.9050 20.4480 19.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27 6.7200 19.4800 20.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 28 7.1400 19.2050 23.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 29 8.5700 19.5570 23.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30 6.2510 20.1760 23.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31 5.0390 20.0130 23.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32 6.8240 21.5370 24.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 33 5.9950 22.1680 25.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 34 6.6080 23.4940 25.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 35 7.1010 23.7060 27.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 36 7.5510 24.9640 27.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 37 7.3110 25.5280 26.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 38 6.7420 24.6360 25.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 39 6.8890 22.5230 23.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 40 8.0570 23.0070 22.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 41 9.1460 22.6510 23.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 42 8.0540 23.9960 21.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 43 7.9920 23.7810 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 44 7.2730 24.7440 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 45 7.3400 26.0700 20.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 46 6.6040 27.0590 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 47 5.7960 26.7190 18.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 48 5.7210 25.3900 17.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 49 6.4510 24.3890 18.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 50 1 2 2 0 0 0 0 51 1 7 1 0 0 0 0 52 2 3 1 0 0 0 0 53 3 4 1 0 0 0 0 54 3 5 2 0 0 0 0 55 6 5 1 0 0 0 0 56 7 6 2 0 0 0 0 57 8 7 1 0 0 0 0 58 9 8 1 0 0 0 0 59 13 9 1 0 0 0 0 60 10 9 1 0 0 0 0 61 12 10 2 0 0 0 0 62 10 11 1 0 0 0 0 63 14 13 1 0 0 0 0 64 16 14 1 0 0 0 0 65 14 15 2 0 0 0 0 66 17 16 1 0 0 0 0 67 16 24 1 0 0 0 0 68 18 17 1 0 0 0 0 69 19 18 2 0 0 0 0 70 23 18 1 0 0 0 0 71 20 19 1 0 0 0 0 72 21 20 2 0 0 0 0 73 21 22 1 0 0 0 0 74 22 23 2 0 0 0 0 75 24 25 1 0 0 0 0 76 24 26 1 0 0 0 0 77 27 26 2 0 0 0 0 78 26 28 1 0 0 0 0 79 35 28 1 0 0 0 0 80 28 29 1 0 0 0 0 81 29 30 1 0 0 0 0 82 34 30 1 0 0 0 0 83 30 31 2 0 0 0 0 84 31 32 1 0 0 0 0 85 33 32 1 0 0 0 0 86 34 33 2 0 0 0 0 87 36 35 1 0 0 0 0 88 38 36 1 0 0 0 0 89 36 37 2 0 0 0 0 90 39 38 1 0 0 0 0 91 40 39 1 0 0 0 0 92 45 40 2 0 0 0 0 93 40 41 1 0 0 0 0 94 42 41 2 0 0 0 0 95 43 42 1 0 0 0 0 96 44 43 2 0 0 0 0 97 44 45 1 0 0 0 0 98A 1 99C40 100A 2 101C41 102A 3 103C42 104A 4 105O47 106A 5 107C43 108A 6 109C44 110A 7 111C39 112A 8 113C24 114A 9 115C23 116A 10 117C25 118A 11 119O26 120A 12 121O27 122A 13 123N22 124A 14 125C20 126A 15 127O21 128A 16 129C18 130A 17 131C19 132A 18 133C33 134A 19 135C34 136A 20 137C35 138A 21 139C36 140A 22 141C37 142A 23 143C38 144A 24 145N16 146A 25 147C17 148A 26 149C14 150A 27 151O15 152A 28 153C12 154A 29 155C13 156A 30 157C28 158A 31 159C29 160A 32 161N30 162A 33 163C31 164A 34 165N32 166A 35 167N10 168A 36 169C9 170A 37 171O11 172A 38 173O8 174A 39 175C7 176A 40 177C5 178A 41 179C6 180A 42 181C1 182A 43 183C2 184A 44 185C3 186A 45 187C4 188M END 189> <InstanceId> 1903C72_CX1_B_334 191 192> <ChemCompId> 193CX1 194 195> <PdbId> 1963C72 197 198> <ChainId> 199B 200 201> <ResidueNumber> 202334 203 204> <InsertionCode> 205 206 207> <Model> 2081 209 210> <AltIds> 211 212 213> <MissingHeavyAtoms> 2140 215 216> <ObservedFormula> 217C33 N5 O7 218 219> <Name> 220N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine 221 222> <SystematicName> 223(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-phenylmethoxycarbonylamino-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]propanoic acid 224 225> <Synonyms> 226 227 228> <Type> 229NON-POLYMER 230 231> <Formula> 232C33 H35 N5 O7 233 234> <MolecularWeight> 235613.66 236 237> <ModifiedDate> 2382011-06-04 239 240> <Parent> 241 242 243> <OneLetterCode> 244 245 246> <SubcomponentList> 247 248 249> <AmbiguousFlag> 250N 251 252> <InChI> 253InChI=1S/C33H35N5O7/c1-38(31(41)27(18-25-19-34-21-35-25)37-33(44)45-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)30(40)36-28(32(42)43)16-23-12-14-26(39)15-13-23/h2-15,19,21,27-29,39H,16-18,20H2,1H3,(H,34,35)(H,36,40)(H,37,44)(H,42,43)/t27-,28-,29-/m0/s1 254 255> <InChIKey> 256CPZRYRVSOCXUSE-AWCRTANDSA-N 257 258> <SMILES> 259CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 260 261$$$$ 262